data_4805 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4805 _Entry.Title ; 1H, 13C and 15N chemical shifts of bovine ferric cytochrome b5 in complex with horse heart ferric cytochrome c ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2000-08-14 _Entry.Accession_date 2000-08-14 _Entry.Last_release_date 2000-11-15 _Entry.Original_release_date 2000-11-15 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Kellie Hom . . . 4805 2 Qi-Feng Ma . . . 4805 3 Gary Wolfe . . . 4805 4 Hong Zhang . . . 4805 5 Elizabeth Storch . M . 4805 6 Valerie Daggett . . . 4805 7 Vladimir Basus . J . 4805 8 Lucy Waskell . . . 4805 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4805 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 79 4805 '13C chemical shifts' 69 4805 '15N chemical shifts' 76 4805 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2000-11-15 2000-08-14 original author . 4805 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4803 'cyt b5 red' 4805 BMRB 4804 'cyt b5 N17D red' 4805 BMRB 4806 'cyt b5 oxid' 4805 BMRB 4807 'cyt b5 N17D oxid' 4805 BMRB 4808 'cyt b5 red - cyt c red complex' 4805 BMRB 4809 'cyt b5 N17D red - cyt c red complex' 4805 BMRB 4810 'cyt b5 oxid - cyt c oxid complex' 4805 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4805 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'NMR Studies of the Association of Cytochrome b5 with Cytochrome c' _Citation.Status 'in press' _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Kellie Hom . . . 4805 1 2 Qi-Feng Ma . . . 4805 1 3 Gary Wolfe . . . 4805 1 4 Hong Zhang . . . 4805 1 5 Elizabeth Storch . M . 4805 1 6 Valerie Daggett . . . 4805 1 7 Vladimir Basus . J . 4805 1 8 Lucy Waskell . . . 4805 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'bovine cytochrome b5' 4805 1 'heteronuclear NMR' 4805 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 4805 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Day, M. (1990) Striker, NMR Processing Program, unpublished, Copyright University of California, San Francisco ; _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . save_ save_ref_2 _Citation.Sf_category citations _Citation.Sf_framecode ref_2 _Citation.Entry_ID 4805 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 8520220 _Citation.Full_citation ; Delaglio, F., Grzesiek, S., Vuister, G.W., Zhu, G., Peifer, J. and Bax, A. (1995) J. Biomol. NMR 6, 277-293 ; _Citation.Title 'NMRPipe: a multidimensional spectral processing system based on UNIX pipes.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of biomolecular NMR' _Citation.Journal_volume 6 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0925-2738 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 277 _Citation.Page_last 293 _Citation.Year 1995 _Citation.Details ; The NMRPipe system is a UNIX software environment of processing, graphics, and analysis tools designed to meet current routine and research-oriented multidimensional processing requirements, and to anticipate and accommodate future demands and developments. The system is based on UNIX pipes, which allow programs running simultaneously to exchange streams of data under user control. In an NMRPipe processing scheme, a stream of spectral data flows through a pipeline of processing programs, each of which performs one component of the overall scheme, such as Fourier transformation or linear prediction. Complete multidimensional processing schemes are constructed as simple UNIX shell scripts. The processing modules themselves maintain and exploit accurate records of data sizes, detection modes, and calibration information in all dimensions, so that schemes can be constructed without the need to explicitly define or anticipate data sizes or storage details of real and imaginary channels during processing. The asynchronous pipeline scheme provides other substantial advantages, including high flexibility, favorable processing speeds, choice of both all-in-memory and disk-bound processing, easy adaptation to different data formats, simpler software development and maintenance, and the ability to distribute processing tasks on multi-CPU computers and computer networks. ; loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 F Delaglio F. . . 4805 3 2 S Grzesiek S. . . 4805 3 3 'G W' Vuister G. W. . 4805 3 4 G Zhu G. . . 4805 3 5 J Pfeifer J. . . 4805 3 6 A Bax A. . . 4805 3 stop_ save_ save_ref_3 _Citation.Sf_category citations _Citation.Sf_framecode ref_3 _Citation.Entry_ID 4805 _Citation.ID 4 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Goddard, T. and James, T.L. (1997) Sparky, NMR Display and Analysis Program, Version 3.3.2 Copyright University of California, San Francisco ; _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_cytb5 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_cytb5 _Assembly.Entry_ID 4805 _Assembly.ID 1 _Assembly.Name 'bovine ferric cytochrome b5-N17D in complex with horse heart ferric cytochrome c' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic yes _Assembly.Thiol_state 'all other bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4805 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 cytb5-N17D 1 $cytb5-N17D . . . native . . . . . 4805 1 2 cytc 2 $cytc . . . native . . . . . 4805 1 3 heme 3 $HEM . . . native . . . . . 4805 1 4 'heme c' 4 $HEC . . . native . . . . . 4805 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'bovine ferric cytochrome b5-N17D in complex with horse heart ferric cytochrome c' system 4805 1 cytb5-N17D abbreviation 4805 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cytb5-N17D _Entity.Sf_category entity _Entity.Sf_framecode cytb5-N17D _Entity.Entry_ID 4805 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'ferric cytochrome b5' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; AVKYYTLEEIQKHNDSKSTW LILHYKVYDLTKFLEEHPGG EEVLREQAGGDATENFEDVG HSTDARELSKTFIIGELHPD DR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 82 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9966 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-29 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 1058 . cytochrome_c . . . . . 99.04 104 98.06 98.06 6.47e-65 . . . . 4805 1 2 no BMRB 1107 . cytochrome_c . . . . . 99.04 104 98.06 98.06 6.47e-65 . . . . 4805 1 3 no BMRB 1108 . cytochrome_c . . . . . 99.04 104 98.06 98.06 6.47e-65 . . . . 4805 1 4 no BMRB 1109 . cytochrome_c . . . . . 99.04 104 98.06 98.06 6.47e-65 . . . . 4805 1 5 no BMRB 1110 . cytochrome_c . . . . . 99.04 104 98.06 98.06 6.47e-65 . . . . 4805 1 6 no BMRB 1111 . cytochrome_c . . . . . 99.04 104 98.06 98.06 6.47e-65 . . . . 4805 1 7 no BMRB 1112 . cytochrome_c . . . . . 99.04 104 98.06 98.06 6.47e-65 . . . . 4805 1 8 no BMRB 1113 . cytochrome_c . . . . . 99.04 104 98.06 98.06 6.47e-65 . . . . 4805 1 9 no BMRB 1114 . cytochrome_c . . . . . 99.04 104 98.06 98.06 6.47e-65 . . . . 4805 1 10 no BMRB 1116 . cytochrome_c . . . . . 99.04 104 98.06 98.06 6.47e-65 . . . . 4805 1 11 no BMRB 1170 . cytochrome_c . . . . . 99.04 104 98.06 98.06 6.47e-65 . . . . 4805 1 12 no BMRB 1171 . cytochrome_c . . . . . 99.04 104 98.06 98.06 6.47e-65 . . . . 4805 1 13 no BMRB 1404 . cytochrome_c . . . . . 99.04 104 98.06 98.06 6.47e-65 . . . . 4805 1 14 no BMRB 16759 . cytochrome_c . . . . . 100.00 104 100.00 100.00 2.96e-68 . . . . 4805 1 15 no BMRB 17120 . cytc . . . . . 100.00 105 99.04 100.00 4.68e-68 . . . . 4805 1 16 no BMRB 17215 . Cc . . . . . 100.00 105 99.04 100.00 4.68e-68 . . . . 4805 1 17 no BMRB 17340 . cytc . . . . . 100.00 104 100.00 100.00 2.96e-68 . . . . 4805 1 18 no BMRB 1736 . cytochrome_c . . . . . 99.04 104 98.06 98.06 6.47e-65 . . . . 4805 1 19 no BMRB 1783 . cytochrome_c . . . . . 99.04 104 98.06 98.06 6.47e-65 . . . . 4805 1 20 no BMRB 17847 . hCc . . . . . 100.00 104 100.00 100.00 2.96e-68 . . . . 4805 1 21 no BMRB 17848 . hCc . . . . . 100.00 104 100.00 100.00 2.96e-68 . . . . 4805 1 22 no BMRB 1785 . cytochrome_c . . . . . 99.04 104 98.06 98.06 6.47e-65 . . . . 4805 1 23 no BMRB 1787 . cytochrome_c . . . . . 99.04 104 98.06 98.06 6.47e-65 . . . . 4805 1 24 no BMRB 1789 . cytochrome_c . . . . . 99.04 104 98.06 98.06 6.47e-65 . . . . 4805 1 25 no BMRB 216 . cytochrome_c . . . . . 99.04 104 98.06 98.06 6.47e-65 . . . . 4805 1 26 no BMRB 220 . cytochrome_c . . . . . 99.04 104 98.06 98.06 6.47e-65 . . . . 4805 1 27 no BMRB 224 . cytochrome_c . . . . . 99.04 104 98.06 98.06 6.47e-65 . . . . 4805 1 28 no BMRB 2366 . cytochrome_c . . . . . 99.04 104 98.06 98.06 6.47e-65 . . . . 4805 1 29 no BMRB 2367 . cytochrome_c . . . . . 99.04 104 98.06 98.06 6.47e-65 . . . . 4805 1 30 no BMRB 2368 . cytochrome_c . . . . . 99.04 104 98.06 98.06 6.47e-65 . . . . 4805 1 31 no BMRB 243 . "cytochrome c" . . . . . 100.00 104 100.00 100.00 2.96e-68 . . . . 4805 1 32 no BMRB 244 . "cytochrome c" . . . . . 100.00 104 100.00 100.00 2.96e-68 . . . . 4805 1 33 no BMRB 274 . "cytochrome c" . . . . . 100.00 104 100.00 100.00 2.96e-68 . . . . 4805 1 34 no BMRB 285 . cytochrome_c . . . . . 99.04 104 98.06 98.06 6.47e-65 . . . . 4805 1 35 no BMRB 286 . cytochrome_c . . . . . 99.04 104 98.06 98.06 6.47e-65 . . . . 4805 1 36 no BMRB 316 . cytochrome_c . . . . . 99.04 104 98.06 98.06 6.47e-65 . . . . 4805 1 37 no BMRB 317 . cytochrome_c . . . . . 99.04 104 98.06 98.06 6.47e-65 . . . . 4805 1 38 no BMRB 336 . cytochrome_c . . . . . 99.04 104 98.06 98.06 6.47e-65 . . . . 4805 1 39 no BMRB 4189 . hh_cytc . . . . . 100.00 104 100.00 100.00 2.96e-68 . . . . 4805 1 40 no BMRB 436 . cytochrome_c . . . . . 99.04 104 98.06 98.06 6.47e-65 . . . . 4805 1 41 no BMRB 437 . cytochrome_c . . . . . 99.04 104 98.06 98.06 6.47e-65 . . . . 4805 1 42 no BMRB 438 . cytochrome_c . . . . . 99.04 104 98.06 98.06 6.47e-65 . . . . 4805 1 43 no BMRB 439 . cytochrome_c . . . . . 99.04 104 98.06 98.06 6.47e-65 . . . . 4805 1 44 no BMRB 4808 . cytc . . . . . 100.00 104 100.00 100.00 2.96e-68 . . . . 4805 1 45 no BMRB 4809 . cytc . . . . . 100.00 104 100.00 100.00 2.96e-68 . . . . 4805 1 46 no BMRB 4810 . cytc . . . . . 100.00 104 100.00 100.00 2.96e-68 . . . . 4805 1 47 no BMRB 499 . cytochrome_c . . . . . 99.04 104 98.06 98.06 6.47e-65 . . . . 4805 1 48 no BMRB 5026 . cytochrome . . . . . 100.00 104 100.00 100.00 2.96e-68 . . . . 4805 1 49 no BMRB 5372 . cyt_c . . . . . 100.00 104 100.00 100.00 2.96e-68 . . . . 4805 1 50 no BMRB 543 . cytochrome_c . . . . . 99.04 104 98.06 98.06 6.47e-65 . . . . 4805 1 51 no BMRB 544 . cytochrome_c . . . . . 99.04 104 98.06 98.06 6.47e-65 . . . . 4805 1 52 no BMRB 545 . cytochrome_c . . . . . 99.04 104 98.06 98.06 6.47e-65 . . . . 4805 1 53 no BMRB 546 . cytochrome_c . . . . . 99.04 104 98.06 98.06 6.47e-65 . . . . 4805 1 54 no BMRB 5660 . cyt_c . . . . . 100.00 104 100.00 100.00 2.96e-68 . . . . 4805 1 55 no BMRB 5827 . cyt_c . . . . . 100.00 104 98.08 100.00 1.73e-66 . . . . 4805 1 56 no BMRB 5828 . cyt_c . . . . . 100.00 104 98.08 100.00 1.73e-66 . . . . 4805 1 57 no BMRB 5829 . cyt_c . . . . . 100.00 104 100.00 100.00 2.96e-68 . . . . 4805 1 58 no BMRB 5830 . cyt_c . . . . . 100.00 104 100.00 100.00 2.96e-68 . . . . 4805 1 59 no BMRB 630 . cytochrome_c . . . . . 99.04 104 98.06 98.06 6.47e-65 . . . . 4805 1 60 no BMRB 645 . cytochrome_c . . . . . 99.04 104 98.06 98.06 6.47e-65 . . . . 4805 1 61 no BMRB 649 . cytochrome_c . . . . . 67.31 72 97.14 97.14 1.69e-40 . . . . 4805 1 62 no BMRB 665 . cytochrome_c . . . . . 99.04 104 98.06 98.06 6.47e-65 . . . . 4805 1 63 no BMRB 672 . cytochrome_c . . . . . 99.04 104 98.06 98.06 6.47e-65 . . . . 4805 1 64 no BMRB 673 . cytochrome_c . . . . . 99.04 104 98.06 98.06 6.47e-65 . . . . 4805 1 65 no BMRB 944 . cytochrome_c . . . . . 99.04 104 98.06 98.06 6.47e-65 . . . . 4805 1 66 no BMRB 946 . cytochrome_c . . . . . 99.04 104 98.06 98.06 6.47e-65 . . . . 4805 1 67 no BMRB 947 . cytochrome_c . . . . . 99.04 104 98.06 98.06 6.47e-65 . . . . 4805 1 68 no BMRB 948 . cytochrome_c . . . . . 99.04 104 98.06 98.06 6.47e-65 . . . . 4805 1 69 no PDB 1AKK . "Solution Structure Of Oxidized Horse Heart Cytochrome C, Nmr, Minimized Average Structure" . . . . . 100.00 104 100.00 100.00 2.96e-68 . . . . 4805 1 70 no PDB 1CRC . "Cytochrome C At Low Ionic Strength" . . . . . 100.00 105 100.00 100.00 3.06e-68 . . . . 4805 1 71 no PDB 1FI7 . "Solution Structure Of The Imidazole Complex Of Cytochrome C" . . . . . 100.00 104 100.00 100.00 2.96e-68 . . . . 4805 1 72 no PDB 1FI9 . "Solution Structure Of The Imidazole Complex Of Cytochrome C" . . . . . 100.00 104 100.00 100.00 2.96e-68 . . . . 4805 1 73 no PDB 1GIW . "Solution Structure Of Reduced Horse Heart Cytochrome C, Nmr, Minimized Average Structure" . . . . . 99.04 104 100.00 100.00 1.49e-67 . . . . 4805 1 74 no PDB 1HRC . "High-Resolution Three-Dimensional Structure Of Horse Heart Cytochrome C" . . . . . 100.00 105 100.00 100.00 3.06e-68 . . . . 4805 1 75 no PDB 1I5T . "Solution Structure Of Cyanoferricytochrome C" . . . . . 100.00 104 100.00 100.00 2.96e-68 . . . . 4805 1 76 no PDB 1LC1 . "Solution Structure Of Reduced Horse Heart Cytochrome C In 30% Acetonitrile Solution, Nmr Minimized Average Structure" . . . . . 100.00 104 100.00 100.00 2.96e-68 . . . . 4805 1 77 no PDB 1LC2 . "Solution Structure Of Reduced Horse Heart Cytochrome C In 30% Acetonitrile Solution, Nmr 30 Structures" . . . . . 100.00 104 100.00 100.00 2.96e-68 . . . . 4805 1 78 no PDB 1M60 . "Solution Structure Of Zinc-Substituted Cytochrome C" . . . . . 100.00 104 100.00 100.00 2.96e-68 . . . . 4805 1 79 no PDB 1OCD . "Cytochrome C (Oxidized) From Equus Caballus, Nmr, Minimized Average Structure" . . . . . 100.00 104 100.00 100.00 2.96e-68 . . . . 4805 1 80 no PDB 1U75 . "Electron Transfer Complex Between Horse Heart Cytochrome C And Zinc- Porphyrin Substituted Cytochrome C Peroxidase" . . . . . 100.00 104 100.00 100.00 2.96e-68 . . . . 4805 1 81 no PDB 1WEJ . "Igg1 Fab Fragment (Of E8 Antibody) Complexed With Horse Cytochrome C At 1.8 A Resolution" . . . . . 100.00 105 100.00 100.00 3.06e-68 . . . . 4805 1 82 no PDB 2B4Z . "Crystal Structure Of Cytochrome C From Bovine Heart At 1.5 A Resolution." . . . . . 100.00 104 97.12 98.08 5.75e-66 . . . . 4805 1 83 no PDB 2FRC . "Cytochrome C (Reduced) From Equus Caballus, Nmr, Minimized Average Structure" . . . . . 100.00 104 100.00 100.00 2.96e-68 . . . . 4805 1 84 no PDB 2GIW . "Solution Structure Of Reduced Horse Heart Cytochrome C, Nmr, 40 Structures" . . . . . 100.00 104 100.00 100.00 2.96e-68 . . . . 4805 1 85 no PDB 2PCB . "Crystal Structure Of A Complex Between Electron Transfer Partners, Cytochrome C Peroxidase And Cytochrome C" . . . . . 100.00 104 100.00 100.00 2.96e-68 . . . . 4805 1 86 no PDB 2YBB . "Fitted Model For Bovine Mitochondrial Supercomplex I1iii2iv1 By Single Particle Cryo-Em (Emd-1876)" . . . . . 100.00 104 97.12 98.08 5.75e-66 . . . . 4805 1 87 no PDB 3J2T . "An Improved Model Of The Human Apoptosome" . . . . . 100.00 104 97.12 98.08 5.75e-66 . . . . 4805 1 88 no PDB 3NBS . "Crystal Structure Of Dimeric Cytochrome C From Horse Heart" . . . . . 100.00 104 100.00 100.00 2.96e-68 . . . . 4805 1 89 no PDB 3NBT . "Crystal Structure Of Trimeric Cytochrome C From Horse Heart" . . . . . 100.00 104 100.00 100.00 2.96e-68 . . . . 4805 1 90 no PDB 3O1Y . "Electron Transfer Complexes: Experimental Mapping Of The Redox- Dependent Cytochrome C Electrostatic Surface" . . . . . 100.00 105 100.00 100.00 3.06e-68 . . . . 4805 1 91 no PDB 3O20 . "Electron Transfer Complexes:experimental Mapping Of The Redox- Dependent Cytochrome C Electrostatic Surface" . . . . . 100.00 105 100.00 100.00 3.06e-68 . . . . 4805 1 92 no PDB 3WC8 . "Dimeric Horse Cytochrome C Obtained By Refolding With Desalting Method" . . . . . 100.00 104 100.00 100.00 2.96e-68 . . . . 4805 1 93 no PDB 3WUI . "Dimeric Horse Cytochrome C Formed By Refolding From Molten Globule State" . . . . . 100.00 104 100.00 100.00 2.96e-68 . . . . 4805 1 94 no PDB 4NFG . "K13r Mutant Of Horse Cytochrome C And Yeast Cytochrome C Peroxidase Complex" . . . . . 100.00 104 97.12 100.00 2.74e-66 . . . . 4805 1 95 no PDB 4RSZ . "The X-ray Structure Of The Primary Adduct Formed In The Reaction Between Cisplatin And Cytochrome C" . . . . . 100.00 104 100.00 100.00 2.96e-68 . . . . 4805 1 96 no GB AAB33495 . "apocytochrome c [horses, heart, Peptide, 104 aa]" . . . . . 100.00 104 98.08 98.08 3.09e-66 . . . . 4805 1 97 no GB AAI05398 . "Cytochrome c, somatic [Bos taurus]" . . . . . 100.00 105 97.12 98.08 4.72e-66 . . . . 4805 1 98 no GB AAX77008 . "cytochrome c-like protein [Sus scrofa]" . . . . . 100.00 105 97.12 98.08 4.72e-66 . . . . 4805 1 99 no GB ABA06541 . "mitochondrial cytochrome c [Bubalus bubalis]" . . . . . 100.00 104 97.12 98.08 5.75e-66 . . . . 4805 1 100 no GB AEB61027 . "cytochrome c-like protein, partial [Equus caballus]" . . . . . 100.00 127 100.00 100.00 8.74e-69 . . . . 4805 1 101 no PRF 610169A . "cytochrome c" . . . . . 100.00 104 100.00 100.00 2.96e-68 . . . . 4805 1 102 no PRF 711086A . "cytochrome c" . . . . . 100.00 104 97.12 100.00 1.68e-67 . . . . 4805 1 103 no REF NP_001039526 . "cytochrome c [Bos taurus]" . . . . . 100.00 105 97.12 98.08 4.72e-66 . . . . 4805 1 104 no REF NP_001123442 . "cytochrome c [Sus scrofa]" . . . . . 100.00 105 97.12 98.08 4.72e-66 . . . . 4805 1 105 no REF NP_001157486 . "cytochrome c [Equus caballus]" . . . . . 100.00 105 99.04 100.00 4.68e-68 . . . . 4805 1 106 no REF XP_004007999 . "PREDICTED: cytochrome c-like [Ovis aries]" . . . . . 100.00 105 97.12 98.08 4.72e-66 . . . . 4805 1 107 no REF XP_004418964 . "PREDICTED: cytochrome c-like [Ceratotherium simum simum]" . . . . . 100.00 105 98.08 99.04 1.77e-67 . . . . 4805 1 108 no SP P00004 . "RecName: Full=Cytochrome c [Equus caballus]" . . . . . 100.00 105 100.00 100.00 2.35e-68 . . . . 4805 1 109 no SP P62894 . "RecName: Full=Cytochrome c [Bos taurus]" . . . . . 100.00 105 97.12 98.08 4.72e-66 . . . . 4805 1 110 no SP P62895 . "RecName: Full=Cytochrome c [Sus scrofa]" . . . . . 100.00 105 97.12 98.08 4.72e-66 . . . . 4805 1 111 no SP P62896 . "RecName: Full=Cytochrome c [Ovis aries]" . . . . . 100.00 105 97.12 98.08 4.72e-66 . . . . 4805 1 112 no SP P68096 . "RecName: Full=Cytochrome c [Equus burchellii]" . . . . . 100.00 105 99.04 100.00 4.68e-68 . . . . 4805 1 113 no TPG DAA30512 . "TPA: cytochrome c [Bos taurus]" . . . . . 100.00 105 97.12 98.08 4.72e-66 . . . . 4805 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ferric cytochrome b5' common 4805 1 N17D variant 4805 1 cytb5 abbreviation 4805 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 3 ALA . 4805 1 2 4 VAL . 4805 1 3 5 LYS . 4805 1 4 6 TYR . 4805 1 5 7 TYR . 4805 1 6 8 THR . 4805 1 7 9 LEU . 4805 1 8 10 GLU . 4805 1 9 11 GLU . 4805 1 10 12 ILE . 4805 1 11 13 GLN . 4805 1 12 14 LYS . 4805 1 13 15 HIS . 4805 1 14 16 ASN . 4805 1 15 17 ASP . 4805 1 16 18 SER . 4805 1 17 19 LYS . 4805 1 18 20 SER . 4805 1 19 21 THR . 4805 1 20 22 TRP . 4805 1 21 23 LEU . 4805 1 22 24 ILE . 4805 1 23 25 LEU . 4805 1 24 26 HIS . 4805 1 25 27 TYR . 4805 1 26 28 LYS . 4805 1 27 29 VAL . 4805 1 28 30 TYR . 4805 1 29 31 ASP . 4805 1 30 32 LEU . 4805 1 31 33 THR . 4805 1 32 34 LYS . 4805 1 33 35 PHE . 4805 1 34 36 LEU . 4805 1 35 37 GLU . 4805 1 36 38 GLU . 4805 1 37 39 HIS . 4805 1 38 40 PRO . 4805 1 39 41 GLY . 4805 1 40 42 GLY . 4805 1 41 43 GLU . 4805 1 42 44 GLU . 4805 1 43 45 VAL . 4805 1 44 46 LEU . 4805 1 45 47 ARG . 4805 1 46 48 GLU . 4805 1 47 49 GLN . 4805 1 48 50 ALA . 4805 1 49 51 GLY . 4805 1 50 52 GLY . 4805 1 51 53 ASP . 4805 1 52 54 ALA . 4805 1 53 55 THR . 4805 1 54 56 GLU . 4805 1 55 57 ASN . 4805 1 56 58 PHE . 4805 1 57 59 GLU . 4805 1 58 60 ASP . 4805 1 59 61 VAL . 4805 1 60 62 GLY . 4805 1 61 63 HIS . 4805 1 62 64 SER . 4805 1 63 65 THR . 4805 1 64 66 ASP . 4805 1 65 67 ALA . 4805 1 66 68 ARG . 4805 1 67 69 GLU . 4805 1 68 70 LEU . 4805 1 69 71 SER . 4805 1 70 72 LYS . 4805 1 71 73 THR . 4805 1 72 74 PHE . 4805 1 73 75 ILE . 4805 1 74 76 ILE . 4805 1 75 77 GLY . 4805 1 76 78 GLU . 4805 1 77 79 LEU . 4805 1 78 80 HIS . 4805 1 79 81 PRO . 4805 1 80 82 ASP . 4805 1 81 83 ASP . 4805 1 82 84 ARG . 4805 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 4805 1 . VAL 2 2 4805 1 . LYS 3 3 4805 1 . TYR 4 4 4805 1 . TYR 5 5 4805 1 . THR 6 6 4805 1 . LEU 7 7 4805 1 . GLU 8 8 4805 1 . GLU 9 9 4805 1 . ILE 10 10 4805 1 . GLN 11 11 4805 1 . LYS 12 12 4805 1 . HIS 13 13 4805 1 . ASN 14 14 4805 1 . ASP 15 15 4805 1 . SER 16 16 4805 1 . LYS 17 17 4805 1 . SER 18 18 4805 1 . THR 19 19 4805 1 . TRP 20 20 4805 1 . LEU 21 21 4805 1 . ILE 22 22 4805 1 . LEU 23 23 4805 1 . HIS 24 24 4805 1 . TYR 25 25 4805 1 . LYS 26 26 4805 1 . VAL 27 27 4805 1 . TYR 28 28 4805 1 . ASP 29 29 4805 1 . LEU 30 30 4805 1 . THR 31 31 4805 1 . LYS 32 32 4805 1 . PHE 33 33 4805 1 . LEU 34 34 4805 1 . GLU 35 35 4805 1 . GLU 36 36 4805 1 . HIS 37 37 4805 1 . PRO 38 38 4805 1 . GLY 39 39 4805 1 . GLY 40 40 4805 1 . GLU 41 41 4805 1 . GLU 42 42 4805 1 . VAL 43 43 4805 1 . LEU 44 44 4805 1 . ARG 45 45 4805 1 . GLU 46 46 4805 1 . GLN 47 47 4805 1 . ALA 48 48 4805 1 . GLY 49 49 4805 1 . GLY 50 50 4805 1 . ASP 51 51 4805 1 . ALA 52 52 4805 1 . THR 53 53 4805 1 . GLU 54 54 4805 1 . ASN 55 55 4805 1 . PHE 56 56 4805 1 . GLU 57 57 4805 1 . ASP 58 58 4805 1 . VAL 59 59 4805 1 . GLY 60 60 4805 1 . HIS 61 61 4805 1 . SER 62 62 4805 1 . THR 63 63 4805 1 . ASP 64 64 4805 1 . ALA 65 65 4805 1 . ARG 66 66 4805 1 . GLU 67 67 4805 1 . LEU 68 68 4805 1 . SER 69 69 4805 1 . LYS 70 70 4805 1 . THR 71 71 4805 1 . PHE 72 72 4805 1 . ILE 73 73 4805 1 . ILE 74 74 4805 1 . GLY 75 75 4805 1 . GLU 76 76 4805 1 . LEU 77 77 4805 1 . HIS 78 78 4805 1 . PRO 79 79 4805 1 . ASP 80 80 4805 1 . ASP 81 81 4805 1 . ARG 82 82 4805 1 stop_ save_ save_cytc _Entity.Sf_category entity _Entity.Sf_framecode cytc _Entity.Entry_ID 4805 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'cytochrome c' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GDVEKGKKIFVQKCAQCHTV EKGGKHKTGPNLHGLFGRKT GQAPGFTYTDANKNKGITWK EETLMEYLENPKKYIPGTKM IFAGIKKKTEREDLIAYLKK ATNE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 104 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . . SWISS-PROT P68097 . 'Cytochrome c' . . . . . 100.00 105 99.04 100.00 1.64e-53 . . . . 4805 2 . . SWISS-PROT P68096 . 'Cytochrome c' . . . . . 100.00 105 99.04 100.00 1.64e-53 . . . . 4805 2 . . SWISS-PROT P00004 . 'Cytochrome c' . . . . . 100.00 105 100.00 100.00 9.71e-54 . . . . 4805 2 . . REF XP_001498872 . 'PREDICTED: similar to Cytochrome c, somatic [Equus caballus]' . . . . . 100.00 105 99.04 100.00 1.64e-53 . . . . 4805 2 . . PRF 610169A . 'cytochrome c' . . . . . 100.00 104 100.00 100.00 1.19e-53 . . . . 4805 2 . . GenBank AAB33495 . 'apocytochrome c [horses, heart, Peptide, 104 aa]' . . . . . 100.00 104 98.08 98.08 4.15e-52 . . . . 4805 2 . . PDB 2PCB . 'Crystal Structure Of A Complex Between Electron Transfer Partners, Cytochrome C Peroxidase And Cytochrome C' . . . . . 100.00 104 100.00 100.00 1.19e-53 . . . . 4805 2 . . PDB 2GIW . 'Solution Structure Of Reduced Horse Heart Cytochrome C, Nmr, 40 Structures' . . . . . 100.00 104 100.00 100.00 1.19e-53 . . . . 4805 2 . . PDB 2FRC . 'Cytochrome C (Reduced) From Equus Caballus, Nmr, Minimized Average Structure' . . . . . 100.00 104 100.00 100.00 1.19e-53 . . . . 4805 2 . . PDB 1WEJ . 'Igg1 Fab Fragment (Of E8 Antibody) Complexed With Horse Cytochrome C At 1.8 A Resolution' . . . . . 100.00 104 100.00 100.00 1.19e-53 . . . . 4805 2 . . PDB 1U75 . 'Electron Transfer Complex Between Horse Heart Cytochrome C And Zinc-Porphyrin Substituted Cytochrome C Peroxidase' . . . . . 100.00 104 100.00 100.00 1.19e-53 . . . . 4805 2 . . PDB 1OCD . 'Cytochrome C (Oxidized) From Equus Caballus, Nmr, Minimized Average Structure' . . . . . 100.00 104 100.00 100.00 1.19e-53 . . . . 4805 2 . . PDB 1M60 . 'Solution Structure Of Zinc-Substituted Cytochrome C' . . . . . 100.00 104 100.00 100.00 1.19e-53 . . . . 4805 2 . . PDB 1LC2 . 'Solution Structure Of Reduced Horse Heart Cytochrome C In 30% Acetonitrile Solution, Nmr 30 Structures' . . . . . 100.00 104 100.00 100.00 1.19e-53 . . . . 4805 2 . . PDB 1LC1 . 'Solution Structure Of Reduced Horse Heart Cytochrome C In 30% Acetonitrile Solution, Nmr Minimized Average Structure' . . . . . 100.00 104 100.00 100.00 1.19e-53 . . . . 4805 2 . . PDB 1I5T . 'Solution Structure Of Cyanoferricytochrome C' . . . . . 100.00 104 100.00 100.00 1.19e-53 . . . . 4805 2 . . PDB 1HRC . 'High-Resolution Three-Dimensional Structure Of Horse Heart Cytochrome C' . . . . . 100.00 104 100.00 100.00 1.19e-53 . . . . 4805 2 . . PDB 1GIW . 'Solution Structure Of Reduced Horse Heart Cytochrome C, Nmr, Minimized Average Structure' . . . . . 99.04 104 100.00 100.00 4.08e-53 . . . . 4805 2 . . PDB 1FI9 . 'Solution Structure Of The Imidazole Complex Of Cytochrome C' . . . . . 100.00 104 100.00 100.00 1.19e-53 . . . . 4805 2 . . PDB 1FI7 . 'Solution Structure Of The Imidazole Complex Of Cytochrome C' . . . . . 100.00 104 100.00 100.00 1.19e-53 . . . . 4805 2 . . PDB 1CRC . 'Cytochrome C At Low Ionic Strength' . . . . . 100.00 104 100.00 100.00 1.19e-53 . . . . 4805 2 . . PDB 1AKK . 'Solution Structure Of Oxidized Horse Heart Cytochrome C, Nmr, Minimized Average Structure' . . . . . 100.00 104 100.00 100.00 1.19e-53 . . . . 4805 2 . . BMRB 948 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 4805 2 . . BMRB 947 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 4805 2 . . BMRB 946 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 4805 2 . . BMRB 944 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 4805 2 . . BMRB 673 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 4805 2 . . BMRB 672 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 4805 2 . . BMRB 665 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 4805 2 . . BMRB 645 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 4805 2 . . BMRB 630 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 4805 2 . . BMRB 5830 . 'Horse cytochrome c' . . . . . 100.00 104 100.00 100.00 1.19e-53 . . . . 4805 2 . . BMRB 5829 . 'Horse cytochrome c' . . . . . 100.00 104 100.00 100.00 1.19e-53 . . . . 4805 2 . . BMRB 5828 . 'Horse cytochrome c' . . . . . 100.00 104 98.08 100.00 2.67e-52 . . . . 4805 2 . . BMRB 5827 . 'Horse cytochrome c' . . . . . 100.00 104 98.08 100.00 2.67e-52 . . . . 4805 2 . . BMRB 5660 . 'oxidized cytochrome c' . . . . . 100.00 104 100.00 100.00 1.19e-53 . . . . 4805 2 . . BMRB 546 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 4805 2 . . BMRB 545 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 4805 2 . . BMRB 544 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 4805 2 . . BMRB 543 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 4805 2 . . BMRB 5372 . 'cytochrome c' . . . . . 100.00 104 100.00 100.00 1.19e-53 . . . . 4805 2 . . BMRB 5026 . 'cytochrome C' . . . . . 100.00 104 100.00 100.00 1.19e-53 . . . . 4805 2 . . BMRB 499 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 4805 2 . . BMRB 4810 . 'ferric cytochrome c' . . . . . 100.00 104 100.00 100.00 1.19e-53 . . . . 4805 2 . . BMRB 4809 . 'cytochrome c' . . . . . 100.00 104 100.00 100.00 1.19e-53 . . . . 4805 2 . . BMRB 4808 . 'cytochrome c' . . . . . 100.00 104 100.00 100.00 1.19e-53 . . . . 4805 2 . . BMRB 439 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 4805 2 . . BMRB 438 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 4805 2 . . BMRB 437 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 4805 2 . . BMRB 436 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 4805 2 . . BMRB 4189 . 'cytochrome c' . . . . . 100.00 104 100.00 100.00 1.19e-53 . . . . 4805 2 . . BMRB 336 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 4805 2 . . BMRB 317 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 4805 2 . . BMRB 316 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 4805 2 . . BMRB 286 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 4805 2 . . BMRB 285 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 4805 2 . . BMRB 274 . 'cytochrome c' . . . . . 100.00 104 100.00 100.00 1.19e-53 . . . . 4805 2 . . BMRB 244 . 'cytochrome c' . . . . . 100.00 104 100.00 100.00 1.19e-53 . . . . 4805 2 . . BMRB 243 . 'cytochrome c' . . . . . 100.00 104 100.00 100.00 1.19e-53 . . . . 4805 2 . . BMRB 2368 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 4805 2 . . BMRB 2367 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 4805 2 . . BMRB 2366 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 4805 2 . . BMRB 224 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 4805 2 . . BMRB 220 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 4805 2 . . BMRB 216 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 4805 2 . . BMRB 1789 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 4805 2 . . BMRB 1787 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 4805 2 . . BMRB 1785 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 4805 2 . . BMRB 1783 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 4805 2 . . BMRB 1736 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 4805 2 . . BMRB 1404 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 4805 2 . . BMRB 1171 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 4805 2 . . BMRB 1170 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 4805 2 . . BMRB 1116 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 4805 2 . . BMRB 1114 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 4805 2 . . BMRB 1113 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 4805 2 . . BMRB 1112 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 4805 2 . . BMRB 1111 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 4805 2 . . BMRB 1110 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 4805 2 . . BMRB 1109 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 4805 2 . . BMRB 1108 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 4805 2 . . BMRB 1107 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 4805 2 . . BMRB 1058 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 4805 2 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'cytochrome c' common 4805 2 cytc abbreviation 4805 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 4805 2 2 . ASP . 4805 2 3 . VAL . 4805 2 4 . GLU . 4805 2 5 . LYS . 4805 2 6 . GLY . 4805 2 7 . LYS . 4805 2 8 . LYS . 4805 2 9 . ILE . 4805 2 10 . PHE . 4805 2 11 . VAL . 4805 2 12 . GLN . 4805 2 13 . LYS . 4805 2 14 . CYS . 4805 2 15 . ALA . 4805 2 16 . GLN . 4805 2 17 . CYS . 4805 2 18 . HIS . 4805 2 19 . THR . 4805 2 20 . VAL . 4805 2 21 . GLU . 4805 2 22 . LYS . 4805 2 23 . GLY . 4805 2 24 . GLY . 4805 2 25 . LYS . 4805 2 26 . HIS . 4805 2 27 . LYS . 4805 2 28 . THR . 4805 2 29 . GLY . 4805 2 30 . PRO . 4805 2 31 . ASN . 4805 2 32 . LEU . 4805 2 33 . HIS . 4805 2 34 . GLY . 4805 2 35 . LEU . 4805 2 36 . PHE . 4805 2 37 . GLY . 4805 2 38 . ARG . 4805 2 39 . LYS . 4805 2 40 . THR . 4805 2 41 . GLY . 4805 2 42 . GLN . 4805 2 43 . ALA . 4805 2 44 . PRO . 4805 2 45 . GLY . 4805 2 46 . PHE . 4805 2 47 . THR . 4805 2 48 . TYR . 4805 2 49 . THR . 4805 2 50 . ASP . 4805 2 51 . ALA . 4805 2 52 . ASN . 4805 2 53 . LYS . 4805 2 54 . ASN . 4805 2 55 . LYS . 4805 2 56 . GLY . 4805 2 57 . ILE . 4805 2 58 . THR . 4805 2 59 . TRP . 4805 2 60 . LYS . 4805 2 61 . GLU . 4805 2 62 . GLU . 4805 2 63 . THR . 4805 2 64 . LEU . 4805 2 65 . MET . 4805 2 66 . GLU . 4805 2 67 . TYR . 4805 2 68 . LEU . 4805 2 69 . GLU . 4805 2 70 . ASN . 4805 2 71 . PRO . 4805 2 72 . LYS . 4805 2 73 . LYS . 4805 2 74 . TYR . 4805 2 75 . ILE . 4805 2 76 . PRO . 4805 2 77 . GLY . 4805 2 78 . THR . 4805 2 79 . LYS . 4805 2 80 . MET . 4805 2 81 . ILE . 4805 2 82 . PHE . 4805 2 83 . ALA . 4805 2 84 . GLY . 4805 2 85 . ILE . 4805 2 86 . LYS . 4805 2 87 . LYS . 4805 2 88 . LYS . 4805 2 89 . THR . 4805 2 90 . GLU . 4805 2 91 . ARG . 4805 2 92 . GLU . 4805 2 93 . ASP . 4805 2 94 . LEU . 4805 2 95 . ILE . 4805 2 96 . ALA . 4805 2 97 . TYR . 4805 2 98 . LEU . 4805 2 99 . LYS . 4805 2 100 . LYS . 4805 2 101 . ALA . 4805 2 102 . THR . 4805 2 103 . ASN . 4805 2 104 . GLU . 4805 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 4805 2 . ASP 2 2 4805 2 . VAL 3 3 4805 2 . GLU 4 4 4805 2 . LYS 5 5 4805 2 . GLY 6 6 4805 2 . LYS 7 7 4805 2 . LYS 8 8 4805 2 . ILE 9 9 4805 2 . PHE 10 10 4805 2 . VAL 11 11 4805 2 . GLN 12 12 4805 2 . LYS 13 13 4805 2 . CYS 14 14 4805 2 . ALA 15 15 4805 2 . GLN 16 16 4805 2 . CYS 17 17 4805 2 . HIS 18 18 4805 2 . THR 19 19 4805 2 . VAL 20 20 4805 2 . GLU 21 21 4805 2 . LYS 22 22 4805 2 . GLY 23 23 4805 2 . GLY 24 24 4805 2 . LYS 25 25 4805 2 . HIS 26 26 4805 2 . LYS 27 27 4805 2 . THR 28 28 4805 2 . GLY 29 29 4805 2 . PRO 30 30 4805 2 . ASN 31 31 4805 2 . LEU 32 32 4805 2 . HIS 33 33 4805 2 . GLY 34 34 4805 2 . LEU 35 35 4805 2 . PHE 36 36 4805 2 . GLY 37 37 4805 2 . ARG 38 38 4805 2 . LYS 39 39 4805 2 . THR 40 40 4805 2 . GLY 41 41 4805 2 . GLN 42 42 4805 2 . ALA 43 43 4805 2 . PRO 44 44 4805 2 . GLY 45 45 4805 2 . PHE 46 46 4805 2 . THR 47 47 4805 2 . TYR 48 48 4805 2 . THR 49 49 4805 2 . ASP 50 50 4805 2 . ALA 51 51 4805 2 . ASN 52 52 4805 2 . LYS 53 53 4805 2 . ASN 54 54 4805 2 . LYS 55 55 4805 2 . GLY 56 56 4805 2 . ILE 57 57 4805 2 . THR 58 58 4805 2 . TRP 59 59 4805 2 . LYS 60 60 4805 2 . GLU 61 61 4805 2 . GLU 62 62 4805 2 . THR 63 63 4805 2 . LEU 64 64 4805 2 . MET 65 65 4805 2 . GLU 66 66 4805 2 . TYR 67 67 4805 2 . LEU 68 68 4805 2 . GLU 69 69 4805 2 . ASN 70 70 4805 2 . PRO 71 71 4805 2 . LYS 72 72 4805 2 . LYS 73 73 4805 2 . TYR 74 74 4805 2 . ILE 75 75 4805 2 . PRO 76 76 4805 2 . GLY 77 77 4805 2 . THR 78 78 4805 2 . LYS 79 79 4805 2 . MET 80 80 4805 2 . ILE 81 81 4805 2 . PHE 82 82 4805 2 . ALA 83 83 4805 2 . GLY 84 84 4805 2 . ILE 85 85 4805 2 . LYS 86 86 4805 2 . LYS 87 87 4805 2 . LYS 88 88 4805 2 . THR 89 89 4805 2 . GLU 90 90 4805 2 . ARG 91 91 4805 2 . GLU 92 92 4805 2 . ASP 93 93 4805 2 . LEU 94 94 4805 2 . ILE 95 95 4805 2 . ALA 96 96 4805 2 . TYR 97 97 4805 2 . LEU 98 98 4805 2 . LYS 99 99 4805 2 . LYS 100 100 4805 2 . ALA 101 101 4805 2 . THR 102 102 4805 2 . ASN 103 103 4805 2 . GLU 104 104 4805 2 stop_ save_ save_HEM _Entity.Sf_category entity _Entity.Sf_framecode HEM _Entity.Entry_ID 4805 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name HEM _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID HEM _Entity.Nonpolymer_comp_label $chem_comp_HEM _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . HEM . 4805 3 stop_ save_ save_HEC _Entity.Sf_category entity _Entity.Sf_framecode HEC _Entity.Entry_ID 4805 _Entity.ID 4 _Entity.BMRB_code . _Entity.Name HEC _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID HEC _Entity.Nonpolymer_comp_label $chem_comp_HEC _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 4 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . HEC . 4805 4 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 4805 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $cytb5-N17D . 9913 organism . 'Bos taurus' bovine . . Eukaryota Metazoa Bos taurus . . . . . . . . . . . . . . . . . . . . . 4805 1 2 2 $cytc . 9796 organism . 'Equus caballus' 'horse heart' . . Eukaryota Metazoa Equus caballus . . . . . . . . . . . . . . . . . . . . . 4805 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 4805 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $cytb5-N17D . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pUC19 . Novagen . . . . 4805 1 2 3 $HEM . vendor . . . . . . . . . . . . . . . . . . . . . . . . Sigma . . . . 4805 1 3 2 $cytc . vendor . . . . . . . . . . . . . . . . . . . . . . . . Sigma . . . . 4805 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HEM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEM _Chem_comp.Entry_ID 4805 _Chem_comp.ID HEM _Chem_comp.Provenance . _Chem_comp.Name 'PROTOPORPHYRIN IX CONTAINING FE' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code HEM _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2009-08-11 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces MHM _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEM _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms HEME _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H32 Fe N4 O4' _Chem_comp.Formula_weight 616.487 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code 3IA3 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jul 20 13:45:53 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C SMILES ACDLabs 11.02 4805 HEM InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- InChI InChI 1.02 4805 HEM FEDYMSUPMFCVOD-UJJXFSCMSA-N InChIKey InChI 1.02 4805 HEM Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O SMILES_CANONICAL CACTVS 3.352 4805 HEM Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O SMILES CACTVS 3.352 4805 HEM Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 4805 HEM Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C SMILES 'OpenEye OEToolkits' 1.7.0 4805 HEM stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl)dipropanoic acid' 'SYSTEMATIC NAME' ACDLabs 11.02 4805 HEM '3-[(5Z,10Z,14Z,19Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.6.1 4805 HEM stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CHA . CHA . . C . . N 0 . . . . yes no . . . . 2.748 . -19.531 . 39.896 . -2.161 -0.125 0.490 1 . 4805 HEM CHB . CHB . . C . . N 0 . . . . yes no . . . . 3.258 . -17.744 . 35.477 . 1.458 -3.419 0.306 2 . 4805 HEM CHC . CHC . . C . . N 0 . . . . yes no . . . . 1.703 . -21.900 . 33.637 . 4.701 0.169 -0.069 3 . 4805 HEM CHD . CHD . . C . . N 0 . . . . yes no . . . . 1.149 . -23.677 . 38.059 . 1.075 3.460 0.018 4 . 4805 HEM C1A . C1A . . C . . N 0 . . . . yes no . . . . 3.031 . -18.673 . 38.872 . -1.436 -1.305 0.380 5 . 4805 HEM C2A . C2A . . C . . N 0 . . . . yes no . . . . 3.578 . -17.325 . 39.013 . -2.015 -2.587 0.320 6 . 4805 HEM C3A . C3A . . C . . N 0 . . . . yes no . . . . 3.705 . -16.820 . 37.785 . -1.009 -3.500 0.270 7 . 4805 HEM C4A . C4A . . C . . N 0 . . . . yes no . . . . 3.256 . -17.863 . 36.862 . 0.216 -2.803 0.298 8 . 4805 HEM CMA . CMA . . C . . N 0 . . . . no no . . . . 4.227 . -15.469 . 37.393 . -1.175 -4.996 0.197 9 . 4805 HEM CAA . CAA . . C . . N 0 . . . . no no . . . . 3.945 . -16.670 . 40.296 . -3.490 -2.893 0.314 10 . 4805 HEM CBA . CBA . . C . . N 0 . . . . no no . . . . 5.391 . -17.138 . 40.581 . -3.998 -2.926 -1.129 11 . 4805 HEM CGA . CGA . . C . . N 0 . . . . no no . . . . 6.095 . -16.663 . 41.825 . -5.473 -3.232 -1.136 12 . 4805 HEM O1A . O1A . . O . . N 0 . . . . no no . . . . 7.098 . -15.928 . 41.683 . -6.059 -3.405 -0.094 13 . 4805 HEM O2A . O2A . . O . . N 0 . . . . no no . . . . 5.657 . -17.040 . 42.940 . -6.137 -3.311 -2.300 14 . 4805 HEM C1B . C1B . . C . . N 0 . . . . yes no . . . . 2.888 . -18.698 . 34.579 . 2.664 -2.707 0.308 15 . 4805 HEM C2B . C2B . . C . . N 0 . . . . yes no . . . . 2.933 . -18.535 . 33.146 . 3.937 -3.328 0.418 16 . 4805 HEM C3B . C3B . . C . . N 0 . . . . yes no . . . . 2.499 . -19.716 . 32.632 . 4.874 -2.341 0.314 17 . 4805 HEM C4B . C4B . . C . . N 0 . . . . yes no . . . . 2.187 . -20.580 . 33.743 . 4.117 -1.079 0.139 18 . 4805 HEM CMB . CMB . . C . . N 0 . . . . no no . . . . 3.391 . -17.290 . 32.422 . 4.203 -4.798 0.613 19 . 4805 HEM CAB . CAB . . C . . N 0 . . . . no no . . . . 2.345 . -20.140 . 31.217 . 6.339 -2.497 0.365 20 . 4805 HEM CBB . CBB . . C . . N 0 . . . . no no . . . . 1.755 . -19.492 . 30.233 . 6.935 -3.419 -0.385 21 . 4805 HEM C1C . C1C . . C . . N 0 . . . . yes no . . . . 1.395 . -22.786 . 34.659 . 3.964 1.345 -0.174 22 . 4805 HEM C2C . C2C . . C . . N 0 . . . . yes no . . . . 0.854 . -24.130 . 34.500 . 4.531 2.601 -0.445 23 . 4805 HEM C3C . C3C . . C . . N 0 . . . . yes no . . . . 0.689 . -24.626 . 35.757 . 3.510 3.536 -0.437 24 . 4805 HEM C4C . C4C . . C . . N 0 . . . . yes no . . . . 1.139 . -23.583 . 36.674 . 2.304 2.846 -0.139 25 . 4805 HEM CMC . CMC . . C . . N 0 . . . . no no . . . . 0.550 . -24.782 . 33.175 . 5.991 2.880 -0.697 26 . 4805 HEM CAC . CAC . . C . . N 0 . . . . no no . . . . 0.164 . -25.943 . 36.196 . 3.649 4.981 -0.692 27 . 4805 HEM CBC . CBC . . C . . N 0 . . . . no no . . . . 0.498 . -27.158 . 35.750 . 4.201 5.407 -1.823 28 . 4805 HEM C1D . C1D . . C . . N 0 . . . . yes no . . . . 1.550 . -22.718 . 38.980 . -0.102 2.753 0.298 29 . 4805 HEM C2D . C2D . . C . . N 0 . . . . yes no . . . . 1.513 . -22.879 . 40.415 . -1.382 3.388 0.641 30 . 4805 HEM C3D . C3D . . C . . N 0 . . . . yes no . . . . 1.951 . -21.691 . 40.929 . -2.283 2.389 0.774 31 . 4805 HEM C4D . C4D . . C . . N 0 . . . . yes no . . . . 2.277 . -20.826 . 39.811 . -1.561 1.137 0.511 32 . 4805 HEM CMD . CMD . . C . . N 0 . . . . no no . . . . 1.055 . -24.094 . 41.156 . -1.639 4.863 0.811 33 . 4805 HEM CAD . CAD . . C . . N 0 . . . . no no . . . . 2.048 . -21.326 . 42.352 . -3.741 2.532 1.123 34 . 4805 HEM CBD . CBD . . C . . N 0 . . . . no no . . . . 0.741 . -20.498 . 42.530 . -4.573 2.563 -0.160 35 . 4805 HEM CGD . CGD . . C . . N 0 . . . . no no . . . . 0.578 . -19.987 . 43.892 . -6.032 2.706 0.189 36 . 4805 HEM O1D . O1D . . O . . N 0 . . . . no no . . . . 1.387 . -19.103 . 44.303 . -6.372 2.776 1.347 37 . 4805 HEM O2D . O2D . . O . . N 0 . . . . no no . . . . -0.401 . -20.468 . 44.537 . -6.954 2.755 -0.785 38 . 4805 HEM NA . NA . . N . . N 0 . . . . yes no . . . . 2.863 . -18.969 . 37.554 . -0.068 -1.456 0.321 39 . 4805 HEM NB . NB . . N . . N 0 . . . . yes no . . . . 2.439 . -19.944 . 34.911 . 2.820 -1.386 0.207 40 . 4805 HEM NC . NC . . N . . N 0 . . . . yes no . . . . 1.537 . -22.509 . 35.976 . 2.604 1.506 -0.033 41 . 4805 HEM ND . ND . . N . . N 0 . . . . yes no . . . . 2.008 . -21.465 . 38.663 . -0.276 1.431 0.298 42 . 4805 HEM FE . FE . . FE . . S 0 . . . . no no . . . . 2.196 . -20.749 . 36.814 . 1.010 0.157 -0.060 43 . 4805 HEM HHB . HHB . . H . . N 0 . . . . no no . . . . 3.587 . -16.798 . 35.072 . 1.498 -4.508 0.309 44 . 4805 HEM HHC . HHC . . H . . N 0 . . . . no no . . . . 1.553 . -22.268 . 32.633 . 5.786 0.229 -0.153 45 . 4805 HEM HHD . HHD . . H . . N 0 . . . . no no . . . . 0.802 . -24.613 . 38.472 . 1.018 4.543 -0.083 46 . 4805 HEM HMA . HMA . . H . . N 0 . . . . no no . . . . 5.316 . -15.524 . 37.249 . -1.220 -5.306 -0.847 47 . 4805 HEM HMAA . HMAA . . H . . N 0 . . . . no no . . . . 3.749 . -15.149 . 36.455 . -0.328 -5.480 0.683 48 . 4805 HEM HMAB . HMAB . . H . . N 0 . . . . no no . . . . 3.998 . -14.743 . 38.187 . -2.097 -5.285 0.702 49 . 4805 HEM HAA . HAA . . H . . N 0 . . . . no no . . . . 3.894 . -15.575 . 40.209 . -3.662 -3.862 0.782 50 . 4805 HEM HAAA . HAAA . . H . . N 0 . . . . no no . . . . 3.264 . -16.976 . 41.104 . -4.024 -2.121 0.869 51 . 4805 HEM HBA . HBA . . H . . N 0 . . . . no no . . . . 5.351 . -18.235 . 40.650 . -3.825 -1.956 -1.597 52 . 4805 HEM HBAA . HBAA . . H . . N 0 . . . . no no . . . . 5.999 . -16.792 . 39.732 . -3.464 -3.697 -1.684 53 . 4805 HEM HMB . HMB . . H . . N 0 . . . . no no . . . . 3.319 . -17.449 . 31.336 . 3.256 -5.336 0.660 54 . 4805 HEM HMBA . HMBA . . H . . N 0 . . . . no no . . . . 2.753 . -16.442 . 32.711 . 4.794 -5.175 -0.222 55 . 4805 HEM HMBB . HMBB . . H . . N 0 . . . . no no . . . . 4.435 . -17.072 . 32.692 . 4.752 -4.948 1.543 56 . 4805 HEM HAB . HAB . . H . . N 0 . . . . no no . . . . 2.770 . -21.100 . 30.963 . 6.927 -1.863 1.011 57 . 4805 HEM HBB . HBB . . H . . N 0 . . . . no no . . . . 1.719 . -19.927 . 29.245 . 7.994 -3.600 -0.277 58 . 4805 HEM HBBA . HBBA . . H . . N 0 . . . . no no . . . . 1.308 . -18.526 . 30.414 . 6.360 -3.987 -1.102 59 . 4805 HEM HMC . HMC . . H . . N 0 . . . . no no . . . . 1.438 . -25.328 . 32.822 . 6.554 1.949 -0.639 60 . 4805 HEM HMCA . HMCA . . H . . N 0 . . . . no no . . . . -0.288 . -25.484 . 33.296 . 6.110 3.316 -1.689 61 . 4805 HEM HMCB . HMCB . . H . . N 0 . . . . no no . . . . 0.278 . -24.010 . 32.440 . 6.362 3.578 0.053 62 . 4805 HEM HAC . HAC . . H . . N 0 . . . . no no . . . . -0.583 . -25.916 . 36.975 . 3.303 5.694 0.042 63 . 4805 HEM HBC . HBC . . H . . N 0 . . . . no no . . . . 0.027 . -28.035 . 36.169 . 4.614 4.696 -2.523 64 . 4805 HEM HBCA . HBCA . . H . . N 0 . . . . no no . . . . 1.239 . -27.263 . 34.971 . 4.235 6.464 -2.043 65 . 4805 HEM HMD . HMD . . H . . N 0 . . . . no no . . . . 1.142 . -23.919 . 42.238 . -0.715 5.415 0.639 66 . 4805 HEM HMDA . HMDA . . H . . N 0 . . . . no no . . . . 0.006 . -24.304 . 40.902 . -2.394 5.185 0.094 67 . 4805 HEM HMDB . HMDB . . H . . N 0 . . . . no no . . . . 1.680 . -24.954 . 40.872 . -1.994 5.055 1.824 68 . 4805 HEM HAD . HAD . . H . . N 0 . . . . no no . . . . 2.081 . -22.206 . 43.011 . -4.052 1.687 1.738 69 . 4805 HEM HADA . HADA . . H . . N 0 . . . . no no . . . . 2.951 . -20.739 . 42.575 . -3.893 3.459 1.677 70 . 4805 HEM HBD . HBD . . H . . N 0 . . . . no no . . . . 0.775 . -19.642 . 41.839 . -4.262 3.408 -0.775 71 . 4805 HEM HBDA . HBDA . . H . . N 0 . . . . no no . . . . -0.116 . -21.147 . 42.297 . -4.421 1.636 -0.714 72 . 4805 HEM H2A . H2A . . H . . N 0 . . . . no no . . . . 6.201 . -16.682 . 43.632 . -7.082 -3.510 -2.254 73 . 4805 HEM H2D . H2D . . H . . N 0 . . . . no no . . . . -0.445 . -20.063 . 45.395 . -7.877 2.847 -0.512 74 . 4805 HEM HHA . HHA . . H . . N 0 . . . . no no . . . . 2.913 . -19.150 . 40.893 . -3.246 -0.188 0.567 75 . 4805 HEM stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING CHA C1A yes N 1 . 4805 HEM 2 . DOUB CHA C4D yes N 2 . 4805 HEM 3 . SING CHA HHA no N 3 . 4805 HEM 4 . SING CHB C4A yes N 4 . 4805 HEM 5 . DOUB CHB C1B yes N 5 . 4805 HEM 6 . SING CHB HHB no N 6 . 4805 HEM 7 . SING CHC C4B yes N 7 . 4805 HEM 8 . DOUB CHC C1C yes N 8 . 4805 HEM 9 . SING CHC HHC no N 9 . 4805 HEM 10 . DOUB CHD C4C yes N 10 . 4805 HEM 11 . SING CHD C1D yes N 11 . 4805 HEM 12 . SING CHD HHD no N 12 . 4805 HEM 13 . DOUB C1A C2A yes N 13 . 4805 HEM 14 . SING C1A NA yes N 14 . 4805 HEM 15 . SING C2A C3A yes N 15 . 4805 HEM 16 . SING C2A CAA no N 16 . 4805 HEM 17 . DOUB C3A C4A yes N 17 . 4805 HEM 18 . SING C3A CMA no N 18 . 4805 HEM 19 . SING C4A NA yes N 19 . 4805 HEM 20 . SING CMA HMA no N 20 . 4805 HEM 21 . SING CMA HMAA no N 21 . 4805 HEM 22 . SING CMA HMAB no N 22 . 4805 HEM 23 . SING CAA CBA no N 23 . 4805 HEM 24 . SING CAA HAA no N 24 . 4805 HEM 25 . SING CAA HAAA no N 25 . 4805 HEM 26 . SING CBA CGA no N 26 . 4805 HEM 27 . SING CBA HBA no N 27 . 4805 HEM 28 . SING CBA HBAA no N 28 . 4805 HEM 29 . DOUB CGA O1A no N 29 . 4805 HEM 30 . SING CGA O2A no N 30 . 4805 HEM 31 . SING C1B C2B no N 31 . 4805 HEM 32 . SING C1B NB yes N 32 . 4805 HEM 33 . DOUB C2B C3B yes N 33 . 4805 HEM 34 . SING C2B CMB yes N 34 . 4805 HEM 35 . SING C3B C4B no N 35 . 4805 HEM 36 . SING C3B CAB yes N 36 . 4805 HEM 37 . DOUB C4B NB no N 37 . 4805 HEM 38 . SING CMB HMB yes N 38 . 4805 HEM 39 . SING CMB HMBA no N 39 . 4805 HEM 40 . SING CMB HMBB no N 40 . 4805 HEM 41 . DOUB CAB CBB no N 41 . 4805 HEM 42 . SING CAB HAB no N 42 . 4805 HEM 43 . SING CBB HBB no N 43 . 4805 HEM 44 . SING CBB HBBA no N 44 . 4805 HEM 45 . SING C1C C2C no N 45 . 4805 HEM 46 . SING C1C NC yes N 46 . 4805 HEM 47 . DOUB C2C C3C yes N 47 . 4805 HEM 48 . SING C2C CMC yes N 48 . 4805 HEM 49 . SING C3C C4C no N 49 . 4805 HEM 50 . SING C3C CAC yes N 50 . 4805 HEM 51 . SING C4C NC no N 51 . 4805 HEM 52 . SING CMC HMC yes N 52 . 4805 HEM 53 . SING CMC HMCA no N 53 . 4805 HEM 54 . SING CMC HMCB no N 54 . 4805 HEM 55 . DOUB CAC CBC no N 55 . 4805 HEM 56 . SING CAC HAC no N 56 . 4805 HEM 57 . SING CBC HBC no N 57 . 4805 HEM 58 . SING CBC HBCA no N 58 . 4805 HEM 59 . SING C1D C2D no N 59 . 4805 HEM 60 . DOUB C1D ND yes N 60 . 4805 HEM 61 . DOUB C2D C3D yes N 61 . 4805 HEM 62 . SING C2D CMD yes N 62 . 4805 HEM 63 . SING C3D C4D no N 63 . 4805 HEM 64 . SING C3D CAD yes N 64 . 4805 HEM 65 . SING C4D ND no N 65 . 4805 HEM 66 . SING CMD HMD yes N 66 . 4805 HEM 67 . SING CMD HMDA no N 67 . 4805 HEM 68 . SING CMD HMDB no N 68 . 4805 HEM 69 . SING CAD CBD no N 69 . 4805 HEM 70 . SING CAD HAD no N 70 . 4805 HEM 71 . SING CAD HADA no N 71 . 4805 HEM 72 . SING CBD CGD no N 72 . 4805 HEM 73 . SING CBD HBD no N 73 . 4805 HEM 74 . SING CBD HBDA no N 74 . 4805 HEM 75 . DOUB CGD O1D no N 75 . 4805 HEM 76 . SING CGD O2D no N 76 . 4805 HEM 77 . SING O2A H2A no N 77 . 4805 HEM 78 . SING O2D H2D no N 78 . 4805 HEM 79 . SING FE NA no N 79 . 4805 HEM 80 . SING FE NB no N 80 . 4805 HEM 81 . SING FE NC no N 81 . 4805 HEM 82 . SING FE ND no N 82 . 4805 HEM stop_ save_ save_chem_comp_HEC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEC _Chem_comp.Entry_ID 4805 _Chem_comp.ID HEC _Chem_comp.Provenance . _Chem_comp.Name 'HEME C' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code HEC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEC _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H34 Fe N4 O4' _Chem_comp.Formula_weight 618.503 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag yes _Chem_comp.Model_coordinates_db_code 1DY7 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jul 20 14:17:51 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C SMILES ACDLabs 10.04 4805 HEC C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C SMILES_CANONICAL CACTVS 3.341 4805 HEC CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C SMILES CACTVS 3.341 4805 HEC CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4805 HEC CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C SMILES 'OpenEye OEToolkits' 1.5.0 4805 HEC InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-; InChI InChI 1.03 4805 HEC HXQIYSLZKNYNMH-LJNAALQVSA-N InChIKey InChI 1.03 4805 HEC stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID {3,3'-[(7E,12E)-7,12-diethylidene-3,8,13,17-tetramethyl-7,12,22,24-tetrahydroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(4-)}iron 'SYSTEMATIC NAME' ACDLabs 10.04 4805 HEC stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID FE . FE . . FE . . N 0 . . . . no no . . . . 15.522 . 27.935 . 77.126 . . . . 1 . 4805 HEC CHA . CHA . . C . . N 0 . . . . no no . . . . 15.607 . 30.470 . 74.811 . . . . 2 . 4805 HEC CHB . CHB . . C . . N 0 . . . . no no . . . . 18.890 . 27.534 . 76.792 . . . . 3 . 4805 HEC CHC . CHC . . C . . N 0 . . . . no no . . . . 15.474 . 25.549 . 79.610 . . . . 4 . 4805 HEC CHD . CHD . . C . . N 0 . . . . no no . . . . 12.137 . 28.061 . 77.181 . . . . 5 . 4805 HEC NA . NA . . N . . N 0 . . . . yes no . . . . 16.951 . 28.824 . 76.033 . . . . 6 . 4805 HEC C1A . C1A . . C . . N 0 . . . . yes no . . . . 16.807 . 29.877 . 75.150 . . . . 7 . 4805 HEC C2A . C2A . . C . . N 0 . . . . yes no . . . . 18.105 . 30.253 . 74.630 . . . . 8 . 4805 HEC C3A . C3A . . C . . N 0 . . . . yes no . . . . 19.010 . 29.435 . 75.177 . . . . 9 . 4805 HEC C4A . C4A . . C . . N 0 . . . . yes no . . . . 18.303 . 28.522 . 76.041 . . . . 10 . 4805 HEC CMA . CMA . . C . . N 0 . . . . no no . . . . 20.541 . 29.397 . 74.959 . . . . 11 . 4805 HEC CAA . CAA . . C . . N 0 . . . . no no . . . . 18.314 . 31.394 . 73.613 . . . . 12 . 4805 HEC CBA . CBA . . C . . N 0 . . . . no no . . . . 18.118 . 30.944 . 72.150 . . . . 13 . 4805 HEC CGA . CGA . . C . . N 0 . . . . no no . . . . 17.936 . 32.093 . 71.184 . . . . 14 . 4805 HEC O1A . O1A . . O . . N 0 . . . . no no . . . . 17.984 . 31.796 . 69.960 . . . . 15 . 4805 HEC O2A . O2A . . O . . N 0 . . . . no no . . . . 17.746 . 33.219 . 71.713 . . . . 16 . 4805 HEC NB . NB . . N . . N 0 . . . . yes no . . . . 16.893 . 26.771 . 78.005 . . . . 17 . 4805 HEC C1B . C1B . . C . . N 0 . . . . yes no . . . . 18.247 . 26.743 . 77.714 . . . . 18 . 4805 HEC C2B . C2B . . C . . N 0 . . . . yes no . . . . 18.887 . 25.778 . 78.560 . . . . 19 . 4805 HEC C3B . C3B . . C . . N 0 . . . . yes no . . . . 17.936 . 25.254 . 79.345 . . . . 20 . 4805 HEC C4B . C4B . . C . . N 0 . . . . yes no . . . . 16.682 . 25.864 . 79.016 . . . . 21 . 4805 HEC CMB . CMB . . C . . N 0 . . . . no no . . . . 20.402 . 25.470 . 78.518 . . . . 22 . 4805 HEC CAB . CAB . . C . . N 0 . . . . no no . . . . 18.176 . 24.150 . 80.430 . . . . 23 . 4805 HEC CBB . CBB . . C . . N 0 . . . . no no . . . . 18.918 . 24.683 . 81.499 . . . . 24 . 4805 HEC NC . NC . . N . . N 0 . . . . yes no . . . . 14.094 . 27.011 . 78.184 . . . . 25 . 4805 HEC C1C . C1C . . C . . N 0 . . . . yes no . . . . 14.271 . 26.063 . 79.176 . . . . 26 . 4805 HEC C2C . C2C . . C . . N 0 . . . . yes no . . . . 12.975 . 25.602 . 79.660 . . . . 27 . 4805 HEC C3C . C3C . . C . . N 0 . . . . yes no . . . . 12.061 . 26.311 . 78.989 . . . . 28 . 4805 HEC C4C . C4C . . C . . N 0 . . . . yes no . . . . 12.718 . 27.173 . 78.056 . . . . 29 . 4805 HEC CMC . CMC . . C . . N 0 . . . . no no . . . . 12.779 . 24.528 . 80.747 . . . . 30 . 4805 HEC CAC . CAC . . C . . N 0 . . . . no no . . . . 10.494 . 26.156 . 79.124 . . . . 31 . 4805 HEC CBC . CBC . . C . . N 0 . . . . no no . . . . 9.970 . 26.773 . 80.223 . . . . 32 . 4805 HEC ND . ND . . N . . N 0 . . . . yes no . . . . 14.147 . 29.048 . 76.172 . . . . 33 . 4805 HEC C1D . C1D . . C . . N 0 . . . . yes no . . . . 12.776 . 28.935 . 76.326 . . . . 34 . 4805 HEC C2D . C2D . . C . . N 0 . . . . yes no . . . . 12.141 . 29.896 . 75.454 . . . . 35 . 4805 HEC C3D . C3D . . C . . N 0 . . . . yes no . . . . 13.089 . 30.565 . 74.804 . . . . 36 . 4805 HEC C4D . C4D . . C . . N 0 . . . . yes no . . . . 14.375 . 30.053 . 75.264 . . . . 37 . 4805 HEC CMD . CMD . . C . . N 0 . . . . no no . . . . 10.600 . 30.042 . 75.374 . . . . 38 . 4805 HEC CAD . CAD . . C . . N 0 . . . . no no . . . . 12.956 . 31.685 . 73.755 . . . . 39 . 4805 HEC CBD . CBD . . C . . N 0 . . . . no no . . . . 13.630 . 33.026 . 74.020 . . . . 40 . 4805 HEC CGD . CGD . . C . . N 0 . . . . no no . . . . 12.812 . 33.988 . 74.834 . . . . 41 . 4805 HEC O1D . O1D . . O . . N 0 . . . . no no . . . . 12.179 . 33.453 . 75.789 . . . . 42 . 4805 HEC O2D . O2D . . O . . N 0 . . . . no no . . . . 12.826 . 35.208 . 74.518 . . . . 43 . 4805 HEC HHA . HHA . . H . . N 0 . . . . no no . . . . 15.634 . 31.337 . 74.130 . . . . 44 . 4805 HEC HHB . HHB . . H . . N 0 . . . . no no . . . . 19.969 . 27.361 . 76.642 . . . . 45 . 4805 HEC HHC . HHC . . H . . N 0 . . . . no no . . . . 15.469 . 24.856 . 80.468 . . . . 46 . 4805 HEC HHD . HHD . . H . . N 0 . . . . no no . . . . 11.034 . 28.073 . 77.162 . . . . 47 . 4805 HEC HMA1 . HMA1 . . H . . N 0 . . . . no no . . . . 21.295 . 28.714 . 75.415 . . . . 48 . 4805 HEC HMA2 . HMA2 . . H . . N 0 . . . . no no . . . . 20.681 . 29.301 . 73.857 . . . . 49 . 4805 HEC HMA3 . HMA3 . . H . . N 0 . . . . no no . . . . 20.898 . 30.428 . 75.184 . . . . 50 . 4805 HEC HAA1 . HAA1 . . H . . N 0 . . . . no no . . . . 17.659 . 32.264 . 73.852 . . . . 51 . 4805 HEC HAA2 . HAA2 . . H . . N 0 . . . . no no . . . . 19.311 . 31.872 . 73.751 . . . . 52 . 4805 HEC HBA1 . HBA1 . . H . . N 0 . . . . no no . . . . 18.955 . 30.284 . 71.824 . . . . 53 . 4805 HEC HBA2 . HBA2 . . H . . N 0 . . . . no no . . . . 17.271 . 30.222 . 72.069 . . . . 54 . 4805 HEC H2A . H2A . . H . . N 0 . . . . no no . . . . 17.631 . 33.940 . 71.106 . . . . 55 . 4805 HEC HMB1 . HMB1 . . H . . N 0 . . . . no no . . . . 20.899 . 24.719 . 79.175 . . . . 56 . 4805 HEC HMB2 . HMB2 . . H . . N 0 . . . . no no . . . . 20.654 . 25.203 . 77.465 . . . . 57 . 4805 HEC HMB3 . HMB3 . . H . . N 0 . . . . no no . . . . 20.938 . 26.437 . 78.658 . . . . 58 . 4805 HEC HAB . HAB . . H . . N 0 . . . . no no . . . . 17.852 . 23.095 . 80.440 . . . . 59 . 4805 HEC HBB1 . HBB1 . . H . . N 0 . . . . no no . . . . 19.088 . 23.897 . 82.271 . . . . 60 . 4805 HEC HBB2 . HBB2 . . H . . N 0 . . . . no no . . . . 19.872 . 25.147 . 81.156 . . . . 61 . 4805 HEC HBB3 . HBB3 . . H . . N 0 . . . . no no . . . . 18.439 . 25.594 . 81.927 . . . . 62 . 4805 HEC HMC1 . HMC1 . . H . . N 0 . . . . no no . . . . 11.788 . 24.175 . 81.117 . . . . 63 . 4805 HEC HMC2 . HMC2 . . H . . N 0 . . . . no no . . . . 13.340 . 23.624 . 80.413 . . . . 64 . 4805 HEC HMC3 . HMC3 . . H . . N 0 . . . . no no . . . . 13.357 . 24.861 . 81.639 . . . . 65 . 4805 HEC HAC . HAC . . H . . N 0 . . . . no no . . . . 9.782 . 25.629 . 78.466 . . . . 66 . 4805 HEC HBC1 . HBC1 . . H . . N 0 . . . . no no . . . . 8.864 . 26.663 . 80.318 . . . . 67 . 4805 HEC HBC2 . HBC2 . . H . . N 0 . . . . no no . . . . 10.480 . 26.422 . 81.150 . . . . 68 . 4805 HEC HBC3 . HBC3 . . H . . N 0 . . . . no no . . . . 10.260 . 27.849 . 80.244 . . . . 69 . 4805 HEC HMD1 . HMD1 . . H . . N 0 . . . . no no . . . . 10.109 . 30.783 . 74.701 . . . . 70 . 4805 HEC HMD2 . HMD2 . . H . . N 0 . . . . no no . . . . 10.175 . 29.038 . 75.139 . . . . 71 . 4805 HEC HMD3 . HMD3 . . H . . N 0 . . . . no no . . . . 10.221 . 30.219 . 76.407 . . . . 72 . 4805 HEC HAD1 . HAD1 . . H . . N 0 . . . . no no . . . . 13.302 . 31.297 . 72.768 . . . . 73 . 4805 HEC HAD2 . HAD2 . . H . . N 0 . . . . no no . . . . 11.873 . 31.860 . 73.551 . . . . 74 . 4805 HEC HBD1 . HBD1 . . H . . N 0 . . . . no no . . . . 14.628 . 32.871 . 74.491 . . . . 75 . 4805 HEC HBD2 . HBD2 . . H . . N 0 . . . . no no . . . . 13.942 . 33.499 . 73.059 . . . . 76 . 4805 HEC H2D . H2D . . H . . N 0 . . . . no no . . . . 12.308 . 35.816 . 75.032 . . . . 77 . 4805 HEC stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING FE NA no N 1 . 4805 HEC 2 . SING FE NB no N 2 . 4805 HEC 3 . SING FE NC no N 3 . 4805 HEC 4 . SING FE ND no N 4 . 4805 HEC 5 . DOUB CHA C1A no N 5 . 4805 HEC 6 . SING CHA C4D no N 6 . 4805 HEC 7 . SING CHA HHA no N 7 . 4805 HEC 8 . DOUB CHB C4A no N 8 . 4805 HEC 9 . SING CHB C1B no N 9 . 4805 HEC 10 . SING CHB HHB no N 10 . 4805 HEC 11 . DOUB CHC C4B no N 11 . 4805 HEC 12 . SING CHC C1C no N 12 . 4805 HEC 13 . SING CHC HHC no N 13 . 4805 HEC 14 . DOUB CHD C4C no N 14 . 4805 HEC 15 . SING CHD C1D no N 15 . 4805 HEC 16 . SING CHD HHD no N 16 . 4805 HEC 17 . SING NA C1A yes N 17 . 4805 HEC 18 . SING NA C4A yes N 18 . 4805 HEC 19 . SING C1A C2A yes N 19 . 4805 HEC 20 . DOUB C2A C3A yes N 20 . 4805 HEC 21 . SING C2A CAA no N 21 . 4805 HEC 22 . SING C3A C4A yes N 22 . 4805 HEC 23 . SING C3A CMA no N 23 . 4805 HEC 24 . SING CMA HMA1 no N 24 . 4805 HEC 25 . SING CMA HMA2 no N 25 . 4805 HEC 26 . SING CMA HMA3 no N 26 . 4805 HEC 27 . SING CAA CBA no N 27 . 4805 HEC 28 . SING CAA HAA1 no N 28 . 4805 HEC 29 . SING CAA HAA2 no N 29 . 4805 HEC 30 . SING CBA CGA no N 30 . 4805 HEC 31 . SING CBA HBA1 no N 31 . 4805 HEC 32 . SING CBA HBA2 no N 32 . 4805 HEC 33 . DOUB CGA O1A no N 33 . 4805 HEC 34 . SING CGA O2A no N 34 . 4805 HEC 35 . SING O2A H2A no N 35 . 4805 HEC 36 . SING NB C1B yes N 36 . 4805 HEC 37 . SING NB C4B yes N 37 . 4805 HEC 38 . DOUB C1B C2B yes N 38 . 4805 HEC 39 . SING C2B C3B yes N 39 . 4805 HEC 40 . SING C2B CMB no N 40 . 4805 HEC 41 . SING C3B C4B yes N 41 . 4805 HEC 42 . DOUB C3B CAB no E 42 . 4805 HEC 43 . SING CMB HMB1 no N 43 . 4805 HEC 44 . SING CMB HMB2 no N 44 . 4805 HEC 45 . SING CMB HMB3 no N 45 . 4805 HEC 46 . SING CAB CBB no N 46 . 4805 HEC 47 . SING CAB HAB no N 47 . 4805 HEC 48 . SING CBB HBB1 no N 48 . 4805 HEC 49 . SING CBB HBB2 no N 49 . 4805 HEC 50 . SING CBB HBB3 no N 50 . 4805 HEC 51 . SING NC C1C yes N 51 . 4805 HEC 52 . SING NC C4C yes N 52 . 4805 HEC 53 . DOUB C1C C2C yes N 53 . 4805 HEC 54 . SING C2C C3C yes N 54 . 4805 HEC 55 . SING C2C CMC no N 55 . 4805 HEC 56 . SING C3C C4C yes N 56 . 4805 HEC 57 . DOUB C3C CAC no E 57 . 4805 HEC 58 . SING CMC HMC1 no N 58 . 4805 HEC 59 . SING CMC HMC2 no N 59 . 4805 HEC 60 . SING CMC HMC3 no N 60 . 4805 HEC 61 . SING CAC CBC no N 61 . 4805 HEC 62 . SING CAC HAC no N 62 . 4805 HEC 63 . SING CBC HBC1 no N 63 . 4805 HEC 64 . SING CBC HBC2 no N 64 . 4805 HEC 65 . SING CBC HBC3 no N 65 . 4805 HEC 66 . SING ND C1D yes N 66 . 4805 HEC 67 . SING ND C4D yes N 67 . 4805 HEC 68 . DOUB C1D C2D yes N 68 . 4805 HEC 69 . SING C2D C3D yes N 69 . 4805 HEC 70 . SING C2D CMD no N 70 . 4805 HEC 71 . DOUB C3D C4D yes N 71 . 4805 HEC 72 . SING C3D CAD no N 72 . 4805 HEC 73 . SING CMD HMD1 no N 73 . 4805 HEC 74 . SING CMD HMD2 no N 74 . 4805 HEC 75 . SING CMD HMD3 no N 75 . 4805 HEC 76 . SING CAD CBD no N 76 . 4805 HEC 77 . SING CAD HAD1 no N 77 . 4805 HEC 78 . SING CAD HAD2 no N 78 . 4805 HEC 79 . SING CBD CGD no N 79 . 4805 HEC 80 . SING CBD HBD1 no N 80 . 4805 HEC 81 . SING CBD HBD2 no N 81 . 4805 HEC 82 . DOUB CGD O1D no N 82 . 4805 HEC 83 . SING CGD O2D no N 83 . 4805 HEC 84 . SING O2D H2D no N 84 . 4805 HEC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4805 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'ferric cytochrome b5' '[U-90% 13C; U-90% 15N]' . . 1 $cytb5-N17D . . 0.8 . . mM . . . . 4805 1 2 'PROTOPORPHYRIN IX CONTAINING FE' . . . 3 $HEM . . . . . mM . . . . 4805 1 3 'cytochrome c' . . . 2 $cytc . . . . . mM . . . . 4805 1 4 'PROTOPORPHYRIN IX CONTAINING FE' . . . 4 $HEC . . . . . mM . . . . 4805 1 stop_ save_ ####################### # Sample conditions # ####################### save_ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode ex-cond_1 _Sample_condition_list.Entry_ID 4805 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH* 6.5 0.2 n/a 4805 1 temperature 298 1 K 4805 1 stop_ save_ ############################ # Computer software used # ############################ save_Striker _Software.Sf_category software _Software.Sf_framecode Striker _Software.Entry_ID 4805 _Software.ID 1 _Software.Name Striker _Software.Version . _Software.Details 'In-house developed software for NMR data processing' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'FID transformation' 4805 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $ref_1 4805 1 stop_ save_ save_nmrPipe _Software.Sf_category software _Software.Sf_framecode nmrPipe _Software.Entry_ID 4805 _Software.ID 2 _Software.Name nmrPipe _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'FID transformation' 4805 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 3 $ref_2 4805 2 stop_ save_ save_Sparky _Software.Sf_category software _Software.Sf_framecode Sparky _Software.Entry_ID 4805 _Software.ID 3 _Software.Name Sparky _Software.Version 3.3.2 _Software.Details 'In-house developed software for spectral analysis' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Spectral analysis' 4805 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 4805 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 4805 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Unity plus' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4805 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 . . . 4805 1 2 spectrometer_2 Varian 'Unity plus' . 600 . . . 4805 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 4805 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '15N-1H HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4805 1 2 '13C-1H HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4805 1 3 '2D version of HNCOCA' . . . . . . . . . . . 1 $sample_1 . . . 1 $ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4805 1 4 HNCA . . . . . . . . . . . 1 $sample_1 . . . 1 $ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4805 1 5 HCCH-TOCSY . . . . . . . . . . . 1 $sample_1 . . . 1 $ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4805 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4805 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct . . . . . . . . . . 4805 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 4805 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 4805 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 4805 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 4805 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 VAL H H 1 8.63 . . 1 . . . . . . . . 4805 1 2 . 1 1 2 2 VAL CA C 13 61.81 . . 1 . . . . . . . . 4805 1 3 . 1 1 2 2 VAL N N 15 112.45 . . 1 . . . . . . . . 4805 1 4 . 1 1 3 3 LYS H H 1 8.10 . . 1 . . . . . . . . 4805 1 5 . 1 1 3 3 LYS CA C 13 55.03 . . 1 . . . . . . . . 4805 1 6 . 1 1 3 3 LYS N N 15 127.15 . . 1 . . . . . . . . 4805 1 7 . 1 1 4 4 TYR H H 1 8.16 . . 1 . . . . . . . . 4805 1 8 . 1 1 4 4 TYR CA C 13 55.28 . . 1 . . . . . . . . 4805 1 9 . 1 1 4 4 TYR N N 15 122.44 . . 1 . . . . . . . . 4805 1 10 . 1 1 5 5 TYR H H 1 8.69 . . 1 . . . . . . . . 4805 1 11 . 1 1 5 5 TYR CA C 13 56.62 . . 1 . . . . . . . . 4805 1 12 . 1 1 5 5 TYR N N 15 118.35 . . 1 . . . . . . . . 4805 1 13 . 1 1 6 6 THR H H 1 9.23 . . 1 . . . . . . . . 4805 1 14 . 1 1 6 6 THR CA C 13 60.49 . . 1 . . . . . . . . 4805 1 15 . 1 1 6 6 THR N N 15 115.55 . . 1 . . . . . . . . 4805 1 16 . 1 1 7 7 LEU H H 1 9.50 . . 1 . . . . . . . . 4805 1 17 . 1 1 7 7 LEU CA C 13 58.27 . . 1 . . . . . . . . 4805 1 18 . 1 1 7 7 LEU N N 15 124.00 . . 1 . . . . . . . . 4805 1 19 . 1 1 8 8 GLU H H 1 8.41 . . 1 . . . . . . . . 4805 1 20 . 1 1 8 8 GLU CA C 13 59.34 . . 1 . . . . . . . . 4805 1 21 . 1 1 8 8 GLU N N 15 117.00 . . 1 . . . . . . . . 4805 1 22 . 1 1 9 9 GLU H H 1 7.63 . . 1 . . . . . . . . 4805 1 23 . 1 1 9 9 GLU CA C 13 58.92 . . 1 . . . . . . . . 4805 1 24 . 1 1 9 9 GLU N N 15 118.19 . . 1 . . . . . . . . 4805 1 25 . 1 1 10 10 ILE H H 1 8.40 . . 1 . . . . . . . . 4805 1 26 . 1 1 10 10 ILE CA C 13 65.65 . . 1 . . . . . . . . 4805 1 27 . 1 1 10 10 ILE N N 15 121.54 . . 1 . . . . . . . . 4805 1 28 . 1 1 11 11 GLN H H 1 8.21 . . 1 . . . . . . . . 4805 1 29 . 1 1 11 11 GLN CA C 13 57.82 . . 1 . . . . . . . . 4805 1 30 . 1 1 11 11 GLN N N 15 115.42 . . 1 . . . . . . . . 4805 1 31 . 1 1 12 12 LYS H H 1 7.08 . . 1 . . . . . . . . 4805 1 32 . 1 1 12 12 LYS CA C 13 56.74 . . 1 . . . . . . . . 4805 1 33 . 1 1 12 12 LYS N N 15 114.46 . . 1 . . . . . . . . 4805 1 34 . 1 1 13 13 HIS H H 1 7.69 . . 1 . . . . . . . . 4805 1 35 . 1 1 13 13 HIS HE1 H 1 7.88 . . 1 . . . . . . . . 4805 1 36 . 1 1 13 13 HIS CA C 13 53.68 . . 1 . . . . . . . . 4805 1 37 . 1 1 13 13 HIS CE1 C 13 134.27 . . 1 . . . . . . . . 4805 1 38 . 1 1 13 13 HIS N N 15 121.44 . . 1 . . . . . . . . 4805 1 39 . 1 1 14 14 ASN H H 1 7.31 . . 1 . . . . . . . . 4805 1 40 . 1 1 14 14 ASN CA C 13 51.55 . . 1 . . . . . . . . 4805 1 41 . 1 1 14 14 ASN N N 15 117.32 . . 1 . . . . . . . . 4805 1 42 . 1 1 15 15 ASP H H 1 8.18 . . 1 . . . . . . . . 4805 1 43 . 1 1 15 15 ASP CA C 13 52.73 . . 1 . . . . . . . . 4805 1 44 . 1 1 15 15 ASP N N 15 121.02 . . 1 . . . . . . . . 4805 1 45 . 1 1 16 16 SER H H 1 8.17 . . 1 . . . . . . . . 4805 1 46 . 1 1 16 16 SER CA C 13 60.86 . . 1 . . . . . . . . 4805 1 47 . 1 1 16 16 SER N N 15 113.25 . . 1 . . . . . . . . 4805 1 48 . 1 1 17 17 LYS H H 1 7.94 . . 1 . . . . . . . . 4805 1 49 . 1 1 17 17 LYS N N 15 119.92 . . 1 . . . . . . . . 4805 1 50 . 1 1 18 18 SER CA C 13 57.78 . . 1 . . . . . . . . 4805 1 51 . 1 1 19 19 THR H H 1 8.78 . . 1 . . . . . . . . 4805 1 52 . 1 1 19 19 THR CA C 13 62.34 . . 1 . . . . . . . . 4805 1 53 . 1 1 19 19 THR N N 15 123.23 . . 1 . . . . . . . . 4805 1 54 . 1 1 20 20 TRP H H 1 8.71 . . 1 . . . . . . . . 4805 1 55 . 1 1 20 20 TRP CA C 13 52.27 . . 1 . . . . . . . . 4805 1 56 . 1 1 20 20 TRP N N 15 126.42 . . 1 . . . . . . . . 4805 1 57 . 1 1 21 21 LEU H H 1 8.40 . . 1 . . . . . . . . 4805 1 58 . 1 1 21 21 LEU CA C 13 54.48 . . 1 . . . . . . . . 4805 1 59 . 1 1 21 21 LEU N N 15 115.55 . . 1 . . . . . . . . 4805 1 60 . 1 1 22 22 ILE H H 1 8.00 . . 1 . . . . . . . . 4805 1 61 . 1 1 22 22 ILE CA C 13 59.65 . . 1 . . . . . . . . 4805 1 62 . 1 1 22 22 ILE N N 15 120.52 . . 1 . . . . . . . . 4805 1 63 . 1 1 23 23 LEU H H 1 8.34 . . 1 . . . . . . . . 4805 1 64 . 1 1 23 23 LEU CA C 13 53.16 . . 1 . . . . . . . . 4805 1 65 . 1 1 23 23 LEU N N 15 122.28 . . 1 . . . . . . . . 4805 1 66 . 1 1 24 24 HIS H H 1 9.23 . . 1 . . . . . . . . 4805 1 67 . 1 1 24 24 HIS HE1 H 1 8.51 . . 1 . . . . . . . . 4805 1 68 . 1 1 24 24 HIS CA C 13 56.81 . . 1 . . . . . . . . 4805 1 69 . 1 1 24 24 HIS CE1 C 13 137.63 . . 1 . . . . . . . . 4805 1 70 . 1 1 24 24 HIS N N 15 124.49 . . 1 . . . . . . . . 4805 1 71 . 1 1 25 25 TYR H H 1 8.22 . . 1 . . . . . . . . 4805 1 72 . 1 1 25 25 TYR CA C 13 60.43 . . 1 . . . . . . . . 4805 1 73 . 1 1 25 25 TYR N N 15 107.03 . . 1 . . . . . . . . 4805 1 74 . 1 1 26 26 LYS H H 1 8.23 . . 1 . . . . . . . . 4805 1 75 . 1 1 26 26 LYS CA C 13 55.67 . . 1 . . . . . . . . 4805 1 76 . 1 1 26 26 LYS N N 15 121.78 . . 1 . . . . . . . . 4805 1 77 . 1 1 27 27 VAL H H 1 8.29 . . 1 . . . . . . . . 4805 1 78 . 1 1 27 27 VAL CA C 13 61.67 . . 1 . . . . . . . . 4805 1 79 . 1 1 27 27 VAL N N 15 121.13 . . 1 . . . . . . . . 4805 1 80 . 1 1 28 28 TYR H H 1 8.82 . . 1 . . . . . . . . 4805 1 81 . 1 1 28 28 TYR CA C 13 56.00 . . 1 . . . . . . . . 4805 1 82 . 1 1 28 28 TYR N N 15 126.25 . . 1 . . . . . . . . 4805 1 83 . 1 1 29 29 ASP H H 1 8.06 . . 1 . . . . . . . . 4805 1 84 . 1 1 29 29 ASP CA C 13 52.64 . . 1 . . . . . . . . 4805 1 85 . 1 1 29 29 ASP N N 15 119.33 . . 1 . . . . . . . . 4805 1 86 . 1 1 30 30 LEU H H 1 8.41 . . 1 . . . . . . . . 4805 1 87 . 1 1 30 30 LEU N N 15 122.36 . . 1 . . . . . . . . 4805 1 88 . 1 1 31 31 THR H H 1 8.70 . . 1 . . . . . . . . 4805 1 89 . 1 1 31 31 THR N N 15 119.31 . . 1 . . . . . . . . 4805 1 90 . 1 1 32 32 LYS H H 1 8.94 . . 1 . . . . . . . . 4805 1 91 . 1 1 32 32 LYS CA C 13 57.50 . . 1 . . . . . . . . 4805 1 92 . 1 1 32 32 LYS N N 15 117.06 . . 1 . . . . . . . . 4805 1 93 . 1 1 33 33 PHE H H 1 8.14 . . 1 . . . . . . . . 4805 1 94 . 1 1 33 33 PHE CA C 13 57.39 . . 1 . . . . . . . . 4805 1 95 . 1 1 33 33 PHE N N 15 120.04 . . 1 . . . . . . . . 4805 1 96 . 1 1 34 34 LEU H H 1 7.43 . . 1 . . . . . . . . 4805 1 97 . 1 1 34 34 LEU CA C 13 58.45 . . 1 . . . . . . . . 4805 1 98 . 1 1 34 34 LEU N N 15 113.08 . . 1 . . . . . . . . 4805 1 99 . 1 1 35 35 GLU H H 1 8.34 . . 1 . . . . . . . . 4805 1 100 . 1 1 35 35 GLU CA C 13 57.35 . . 1 . . . . . . . . 4805 1 101 . 1 1 35 35 GLU N N 15 117.86 . . 1 . . . . . . . . 4805 1 102 . 1 1 36 36 GLU H H 1 7.84 . . 1 . . . . . . . . 4805 1 103 . 1 1 36 36 GLU CA C 13 60.46 . . 1 . . . . . . . . 4805 1 104 . 1 1 36 36 GLU N N 15 119.25 . . 1 . . . . . . . . 4805 1 105 . 1 1 37 37 HIS H H 1 8.62 . . 1 . . . . . . . . 4805 1 106 . 1 1 37 37 HIS N N 15 120.69 . . 1 . . . . . . . . 4805 1 107 . 1 1 40 40 GLY H H 1 10.60 . . 1 . . . . . . . . 4805 1 108 . 1 1 40 40 GLY CA C 13 46.73 . . 1 . . . . . . . . 4805 1 109 . 1 1 40 40 GLY N N 15 112.66 . . 1 . . . . . . . . 4805 1 110 . 1 1 41 41 GLU H H 1 10.06 . . 1 . . . . . . . . 4805 1 111 . 1 1 41 41 GLU CA C 13 59.49 . . 1 . . . . . . . . 4805 1 112 . 1 1 41 41 GLU N N 15 121.11 . . 1 . . . . . . . . 4805 1 113 . 1 1 42 42 GLU H H 1 9.66 . . 1 . . . . . . . . 4805 1 114 . 1 1 42 42 GLU CA C 13 61.70 . . 1 . . . . . . . . 4805 1 115 . 1 1 42 42 GLU N N 15 124.20 . . 1 . . . . . . . . 4805 1 116 . 1 1 43 43 VAL H H 1 9.41 . . 1 . . . . . . . . 4805 1 117 . 1 1 43 43 VAL CA C 13 64.25 . . 1 . . . . . . . . 4805 1 118 . 1 1 43 43 VAL N N 15 112.65 . . 1 . . . . . . . . 4805 1 119 . 1 1 44 44 LEU H H 1 7.35 . . 1 . . . . . . . . 4805 1 120 . 1 1 44 44 LEU CA C 13 56.02 . . 1 . . . . . . . . 4805 1 121 . 1 1 44 44 LEU N N 15 116.20 . . 1 . . . . . . . . 4805 1 122 . 1 1 45 45 ARG H H 1 8.97 . . 1 . . . . . . . . 4805 1 123 . 1 1 45 45 ARG CA C 13 59.52 . . 1 . . . . . . . . 4805 1 124 . 1 1 45 45 ARG N N 15 119.91 . . 1 . . . . . . . . 4805 1 125 . 1 1 46 46 GLU H H 1 8.20 . . 1 . . . . . . . . 4805 1 126 . 1 1 46 46 GLU CA C 13 58.54 . . 1 . . . . . . . . 4805 1 127 . 1 1 46 46 GLU N N 15 116.63 . . 1 . . . . . . . . 4805 1 128 . 1 1 47 47 GLN H H 1 6.60 . . 1 . . . . . . . . 4805 1 129 . 1 1 47 47 GLN CA C 13 53.09 . . 1 . . . . . . . . 4805 1 130 . 1 1 47 47 GLN N N 15 112.92 . . 1 . . . . . . . . 4805 1 131 . 1 1 48 48 ALA H H 1 6.89 . . 1 . . . . . . . . 4805 1 132 . 1 1 48 48 ALA CA C 13 53.31 . . 1 . . . . . . . . 4805 1 133 . 1 1 48 48 ALA N N 15 121.19 . . 1 . . . . . . . . 4805 1 134 . 1 1 49 49 GLY H H 1 9.38 . . 1 . . . . . . . . 4805 1 135 . 1 1 49 49 GLY CA C 13 45.23 . . 1 . . . . . . . . 4805 1 136 . 1 1 49 49 GLY N N 15 111.54 . . 1 . . . . . . . . 4805 1 137 . 1 1 50 50 GLY H H 1 7.35 . . 1 . . . . . . . . 4805 1 138 . 1 1 50 50 GLY CA C 13 44.26 . . 1 . . . . . . . . 4805 1 139 . 1 1 50 50 GLY N N 15 104.47 . . 1 . . . . . . . . 4805 1 140 . 1 1 51 51 ASP H H 1 8.21 . . 1 . . . . . . . . 4805 1 141 . 1 1 51 51 ASP N N 15 117.56 . . 1 . . . . . . . . 4805 1 142 . 1 1 52 52 ALA H H 1 8.20 . . 1 . . . . . . . . 4805 1 143 . 1 1 52 52 ALA CA C 13 49.75 . . 1 . . . . . . . . 4805 1 144 . 1 1 52 52 ALA N N 15 129.31 . . 1 . . . . . . . . 4805 1 145 . 1 1 53 53 THR H H 1 8.04 . . 1 . . . . . . . . 4805 1 146 . 1 1 53 53 THR CA C 13 69.18 . . 1 . . . . . . . . 4805 1 147 . 1 1 53 53 THR N N 15 117.45 . . 1 . . . . . . . . 4805 1 148 . 1 1 54 54 GLU H H 1 8.48 . . 1 . . . . . . . . 4805 1 149 . 1 1 54 54 GLU CA C 13 59.75 . . 1 . . . . . . . . 4805 1 150 . 1 1 54 54 GLU N N 15 119.24 . . 1 . . . . . . . . 4805 1 151 . 1 1 55 55 ASN H H 1 7.65 . . 1 . . . . . . . . 4805 1 152 . 1 1 55 55 ASN CA C 13 55.88 . . 1 . . . . . . . . 4805 1 153 . 1 1 55 55 ASN N N 15 116.38 . . 1 . . . . . . . . 4805 1 154 . 1 1 56 56 PHE H H 1 7.96 . . 1 . . . . . . . . 4805 1 155 . 1 1 56 56 PHE N N 15 118.03 . . 1 . . . . . . . . 4805 1 156 . 1 1 57 57 GLU H H 1 8.81 . . 1 . . . . . . . . 4805 1 157 . 1 1 57 57 GLU CA C 13 59.18 . . 1 . . . . . . . . 4805 1 158 . 1 1 57 57 GLU N N 15 119.79 . . 1 . . . . . . . . 4805 1 159 . 1 1 58 58 ASP H H 1 8.86 . . 1 . . . . . . . . 4805 1 160 . 1 1 58 58 ASP CA C 13 57.46 . . 1 . . . . . . . . 4805 1 161 . 1 1 58 58 ASP N N 15 121.51 . . 1 . . . . . . . . 4805 1 162 . 1 1 59 59 VAL H H 1 8.16 . . 1 . . . . . . . . 4805 1 163 . 1 1 59 59 VAL CA C 13 65.54 . . 1 . . . . . . . . 4805 1 164 . 1 1 59 59 VAL N N 15 115.93 . . 1 . . . . . . . . 4805 1 165 . 1 1 60 60 GLY H H 1 9.02 . . 1 . . . . . . . . 4805 1 166 . 1 1 60 60 GLY N N 15 109.03 . . 1 . . . . . . . . 4805 1 167 . 1 1 61 61 HIS H H 1 11.44 . . 1 . . . . . . . . 4805 1 168 . 1 1 61 61 HIS N N 15 119.91 . . 1 . . . . . . . . 4805 1 169 . 1 1 62 62 SER H H 1 11.78 . . 1 . . . . . . . . 4805 1 170 . 1 1 62 62 SER CA C 13 59.30 . . 1 . . . . . . . . 4805 1 171 . 1 1 62 62 SER N N 15 126.06 . . 1 . . . . . . . . 4805 1 172 . 1 1 63 63 THR H H 1 9.37 . . 1 . . . . . . . . 4805 1 173 . 1 1 63 63 THR CA C 13 67.10 . . 1 . . . . . . . . 4805 1 174 . 1 1 63 63 THR N N 15 116.81 . . 1 . . . . . . . . 4805 1 175 . 1 1 64 64 ASP H H 1 8.37 . . 1 . . . . . . . . 4805 1 176 . 1 1 64 64 ASP CA C 13 57.78 . . 1 . . . . . . . . 4805 1 177 . 1 1 64 64 ASP N N 15 121.73 . . 1 . . . . . . . . 4805 1 178 . 1 1 65 65 ALA H H 1 8.88 . . 1 . . . . . . . . 4805 1 179 . 1 1 65 65 ALA CA C 13 56.11 . . 1 . . . . . . . . 4805 1 180 . 1 1 65 65 ALA N N 15 124.65 . . 1 . . . . . . . . 4805 1 181 . 1 1 66 66 ARG H H 1 9.34 . . 1 . . . . . . . . 4805 1 182 . 1 1 66 66 ARG CA C 13 60.69 . . 1 . . . . . . . . 4805 1 183 . 1 1 66 66 ARG N N 15 119.30 . . 1 . . . . . . . . 4805 1 184 . 1 1 67 67 GLU H H 1 9.08 . . 1 . . . . . . . . 4805 1 185 . 1 1 67 67 GLU N N 15 123.42 . . 1 . . . . . . . . 4805 1 186 . 1 1 68 68 LEU CA C 13 57.69 . . 1 . . . . . . . . 4805 1 187 . 1 1 69 69 SER H H 1 8.49 . . 1 . . . . . . . . 4805 1 188 . 1 1 69 69 SER CA C 13 62.15 . . 1 . . . . . . . . 4805 1 189 . 1 1 69 69 SER N N 15 114.61 . . 1 . . . . . . . . 4805 1 190 . 1 1 70 70 LYS H H 1 7.20 . . 1 . . . . . . . . 4805 1 191 . 1 1 70 70 LYS CA C 13 58.93 . . 1 . . . . . . . . 4805 1 192 . 1 1 70 70 LYS N N 15 120.22 . . 1 . . . . . . . . 4805 1 193 . 1 1 71 71 THR H H 1 7.64 . . 1 . . . . . . . . 4805 1 194 . 1 1 71 71 THR CA C 13 64.01 . . 1 . . . . . . . . 4805 1 195 . 1 1 71 71 THR N N 15 109.88 . . 1 . . . . . . . . 4805 1 196 . 1 1 72 72 PHE H H 1 7.28 . . 1 . . . . . . . . 4805 1 197 . 1 1 72 72 PHE CA C 13 56.69 . . 1 . . . . . . . . 4805 1 198 . 1 1 72 72 PHE N N 15 117.96 . . 1 . . . . . . . . 4805 1 199 . 1 1 73 73 ILE H H 1 6.77 . . 1 . . . . . . . . 4805 1 200 . 1 1 73 73 ILE N N 15 120.25 . . 1 . . . . . . . . 4805 1 201 . 1 1 74 74 ILE H H 1 8.62 . . 1 . . . . . . . . 4805 1 202 . 1 1 74 74 ILE CA C 13 60.77 . . 1 . . . . . . . . 4805 1 203 . 1 1 74 74 ILE N N 15 119.72 . . 1 . . . . . . . . 4805 1 204 . 1 1 75 75 GLY H H 1 7.32 . . 1 . . . . . . . . 4805 1 205 . 1 1 75 75 GLY CA C 13 45.76 . . 1 . . . . . . . . 4805 1 206 . 1 1 75 75 GLY N N 15 110.75 . . 1 . . . . . . . . 4805 1 207 . 1 1 76 76 GLU H H 1 9.00 . . 1 . . . . . . . . 4805 1 208 . 1 1 76 76 GLU CA C 13 54.69 . . 1 . . . . . . . . 4805 1 209 . 1 1 76 76 GLU N N 15 118.59 . . 1 . . . . . . . . 4805 1 210 . 1 1 77 77 LEU H H 1 8.87 . . 1 . . . . . . . . 4805 1 211 . 1 1 77 77 LEU N N 15 122.91 . . 1 . . . . . . . . 4805 1 212 . 1 1 78 78 HIS H H 1 9.05 . . 1 . . . . . . . . 4805 1 213 . 1 1 78 78 HIS HE1 H 1 7.53 . . 1 . . . . . . . . 4805 1 214 . 1 1 78 78 HIS CE1 C 13 139.12 . . 1 . . . . . . . . 4805 1 215 . 1 1 78 78 HIS N N 15 131.27 . . 1 . . . . . . . . 4805 1 216 . 1 1 79 79 PRO CA C 13 65.81 . . 1 . . . . . . . . 4805 1 217 . 1 1 80 80 ASP H H 1 11.13 . . 1 . . . . . . . . 4805 1 218 . 1 1 80 80 ASP CA C 13 56.56 . . 1 . . . . . . . . 4805 1 219 . 1 1 80 80 ASP N N 15 121.07 . . 1 . . . . . . . . 4805 1 220 . 1 1 81 81 ASP H H 1 8.21 . . 1 . . . . . . . . 4805 1 221 . 1 1 81 81 ASP CA C 13 54.53 . . 1 . . . . . . . . 4805 1 222 . 1 1 81 81 ASP N N 15 118.72 . . 1 . . . . . . . . 4805 1 223 . 1 1 82 82 ARG H H 1 6.99 . . 1 . . . . . . . . 4805 1 224 . 1 1 82 82 ARG N N 15 124.25 . . 1 . . . . . . . . 4805 1 stop_ save_