data_17457 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17457 _Entry.Title ; The Solution Structure of Bovine Ferricytochrome b5 Determined Using Heteronuclear NMR Methods ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-02-11 _Entry.Accession_date 2011-02-11 _Entry.Last_release_date 2012-06-06 _Entry.Original_release_date 2012-06-06 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Frederick Muskett . W. . 17457 2 Geoffrey Kelly . P. . 17457 3 David Whitford . . . 17457 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID chemical_rates 1 17457 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'kinetic rates' 1 17457 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 . . 2012-06-06 2011-02-11 original author . 17457 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17457 _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 'The Solution Structure of Bovine Ferricytochrome b5 Determined Using Heteronuclear NMR Methods' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 258 _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 172 _Citation.Page_last 189 _Citation.Year 1996 _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 Frederick Muskett . W. . 17457 1 2 Geoffrey Kelly . P. . 17457 1 3 David Whitford . . . 17457 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17457 _Assembly.ID 1 _Assembly.Name 'b5 exchange' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . 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 b5 1 $b5 A . yes native no no . . . 17457 1 2 HEM 2 $HEM B . yes native no no . . . 17457 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_b5 _Entity.Sf_category entity _Entity.Sf_framecode b5 _Entity.Entry_ID 17457 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 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 ; AEESSKAVKYYTLEEIQKHN NSKSTWLILHYKVYDLTKFL EEHPGGEEVLREQAGGDATE NFEDVGHSTDARELSKTFII GELHPDDRSKITKPSESIIT TIDS ; _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 no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 104 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _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 2015-11-25 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 yes PDB 1HKO . . . . . . . . . . . . . . . . 17457 1 2 no BMRB 1323 . "cytochrome b5" . . . . . 78.85 82 100.00 100.00 1.27e-52 . . . . 17457 1 3 no BMRB 1324 . "cytochrome b5" . . . . . 78.85 82 100.00 100.00 1.27e-52 . . . . 17457 1 4 no PDB 1CYO . "Bovine Cytochrome B(5)" . . . . . 89.42 93 100.00 100.00 1.80e-60 . . . . 17457 1 5 no PDB 1EHB . "Crystal Structure Of Recombinant Trypsin-Solubilized Fragment Of Cytochrome B5" . . . . . 78.85 82 100.00 100.00 1.27e-52 . . . . 17457 1 6 no PDB 1ES1 . "Crystal Structure Of Val61his Mutant Of Trypsin-Solubilized Fragment Of Cytochrome B5" . . . . . 78.85 82 98.78 98.78 2.22e-51 . . . . 17457 1 7 no PDB 1HKO . "Nmr Structure Of Bovine Cytochrome B5" . . . . . 99.04 104 100.00 100.00 3.38e-67 . . . . 17457 1 8 no PDB 1J0Q . "Solution Structure Of Oxidized Bovine Microsomal Cytochrome B5 Mutant V61h" . . . . . 77.88 82 98.77 98.77 1.49e-50 . . . . 17457 1 9 no PDB 1LQX . "Crystal Structure Of V45e Mutant Of Cytochrome B5" . . . . . 78.85 82 98.78 98.78 1.71e-51 . . . . 17457 1 10 no PDB 1LR6 . "Crystal Structure Of V45y Mutant Of Cytochrome B5" . . . . . 78.85 82 98.78 98.78 9.41e-52 . . . . 17457 1 11 no PDB 1M20 . "Crystal Structure Of F35y Mutant Of Trypsin-Solubilized Fragment Of Cytochrome B5" . . . . . 78.85 82 98.78 100.00 3.98e-52 . . . . 17457 1 12 no PDB 1M2I . "Crystal Structure Of E44aE56A MUTANT OF CYTOCHROME B5" . . . . . 78.85 82 97.56 97.56 3.08e-51 . . . . 17457 1 13 no PDB 1M59 . "Crystal Structure Of P40v Mutant Of Trypsin-Solubilized Fragment Of Cytochrome B5" . . . . . 78.85 82 98.78 98.78 2.20e-51 . . . . 17457 1 14 no PDB 1NX7 . "Solution Structure Of Oxidized Bovine Microsomal Cytochrome B5" . . . . . 78.85 82 100.00 100.00 1.27e-52 . . . . 17457 1 15 no PDB 1SH4 . "Solution Structure Of Oxidized Bovine Microsomal Cytochrome B5 Mutant V45h" . . . . . 78.85 82 98.78 98.78 2.22e-51 . . . . 17457 1 16 no PDB 1U9M . "Crystal Structure Of F58w Mutant Of Cytochrome B5" . . . . . 78.85 82 98.78 100.00 8.62e-52 . . . . 17457 1 17 no PDB 1U9U . "Crystal Structure Of F58y Mutant Of Cytochrome B5" . . . . . 78.85 82 98.78 100.00 3.98e-52 . . . . 17457 1 18 no PDB 4HIN . "2.4a Resolution Structure Of Bovine Cytochrome B5 (s71l)" . . . . . 78.85 82 98.78 98.78 1.16e-51 . . . . 17457 1 19 no EMBL CAA31949 . "unnamed protein product [Bos taurus]" . . . . . 100.00 134 100.00 100.00 1.26e-67 . . . . 17457 1 20 no GB AAA72186 . "microsomal cytochrome b-5 [synthetic construct]" . . . . . 89.42 94 97.85 98.92 5.63e-59 . . . . 17457 1 21 no GB AAB32285 . "peditoxin, pedin=cytochrome b-like heme protein [Toxopneustes pileolus=sea urchins, Lamarck, Peptide, 82 aa]" . . . . . 78.85 82 97.56 100.00 8.03e-51 . . . . 17457 1 22 no GB AAC14455 . "cytochrome b-5 [Bos taurus]" . . . . . 93.27 98 100.00 100.00 3.80e-63 . . . . 17457 1 23 no GB AAC48780 . "cytochrome b5 [Sus scrofa]" . . . . . 66.35 69 97.10 98.55 4.32e-40 . . . . 17457 1 24 no GB AAI08114 . "CYB5 protein [Bos taurus]" . . . . . 100.00 134 100.00 100.00 1.26e-67 . . . . 17457 1 25 no PRF 1106188A . "cytochrome b5" . . . . . 93.27 97 98.97 100.00 5.58e-63 . . . . 17457 1 26 no PRF 1803548B . "cytochrome b5" . . . . . 100.00 134 100.00 100.00 1.26e-67 . . . . 17457 1 27 no REF NP_001159663 . "cytochrome b5 [Ovis aries]" . . . . . 100.00 134 98.08 99.04 3.94e-66 . . . . 17457 1 28 no REF NP_001274163 . "cytochrome b5 [Capra hircus]" . . . . . 100.00 134 98.08 99.04 3.94e-66 . . . . 17457 1 29 no REF NP_776458 . "cytochrome b5 [Bos taurus]" . . . . . 100.00 134 100.00 100.00 1.26e-67 . . . . 17457 1 30 no REF XP_005904370 . "PREDICTED: cytochrome b5 isoform X1 [Bos mutus]" . . . . . 100.00 134 100.00 100.00 1.26e-67 . . . . 17457 1 31 no REF XP_005972547 . "PREDICTED: cytochrome b5-like isoform X1 [Pantholops hodgsonii]" . . . . . 100.00 134 97.12 99.04 6.58e-66 . . . . 17457 1 32 no SP P00171 . "RecName: Full=Cytochrome b5" . . . . . 100.00 134 100.00 100.00 1.26e-67 . . . . 17457 1 33 no TPG DAA15965 . "TPA: cytochrome b5 [Bos taurus]" . . . . . 100.00 134 100.00 100.00 1.26e-67 . . . . 17457 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 . ALA . 17457 1 2 . GLU . 17457 1 3 . GLU . 17457 1 4 . SER . 17457 1 5 . SER . 17457 1 6 . LYS . 17457 1 7 . ALA . 17457 1 8 . VAL . 17457 1 9 . LYS . 17457 1 10 . TYR . 17457 1 11 . TYR . 17457 1 12 . THR . 17457 1 13 . LEU . 17457 1 14 . GLU . 17457 1 15 . GLU . 17457 1 16 . ILE . 17457 1 17 . GLN . 17457 1 18 . LYS . 17457 1 19 . HIS . 17457 1 20 . ASN . 17457 1 21 . ASN . 17457 1 22 . SER . 17457 1 23 . LYS . 17457 1 24 . SER . 17457 1 25 . THR . 17457 1 26 . TRP . 17457 1 27 . LEU . 17457 1 28 . ILE . 17457 1 29 . LEU . 17457 1 30 . HIS . 17457 1 31 . TYR . 17457 1 32 . LYS . 17457 1 33 . VAL . 17457 1 34 . TYR . 17457 1 35 . ASP . 17457 1 36 . LEU . 17457 1 37 . THR . 17457 1 38 . LYS . 17457 1 39 . PHE . 17457 1 40 . LEU . 17457 1 41 . GLU . 17457 1 42 . GLU . 17457 1 43 . HIS . 17457 1 44 . PRO . 17457 1 45 . GLY . 17457 1 46 . GLY . 17457 1 47 . GLU . 17457 1 48 . GLU . 17457 1 49 . VAL . 17457 1 50 . LEU . 17457 1 51 . ARG . 17457 1 52 . GLU . 17457 1 53 . GLN . 17457 1 54 . ALA . 17457 1 55 . GLY . 17457 1 56 . GLY . 17457 1 57 . ASP . 17457 1 58 . ALA . 17457 1 59 . THR . 17457 1 60 . GLU . 17457 1 61 . ASN . 17457 1 62 . PHE . 17457 1 63 . GLU . 17457 1 64 . ASP . 17457 1 65 . VAL . 17457 1 66 . GLY . 17457 1 67 . HIS . 17457 1 68 . SER . 17457 1 69 . THR . 17457 1 70 . ASP . 17457 1 71 . ALA . 17457 1 72 . ARG . 17457 1 73 . GLU . 17457 1 74 . LEU . 17457 1 75 . SER . 17457 1 76 . LYS . 17457 1 77 . THR . 17457 1 78 . PHE . 17457 1 79 . ILE . 17457 1 80 . ILE . 17457 1 81 . GLY . 17457 1 82 . GLU . 17457 1 83 . LEU . 17457 1 84 . HIS . 17457 1 85 . PRO . 17457 1 86 . ASP . 17457 1 87 . ASP . 17457 1 88 . ARG . 17457 1 89 . SER . 17457 1 90 . LYS . 17457 1 91 . ILE . 17457 1 92 . THR . 17457 1 93 . LYS . 17457 1 94 . PRO . 17457 1 95 . SER . 17457 1 96 . GLU . 17457 1 97 . SER . 17457 1 98 . ILE . 17457 1 99 . ILE . 17457 1 100 . THR . 17457 1 101 . THR . 17457 1 102 . ILE . 17457 1 103 . ASP . 17457 1 104 . SER . 17457 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 17457 1 . GLU 2 2 17457 1 . GLU 3 3 17457 1 . SER 4 4 17457 1 . SER 5 5 17457 1 . LYS 6 6 17457 1 . ALA 7 7 17457 1 . VAL 8 8 17457 1 . LYS 9 9 17457 1 . TYR 10 10 17457 1 . TYR 11 11 17457 1 . THR 12 12 17457 1 . LEU 13 13 17457 1 . GLU 14 14 17457 1 . GLU 15 15 17457 1 . ILE 16 16 17457 1 . GLN 17 17 17457 1 . LYS 18 18 17457 1 . HIS 19 19 17457 1 . ASN 20 20 17457 1 . ASN 21 21 17457 1 . SER 22 22 17457 1 . LYS 23 23 17457 1 . SER 24 24 17457 1 . THR 25 25 17457 1 . TRP 26 26 17457 1 . LEU 27 27 17457 1 . ILE 28 28 17457 1 . LEU 29 29 17457 1 . HIS 30 30 17457 1 . TYR 31 31 17457 1 . LYS 32 32 17457 1 . VAL 33 33 17457 1 . TYR 34 34 17457 1 . ASP 35 35 17457 1 . LEU 36 36 17457 1 . THR 37 37 17457 1 . LYS 38 38 17457 1 . PHE 39 39 17457 1 . LEU 40 40 17457 1 . GLU 41 41 17457 1 . GLU 42 42 17457 1 . HIS 43 43 17457 1 . PRO 44 44 17457 1 . GLY 45 45 17457 1 . GLY 46 46 17457 1 . GLU 47 47 17457 1 . GLU 48 48 17457 1 . VAL 49 49 17457 1 . LEU 50 50 17457 1 . ARG 51 51 17457 1 . GLU 52 52 17457 1 . GLN 53 53 17457 1 . ALA 54 54 17457 1 . GLY 55 55 17457 1 . GLY 56 56 17457 1 . ASP 57 57 17457 1 . ALA 58 58 17457 1 . THR 59 59 17457 1 . GLU 60 60 17457 1 . ASN 61 61 17457 1 . PHE 62 62 17457 1 . GLU 63 63 17457 1 . ASP 64 64 17457 1 . VAL 65 65 17457 1 . GLY 66 66 17457 1 . HIS 67 67 17457 1 . SER 68 68 17457 1 . THR 69 69 17457 1 . ASP 70 70 17457 1 . ALA 71 71 17457 1 . ARG 72 72 17457 1 . GLU 73 73 17457 1 . LEU 74 74 17457 1 . SER 75 75 17457 1 . LYS 76 76 17457 1 . THR 77 77 17457 1 . PHE 78 78 17457 1 . ILE 79 79 17457 1 . ILE 80 80 17457 1 . GLY 81 81 17457 1 . GLU 82 82 17457 1 . LEU 83 83 17457 1 . HIS 84 84 17457 1 . PRO 85 85 17457 1 . ASP 86 86 17457 1 . ASP 87 87 17457 1 . ARG 88 88 17457 1 . SER 89 89 17457 1 . LYS 90 90 17457 1 . ILE 91 91 17457 1 . THR 92 92 17457 1 . LYS 93 93 17457 1 . PRO 94 94 17457 1 . SER 95 95 17457 1 . GLU 96 96 17457 1 . SER 97 97 17457 1 . ILE 98 98 17457 1 . ILE 99 99 17457 1 . THR 100 100 17457 1 . THR 101 101 17457 1 . ILE 102 102 17457 1 . ASP 103 103 17457 1 . SER 104 104 17457 1 stop_ save_ save_HEM _Entity.Sf_category entity _Entity.Sf_framecode HEM _Entity.Entry_ID 17457 _Entity.ID 2 _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 no _Entity.Thiol_state 'not present' _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 . _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 . 17457 2 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 17457 _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 $b5 . 9913 organism . 'Bos taurus' cattle . . Eukaryota Metazoa Bos taurus . . . . . . . . . . . . . . . . . . . . . 17457 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 17457 _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 $b5 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 . . . . . . . . . . . . . . . pKK223-3 . . . . . . 17457 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 17457 _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 no _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 Feb 16 11:34:07 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 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 17457 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 17457 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 17457 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 17457 HEM FEDYMSUPMFCVOD-UJJXFSCMSA-N InChIKey InChI 1.02 17457 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 17457 HEM 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 17457 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 17457 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 17457 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 . 17457 HEM CHB . CHB . . C . . N 0 . . . . yes no . . . . 3.258 . -17.744 . 35.477 . 1.458 -3.419 0.306 2 . 17457 HEM CHC . CHC . . C . . N 0 . . . . yes no . . . . 1.703 . -21.900 . 33.637 . 4.701 0.169 -0.069 3 . 17457 HEM CHD . CHD . . C . . N 0 . . . . yes no . . . . 1.149 . -23.677 . 38.059 . 1.075 3.460 0.018 4 . 17457 HEM C1A . C1A . . C . . N 0 . . . . yes no . . . . 3.031 . -18.673 . 38.872 . -1.436 -1.305 0.380 5 . 17457 HEM C2A . C2A . . C . . N 0 . . . . yes no . . . . 3.578 . -17.325 . 39.013 . -2.015 -2.587 0.320 6 . 17457 HEM C3A . C3A . . C . . N 0 . . . . yes no . . . . 3.705 . -16.820 . 37.785 . -1.009 -3.500 0.270 7 . 17457 HEM C4A . C4A . . C . . N 0 . . . . yes no . . . . 3.256 . -17.863 . 36.862 . 0.216 -2.803 0.298 8 . 17457 HEM CMA . CMA . . C . . N 0 . . . . no no . . . . 4.227 . -15.469 . 37.393 . -1.175 -4.996 0.197 9 . 17457 HEM CAA . CAA . . C . . N 0 . . . . no no . . . . 3.945 . -16.670 . 40.296 . -3.490 -2.893 0.314 10 . 17457 HEM CBA . CBA . . C . . N 0 . . . . no no . . . . 5.391 . -17.138 . 40.581 . -3.998 -2.926 -1.129 11 . 17457 HEM CGA . CGA . . C . . N 0 . . . . no no . . . . 6.095 . -16.663 . 41.825 . -5.473 -3.232 -1.136 12 . 17457 HEM O1A . O1A . . O . . N 0 . . . . no no . . . . 7.098 . -15.928 . 41.683 . -6.059 -3.405 -0.094 13 . 17457 HEM O2A . O2A . . O . . N 0 . . . . no no . . . . 5.657 . -17.040 . 42.940 . -6.137 -3.311 -2.300 14 . 17457 HEM C1B . C1B . . C . . N 0 . . . . yes no . . . . 2.888 . -18.698 . 34.579 . 2.664 -2.707 0.308 15 . 17457 HEM C2B . C2B . . C . . N 0 . . . . yes no . . . . 2.933 . -18.535 . 33.146 . 3.937 -3.328 0.418 16 . 17457 HEM C3B . C3B . . C . . N 0 . . . . yes no . . . . 2.499 . -19.716 . 32.632 . 4.874 -2.341 0.314 17 . 17457 HEM C4B . C4B . . C . . N 0 . . . . yes no . . . . 2.187 . -20.580 . 33.743 . 4.117 -1.079 0.139 18 . 17457 HEM CMB . CMB . . C . . N 0 . . . . no no . . . . 3.391 . -17.290 . 32.422 . 4.203 -4.798 0.613 19 . 17457 HEM CAB . CAB . . C . . N 0 . . . . no no . . . . 2.345 . -20.140 . 31.217 . 6.339 -2.497 0.365 20 . 17457 HEM CBB . CBB . . C . . N 0 . . . . no no . . . . 1.755 . -19.492 . 30.233 . 6.935 -3.419 -0.385 21 . 17457 HEM C1C . C1C . . C . . N 0 . . . . yes no . . . . 1.395 . -22.786 . 34.659 . 3.964 1.345 -0.174 22 . 17457 HEM C2C . C2C . . C . . N 0 . . . . yes no . . . . 0.854 . -24.130 . 34.500 . 4.531 2.601 -0.445 23 . 17457 HEM C3C . C3C . . C . . N 0 . . . . yes no . . . . 0.689 . -24.626 . 35.757 . 3.510 3.536 -0.437 24 . 17457 HEM C4C . C4C . . C . . N 0 . . . . yes no . . . . 1.139 . -23.583 . 36.674 . 2.304 2.846 -0.139 25 . 17457 HEM CMC . CMC . . C . . N 0 . . . . no no . . . . 0.550 . -24.782 . 33.175 . 5.991 2.880 -0.697 26 . 17457 HEM CAC . CAC . . C . . N 0 . . . . no no . . . . 0.164 . -25.943 . 36.196 . 3.649 4.981 -0.692 27 . 17457 HEM CBC . CBC . . C . . N 0 . . . . no no . . . . 0.498 . -27.158 . 35.750 . 4.201 5.407 -1.823 28 . 17457 HEM C1D . C1D . . C . . N 0 . . . . yes no . . . . 1.550 . -22.718 . 38.980 . -0.102 2.753 0.298 29 . 17457 HEM C2D . C2D . . C . . N 0 . . . . yes no . . . . 1.513 . -22.879 . 40.415 . -1.382 3.388 0.641 30 . 17457 HEM C3D . C3D . . C . . N 0 . . . . yes no . . . . 1.951 . -21.691 . 40.929 . -2.283 2.389 0.774 31 . 17457 HEM C4D . C4D . . C . . N 0 . . . . yes no . . . . 2.277 . -20.826 . 39.811 . -1.561 1.137 0.511 32 . 17457 HEM CMD . CMD . . C . . N 0 . . . . no no . . . . 1.055 . -24.094 . 41.156 . -1.639 4.863 0.811 33 . 17457 HEM CAD . CAD . . C . . N 0 . . . . no no . . . . 2.048 . -21.326 . 42.352 . -3.741 2.532 1.123 34 . 17457 HEM CBD . CBD . . C . . N 0 . . . . no no . . . . 0.741 . -20.498 . 42.530 . -4.573 2.563 -0.160 35 . 17457 HEM CGD . CGD . . C . . N 0 . . . . no no . . . . 0.578 . -19.987 . 43.892 . -6.032 2.706 0.189 36 . 17457 HEM O1D . O1D . . O . . N 0 . . . . no no . . . . 1.387 . -19.103 . 44.303 . -6.372 2.776 1.347 37 . 17457 HEM O2D . O2D . . O . . N 0 . . . . no no . . . . -0.401 . -20.468 . 44.537 . -6.954 2.755 -0.785 38 . 17457 HEM NA . NA . . N . . N 0 . . . . yes no . . . . 2.863 . -18.969 . 37.554 . -0.068 -1.456 0.321 39 . 17457 HEM NB . NB . . N . . N 0 . . . . yes no . . . . 2.439 . -19.944 . 34.911 . 2.820 -1.386 0.207 40 . 17457 HEM NC . NC . . N . . N 0 . . . . yes no . . . . 1.537 . -22.509 . 35.976 . 2.604 1.506 -0.033 41 . 17457 HEM ND . ND . . N . . N 0 . . . . yes no . . . . 2.008 . -21.465 . 38.663 . -0.276 1.431 0.298 42 . 17457 HEM FE . FE . . FE . . S 0 . . . . no no . . . . 2.196 . -20.749 . 36.814 . 1.010 0.157 -0.060 43 . 17457 HEM HHB . HHB . . H . . N 0 . . . . no no . . . . 3.587 . -16.798 . 35.072 . 1.498 -4.508 0.309 44 . 17457 HEM HHC . HHC . . H . . N 0 . . . . no no . . . . 1.553 . -22.268 . 32.633 . 5.786 0.229 -0.153 45 . 17457 HEM HHD . HHD . . H . . N 0 . . . . no no . . . . 0.802 . -24.613 . 38.472 . 1.018 4.543 -0.083 46 . 17457 HEM HMA . HMA . . H . . N 0 . . . . no no . . . . 5.316 . -15.524 . 37.249 . -1.220 -5.306 -0.847 47 . 17457 HEM HMAA . HMAA . . H . . N 0 . . . . no no . . . . 3.749 . -15.149 . 36.455 . -0.328 -5.480 0.683 48 . 17457 HEM HMAB . HMAB . . H . . N 0 . . . . no no . . . . 3.998 . -14.743 . 38.187 . -2.097 -5.285 0.702 49 . 17457 HEM HAA . HAA . . H . . N 0 . . . . no no . . . . 3.894 . -15.575 . 40.209 . -3.662 -3.862 0.782 50 . 17457 HEM HAAA . HAAA . . H . . N 0 . . . . no no . . . . 3.264 . -16.976 . 41.104 . -4.024 -2.121 0.869 51 . 17457 HEM HBA . HBA . . H . . N 0 . . . . no no . . . . 5.351 . -18.235 . 40.650 . -3.825 -1.956 -1.597 52 . 17457 HEM HBAA . HBAA . . H . . N 0 . . . . no no . . . . 5.999 . -16.792 . 39.732 . -3.464 -3.697 -1.684 53 . 17457 HEM HMB . HMB . . H . . N 0 . . . . no no . . . . 3.319 . -17.449 . 31.336 . 3.256 -5.336 0.660 54 . 17457 HEM HMBA . HMBA . . H . . N 0 . . . . no no . . . . 2.753 . -16.442 . 32.711 . 4.794 -5.175 -0.222 55 . 17457 HEM HMBB . HMBB . . H . . N 0 . . . . no no . . . . 4.435 . -17.072 . 32.692 . 4.752 -4.948 1.543 56 . 17457 HEM HAB . HAB . . H . . N 0 . . . . no no . . . . 2.770 . -21.100 . 30.963 . 6.927 -1.863 1.011 57 . 17457 HEM HBB . HBB . . H . . N 0 . . . . no no . . . . 1.719 . -19.927 . 29.245 . 7.994 -3.600 -0.277 58 . 17457 HEM HBBA . HBBA . . H . . N 0 . . . . no no . . . . 1.308 . -18.526 . 30.414 . 6.360 -3.987 -1.102 59 . 17457 HEM HMC . HMC . . H . . N 0 . . . . no no . . . . 1.438 . -25.328 . 32.822 . 6.554 1.949 -0.639 60 . 17457 HEM HMCA . HMCA . . H . . N 0 . . . . no no . . . . -0.288 . -25.484 . 33.296 . 6.110 3.316 -1.689 61 . 17457 HEM HMCB . HMCB . . H . . N 0 . . . . no no . . . . 0.278 . -24.010 . 32.440 . 6.362 3.578 0.053 62 . 17457 HEM HAC . HAC . . H . . N 0 . . . . no no . . . . -0.583 . -25.916 . 36.975 . 3.303 5.694 0.042 63 . 17457 HEM HBC . HBC . . H . . N 0 . . . . no no . . . . 0.027 . -28.035 . 36.169 . 4.614 4.696 -2.523 64 . 17457 HEM HBCA . HBCA . . H . . N 0 . . . . no no . . . . 1.239 . -27.263 . 34.971 . 4.235 6.464 -2.043 65 . 17457 HEM HMD . HMD . . H . . N 0 . . . . no no . . . . 1.142 . -23.919 . 42.238 . -0.715 5.415 0.639 66 . 17457 HEM HMDA . HMDA . . H . . N 0 . . . . no no . . . . 0.006 . -24.304 . 40.902 . -2.394 5.185 0.094 67 . 17457 HEM HMDB . HMDB . . H . . N 0 . . . . no no . . . . 1.680 . -24.954 . 40.872 . -1.994 5.055 1.824 68 . 17457 HEM HAD . HAD . . H . . N 0 . . . . no no . . . . 2.081 . -22.206 . 43.011 . -4.052 1.687 1.738 69 . 17457 HEM HADA . HADA . . H . . N 0 . . . . no no . . . . 2.951 . -20.739 . 42.575 . -3.893 3.459 1.677 70 . 17457 HEM HBD . HBD . . H . . N 0 . . . . no no . . . . 0.775 . -19.642 . 41.839 . -4.262 3.408 -0.775 71 . 17457 HEM HBDA . HBDA . . H . . N 0 . . . . no no . . . . -0.116 . -21.147 . 42.297 . -4.421 1.636 -0.714 72 . 17457 HEM H2A . H2A . . H . . N 0 . . . . no no . . . . 6.201 . -16.682 . 43.632 . -7.082 -3.510 -2.254 73 . 17457 HEM H2D . H2D . . H . . N 0 . . . . no no . . . . -0.445 . -20.063 . 45.395 . -7.877 2.847 -0.512 74 . 17457 HEM HHA . HHA . . H . . N 0 . . . . no no . . . . 2.913 . -19.150 . 40.893 . -3.246 -0.188 0.567 75 . 17457 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 . 17457 HEM 2 . DOUB CHA C4D yes N 2 . 17457 HEM 3 . SING CHA HHA no N 3 . 17457 HEM 4 . SING CHB C4A yes N 4 . 17457 HEM 5 . DOUB CHB C1B yes N 5 . 17457 HEM 6 . SING CHB HHB no N 6 . 17457 HEM 7 . SING CHC C4B yes N 7 . 17457 HEM 8 . DOUB CHC C1C yes N 8 . 17457 HEM 9 . SING CHC HHC no N 9 . 17457 HEM 10 . DOUB CHD C4C yes N 10 . 17457 HEM 11 . SING CHD C1D yes N 11 . 17457 HEM 12 . SING CHD HHD no N 12 . 17457 HEM 13 . DOUB C1A C2A yes N 13 . 17457 HEM 14 . SING C1A NA yes N 14 . 17457 HEM 15 . SING C2A C3A yes N 15 . 17457 HEM 16 . SING C2A CAA no N 16 . 17457 HEM 17 . DOUB C3A C4A yes N 17 . 17457 HEM 18 . SING C3A CMA no N 18 . 17457 HEM 19 . SING C4A NA yes N 19 . 17457 HEM 20 . SING CMA HMA no N 20 . 17457 HEM 21 . SING CMA HMAA no N 21 . 17457 HEM 22 . SING CMA HMAB no N 22 . 17457 HEM 23 . SING CAA CBA no N 23 . 17457 HEM 24 . SING CAA HAA no N 24 . 17457 HEM 25 . SING CAA HAAA no N 25 . 17457 HEM 26 . SING CBA CGA no N 26 . 17457 HEM 27 . SING CBA HBA no N 27 . 17457 HEM 28 . SING CBA HBAA no N 28 . 17457 HEM 29 . DOUB CGA O1A no N 29 . 17457 HEM 30 . SING CGA O2A no N 30 . 17457 HEM 31 . SING C1B C2B no N 31 . 17457 HEM 32 . SING C1B NB yes N 32 . 17457 HEM 33 . DOUB C2B C3B yes N 33 . 17457 HEM 34 . SING C2B CMB yes N 34 . 17457 HEM 35 . SING C3B C4B no N 35 . 17457 HEM 36 . SING C3B CAB yes N 36 . 17457 HEM 37 . DOUB C4B NB no N 37 . 17457 HEM 38 . SING CMB HMB yes N 38 . 17457 HEM 39 . SING CMB HMBA no N 39 . 17457 HEM 40 . SING CMB HMBB no N 40 . 17457 HEM 41 . DOUB CAB CBB no N 41 . 17457 HEM 42 . SING CAB HAB no N 42 . 17457 HEM 43 . SING CBB HBB no N 43 . 17457 HEM 44 . SING CBB HBBA no N 44 . 17457 HEM 45 . SING C1C C2C no N 45 . 17457 HEM 46 . SING C1C NC yes N 46 . 17457 HEM 47 . DOUB C2C C3C yes N 47 . 17457 HEM 48 . SING C2C CMC yes N 48 . 17457 HEM 49 . SING C3C C4C no N 49 . 17457 HEM 50 . SING C3C CAC yes N 50 . 17457 HEM 51 . SING C4C NC no N 51 . 17457 HEM 52 . SING CMC HMC yes N 52 . 17457 HEM 53 . SING CMC HMCA no N 53 . 17457 HEM 54 . SING CMC HMCB no N 54 . 17457 HEM 55 . DOUB CAC CBC no N 55 . 17457 HEM 56 . SING CAC HAC no N 56 . 17457 HEM 57 . SING CBC HBC no N 57 . 17457 HEM 58 . SING CBC HBCA no N 58 . 17457 HEM 59 . SING C1D C2D no N 59 . 17457 HEM 60 . DOUB C1D ND yes N 60 . 17457 HEM 61 . DOUB C2D C3D yes N 61 . 17457 HEM 62 . SING C2D CMD yes N 62 . 17457 HEM 63 . SING C3D C4D no N 63 . 17457 HEM 64 . SING C3D CAD yes N 64 . 17457 HEM 65 . SING C4D ND no N 65 . 17457 HEM 66 . SING CMD HMD yes N 66 . 17457 HEM 67 . SING CMD HMDA no N 67 . 17457 HEM 68 . SING CMD HMDB no N 68 . 17457 HEM 69 . SING CAD CBD no N 69 . 17457 HEM 70 . SING CAD HAD no N 70 . 17457 HEM 71 . SING CAD HADA no N 71 . 17457 HEM 72 . SING CBD CGD no N 72 . 17457 HEM 73 . SING CBD HBD no N 73 . 17457 HEM 74 . SING CBD HBDA no N 74 . 17457 HEM 75 . DOUB CGD O1D no N 75 . 17457 HEM 76 . SING CGD O2D no N 76 . 17457 HEM 77 . SING O2A H2A no N 77 . 17457 HEM 78 . SING O2D H2D no N 78 . 17457 HEM 79 . SING FE NA no N 79 . 17457 HEM 80 . SING FE NB no N 80 . 17457 HEM 81 . SING FE NC no N 81 . 17457 HEM 82 . SING FE ND no N 82 . 17457 HEM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17457 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'ferricytochrome - HEM bound to protein' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _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 b5 [U-15N] . . 1 $b5 . . 2.4 . . mM . . . . 17457 1 2 phosphate 'natural abundance' . . . . . . 20 . . mM . . . . 17457 1 3 HEM 'natural abundance' . . 2 $HEM . . 2.4 . . mM . . . . 17457 1 4 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17457 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 17457 _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 7.0 . pH 17457 1 pressure 1 . atm 17457 1 temperature 301 . K 17457 1 stop_ save_ ############################ # Computer software used # ############################ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 17457 _Software.ID 1 _Software.Name FELIX _Software.Version 2.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 17457 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17457 1 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 17457 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _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 17457 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityPlus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17457 _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 Bruker AMX . 600 . . . 17457 1 2 spectrometer_2 Varian UnityPlus . 500 . . . 17457 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 17457 _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 '3D 1H-15N NOESY HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17457 1 stop_ save_ save_Chemical_rate_list _Chemical_rate_list.Sf_category chemical_rates _Chemical_rate_list.Sf_framecode Chemical_rate_list _Chemical_rate_list.Entry_ID 17457 _Chemical_rate_list.ID 1 _Chemical_rate_list.Sample_condition_list_ID 1 _Chemical_rate_list.Sample_condition_list_label $sample_conditions_1 _Chemical_rate_list.Details . _Chemical_rate_list.Text_data_format . _Chemical_rate_list.Text_data . loop_ _Chemical_rate_experiment.Experiment_ID _Chemical_rate_experiment.Experiment_name _Chemical_rate_experiment.Sample_ID _Chemical_rate_experiment.Sample_label _Chemical_rate_experiment.Sample_state _Chemical_rate_experiment.Entry_ID _Chemical_rate_experiment.Chemical_rate_list_ID 1 '3D 1H-15N NOESY HSQC' 1 $sample_1 isotropic 17457 1 stop_ loop_ _Chemical_rate_software.Software_ID _Chemical_rate_software.Software_label _Chemical_rate_software.Method_ID _Chemical_rate_software.Method_label _Chemical_rate_software.Entry_ID _Chemical_rate_software.Chemical_rate_list_ID 1 $Felix . . 17457 1 stop_ loop_ _Chemical_rate.ID _Chemical_rate.Assembly_ID _Chemical_rate.Assembly_atom_ID _Chemical_rate.Entity_assembly_ID _Chemical_rate.Entity_ID _Chemical_rate.Comp_index_ID _Chemical_rate.Seq_ID _Chemical_rate.Comp_ID _Chemical_rate.Atom_ID _Chemical_rate.Atom_type _Chemical_rate.Atom_isotope_number _Chemical_rate.Val_type _Chemical_rate.Val _Chemical_rate.Val_min _Chemical_rate.Val_max _Chemical_rate.Val_err _Chemical_rate.Val_units _Chemical_rate.Resonance_ID _Chemical_rate.Auth_entity_assembly_ID _Chemical_rate.Auth_seq_ID _Chemical_rate.Auth_comp_ID _Chemical_rate.Auth_atom_ID _Chemical_rate.Entry_ID _Chemical_rate.Chemical_rate_list_ID 1 1 . 1 1 . . . . . . 'exchange rate constant' . 0.01 0.1 . s-1 . . . . . 17457 1 stop_ save_