data_17123 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17123 _Entry.Title ; Comparison of the Structural and Dynamical Properties of Holo and Apo Bovine alpha-Lactalbumin by NMR Spectroscopy ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-08-11 _Entry.Accession_date 2010-08-11 _Entry.Last_release_date 2010-11-10 _Entry.Original_release_date 2010-11-10 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _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 Ramani Wijesinha-Bettoni . . . 17123 2 Christopher Dobson . M. . 17123 3 Christina Redfield . . . 17123 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID chemical_rates 1 17123 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'kinetic rates' 3 17123 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 . . 2010-11-10 2010-08-11 original author . 17123 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17123 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 11273708 _Citation.Full_citation . _Citation.Title 'Comparison of the Structural and Dynamical Properties of Holo and Apo Bovine alpha-Lactalbumin by NMR Spectroscopy' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 307 _Citation.Journal_issue 3 _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 885 _Citation.Page_last 898 _Citation.Year 2001 _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 Ramani Wijesinha-Bettoni . . . 17123 1 2 Christopher Dobson . M. . 17123 1 3 Christina Redfield . . . 17123 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17123 _Assembly.ID 1 _Assembly.Name 'alphaL/CA complex' _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 alphaL 1 $alphaL A . yes native no no . . . 17123 1 2 CA 2 $CA A . yes native no no . . . 17123 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_alphaL _Entity.Sf_category entity _Entity.Sf_framecode alphaL _Entity.Entry_ID 17123 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name alphaL _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 ; EQLTKCEVFRELKDLKGYGG VSLPEWVCTTFHTSGYDTQA IVQNNDSTEYGLFQINNKIW CKDDQNPHSSNICNISCDKF LDDDLTDDIMCVKKILDKVG INYWLAHKALCSEKLDQWLC EKL ; _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 123 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 no PDB 1F6R . "Crystal Structure Of Apo-Bovine Alpha-Lactalbumin" . . . . . 100.00 123 100.00 100.00 1.63e-83 . . . . 17123 1 2 no PDB 1F6S . "Crystal Structure Of Bovine Alpha-Lactalbumin" . . . . . 100.00 123 100.00 100.00 1.63e-83 . . . . 17123 1 3 no PDB 1HFZ . Alpha-Lactalbumin . . . . . 100.00 124 99.19 100.00 6.04e-83 . . . . 17123 1 4 no PDB 2G4N . "Anomalous Substructure Of Alpha-Lactalbumin" . . . . . 100.00 123 100.00 100.00 1.63e-83 . . . . 17123 1 5 no DBJ BAB18921 . "alpha lactalbumin [Bos taurus]" . . . . . 100.00 142 100.00 100.00 2.77e-84 . . . . 17123 1 6 no DBJ BAB18922 . "alpha lactalbumin [Bos taurus]" . . . . . 100.00 142 100.00 100.00 2.77e-84 . . . . 17123 1 7 no DBJ BAB18923 . "alpha lactalbumin [Bos taurus]" . . . . . 100.00 142 100.00 100.00 2.77e-84 . . . . 17123 1 8 no DBJ BAB18924 . "alpha lactalbumin [Bos taurus]" . . . . . 100.00 142 100.00 100.00 2.77e-84 . . . . 17123 1 9 no DBJ BAB18925 . "alpah lactalbumin [Bos taurus]" . . . . . 100.00 142 100.00 100.00 2.77e-84 . . . . 17123 1 10 no EMBL CAA29664 . "alpha-lactalbumin [Bos taurus]" . . . . . 100.00 142 99.19 99.19 1.01e-83 . . . . 17123 1 11 no EMBL CAA44927 . "alpha lactalbumin [Bos taurus]" . . . . . 100.00 123 99.19 99.19 5.30e-83 . . . . 17123 1 12 no GB AAA30367 . "alpha-lactalbumin precursor (EC 2.4.1.22) [Bos taurus]" . . . . . 100.00 142 100.00 100.00 2.77e-84 . . . . 17123 1 13 no GB AAA30615 . "alpha-lactalbumin precursor protein [Bos taurus]" . . . . . 100.00 142 100.00 100.00 2.77e-84 . . . . 17123 1 14 no GB AAF06793 . "alpha-lactalbumin [Bos grunniens]" . . . . . 100.00 142 99.19 100.00 1.49e-83 . . . . 17123 1 15 no GB AAF06794 . "alpha-lactalbumin [Bubalus bubalis]" . . . . . 100.00 142 99.19 99.19 3.94e-83 . . . . 17123 1 16 no GB AAF06795 . "alpha-lactalbumin [Cervus elaphus xanthopygus]" . . . . . 78.86 97 97.94 98.97 2.33e-61 . . . . 17123 1 17 no PRF 1314171A . "lactalbumin alpha" . . . . . 100.00 142 100.00 100.00 2.77e-84 . . . . 17123 1 18 no REF NP_001277865 . "alpha-lactalbumin precursor [Bubalus bubalis]" . . . . . 100.00 142 97.56 98.37 2.21e-82 . . . . 17123 1 19 no REF NP_776803 . "alpha-lactalbumin precursor [Bos taurus]" . . . . . 100.00 142 100.00 100.00 2.77e-84 . . . . 17123 1 20 no REF XP_005896427 . "PREDICTED: alpha-lactalbumin [Bos mutus]" . . . . . 100.00 142 100.00 100.00 2.77e-84 . . . . 17123 1 21 no REF XP_010856027 . "PREDICTED: alpha-lactalbumin [Bison bison bison]" . . . . . 100.00 142 100.00 100.00 2.77e-84 . . . . 17123 1 22 no SP P00711 . "RecName: Full=Alpha-lactalbumin; AltName: Full=Lactose synthase B protein; AltName: Allergen=Bos d 4; Flags: Precursor" . . . . . 100.00 142 100.00 100.00 2.77e-84 . . . . 17123 1 23 no SP Q9TSN6 . "RecName: Full=Alpha-lactalbumin; AltName: Full=Lactose synthase B protein; Flags: Precursor [Bubalus bubalis]" . . . . . 100.00 142 98.37 98.37 1.49e-82 . . . . 17123 1 24 no SP Q9TSR4 . "RecName: Full=Alpha-lactalbumin; AltName: Full=Lactose synthase B protein; Flags: Precursor" . . . . . 100.00 142 99.19 100.00 1.49e-83 . . . . 17123 1 25 no TPG DAA29895 . "TPA: alpha-lactalbumin precursor [Bos taurus]" . . . . . 100.00 142 100.00 100.00 2.77e-84 . . . . 17123 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 . GLU . 17123 1 2 . GLN . 17123 1 3 . LEU . 17123 1 4 . THR . 17123 1 5 . LYS . 17123 1 6 . CYS . 17123 1 7 . GLU . 17123 1 8 . VAL . 17123 1 9 . PHE . 17123 1 10 . ARG . 17123 1 11 . GLU . 17123 1 12 . LEU . 17123 1 13 . LYS . 17123 1 14 . ASP . 17123 1 15 . LEU . 17123 1 16 . LYS . 17123 1 17 . GLY . 17123 1 18 . TYR . 17123 1 19 . GLY . 17123 1 20 . GLY . 17123 1 21 . VAL . 17123 1 22 . SER . 17123 1 23 . LEU . 17123 1 24 . PRO . 17123 1 25 . GLU . 17123 1 26 . TRP . 17123 1 27 . VAL . 17123 1 28 . CYS . 17123 1 29 . THR . 17123 1 30 . THR . 17123 1 31 . PHE . 17123 1 32 . HIS . 17123 1 33 . THR . 17123 1 34 . SER . 17123 1 35 . GLY . 17123 1 36 . TYR . 17123 1 37 . ASP . 17123 1 38 . THR . 17123 1 39 . GLN . 17123 1 40 . ALA . 17123 1 41 . ILE . 17123 1 42 . VAL . 17123 1 43 . GLN . 17123 1 44 . ASN . 17123 1 45 . ASN . 17123 1 46 . ASP . 17123 1 47 . SER . 17123 1 48 . THR . 17123 1 49 . GLU . 17123 1 50 . TYR . 17123 1 51 . GLY . 17123 1 52 . LEU . 17123 1 53 . PHE . 17123 1 54 . GLN . 17123 1 55 . ILE . 17123 1 56 . ASN . 17123 1 57 . ASN . 17123 1 58 . LYS . 17123 1 59 . ILE . 17123 1 60 . TRP . 17123 1 61 . CYS . 17123 1 62 . LYS . 17123 1 63 . ASP . 17123 1 64 . ASP . 17123 1 65 . GLN . 17123 1 66 . ASN . 17123 1 67 . PRO . 17123 1 68 . HIS . 17123 1 69 . SER . 17123 1 70 . SER . 17123 1 71 . ASN . 17123 1 72 . ILE . 17123 1 73 . CYS . 17123 1 74 . ASN . 17123 1 75 . ILE . 17123 1 76 . SER . 17123 1 77 . CYS . 17123 1 78 . ASP . 17123 1 79 . LYS . 17123 1 80 . PHE . 17123 1 81 . LEU . 17123 1 82 . ASP . 17123 1 83 . ASP . 17123 1 84 . ASP . 17123 1 85 . LEU . 17123 1 86 . THR . 17123 1 87 . ASP . 17123 1 88 . ASP . 17123 1 89 . ILE . 17123 1 90 . MET . 17123 1 91 . CYS . 17123 1 92 . VAL . 17123 1 93 . LYS . 17123 1 94 . LYS . 17123 1 95 . ILE . 17123 1 96 . LEU . 17123 1 97 . ASP . 17123 1 98 . LYS . 17123 1 99 . VAL . 17123 1 100 . GLY . 17123 1 101 . ILE . 17123 1 102 . ASN . 17123 1 103 . TYR . 17123 1 104 . TRP . 17123 1 105 . LEU . 17123 1 106 . ALA . 17123 1 107 . HIS . 17123 1 108 . LYS . 17123 1 109 . ALA . 17123 1 110 . LEU . 17123 1 111 . CYS . 17123 1 112 . SER . 17123 1 113 . GLU . 17123 1 114 . LYS . 17123 1 115 . LEU . 17123 1 116 . ASP . 17123 1 117 . GLN . 17123 1 118 . TRP . 17123 1 119 . LEU . 17123 1 120 . CYS . 17123 1 121 . GLU . 17123 1 122 . LYS . 17123 1 123 . LEU . 17123 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 . GLU 1 1 17123 1 . GLN 2 2 17123 1 . LEU 3 3 17123 1 . THR 4 4 17123 1 . LYS 5 5 17123 1 . CYS 6 6 17123 1 . GLU 7 7 17123 1 . VAL 8 8 17123 1 . PHE 9 9 17123 1 . ARG 10 10 17123 1 . GLU 11 11 17123 1 . LEU 12 12 17123 1 . LYS 13 13 17123 1 . ASP 14 14 17123 1 . LEU 15 15 17123 1 . LYS 16 16 17123 1 . GLY 17 17 17123 1 . TYR 18 18 17123 1 . GLY 19 19 17123 1 . GLY 20 20 17123 1 . VAL 21 21 17123 1 . SER 22 22 17123 1 . LEU 23 23 17123 1 . PRO 24 24 17123 1 . GLU 25 25 17123 1 . TRP 26 26 17123 1 . VAL 27 27 17123 1 . CYS 28 28 17123 1 . THR 29 29 17123 1 . THR 30 30 17123 1 . PHE 31 31 17123 1 . HIS 32 32 17123 1 . THR 33 33 17123 1 . SER 34 34 17123 1 . GLY 35 35 17123 1 . TYR 36 36 17123 1 . ASP 37 37 17123 1 . THR 38 38 17123 1 . GLN 39 39 17123 1 . ALA 40 40 17123 1 . ILE 41 41 17123 1 . VAL 42 42 17123 1 . GLN 43 43 17123 1 . ASN 44 44 17123 1 . ASN 45 45 17123 1 . ASP 46 46 17123 1 . SER 47 47 17123 1 . THR 48 48 17123 1 . GLU 49 49 17123 1 . TYR 50 50 17123 1 . GLY 51 51 17123 1 . LEU 52 52 17123 1 . PHE 53 53 17123 1 . GLN 54 54 17123 1 . ILE 55 55 17123 1 . ASN 56 56 17123 1 . ASN 57 57 17123 1 . LYS 58 58 17123 1 . ILE 59 59 17123 1 . TRP 60 60 17123 1 . CYS 61 61 17123 1 . LYS 62 62 17123 1 . ASP 63 63 17123 1 . ASP 64 64 17123 1 . GLN 65 65 17123 1 . ASN 66 66 17123 1 . PRO 67 67 17123 1 . HIS 68 68 17123 1 . SER 69 69 17123 1 . SER 70 70 17123 1 . ASN 71 71 17123 1 . ILE 72 72 17123 1 . CYS 73 73 17123 1 . ASN 74 74 17123 1 . ILE 75 75 17123 1 . SER 76 76 17123 1 . CYS 77 77 17123 1 . ASP 78 78 17123 1 . LYS 79 79 17123 1 . PHE 80 80 17123 1 . LEU 81 81 17123 1 . ASP 82 82 17123 1 . ASP 83 83 17123 1 . ASP 84 84 17123 1 . LEU 85 85 17123 1 . THR 86 86 17123 1 . ASP 87 87 17123 1 . ASP 88 88 17123 1 . ILE 89 89 17123 1 . MET 90 90 17123 1 . CYS 91 91 17123 1 . VAL 92 92 17123 1 . LYS 93 93 17123 1 . LYS 94 94 17123 1 . ILE 95 95 17123 1 . LEU 96 96 17123 1 . ASP 97 97 17123 1 . LYS 98 98 17123 1 . VAL 99 99 17123 1 . GLY 100 100 17123 1 . ILE 101 101 17123 1 . ASN 102 102 17123 1 . TYR 103 103 17123 1 . TRP 104 104 17123 1 . LEU 105 105 17123 1 . ALA 106 106 17123 1 . HIS 107 107 17123 1 . LYS 108 108 17123 1 . ALA 109 109 17123 1 . LEU 110 110 17123 1 . CYS 111 111 17123 1 . SER 112 112 17123 1 . GLU 113 113 17123 1 . LYS 114 114 17123 1 . LEU 115 115 17123 1 . ASP 116 116 17123 1 . GLN 117 117 17123 1 . TRP 118 118 17123 1 . LEU 119 119 17123 1 . CYS 120 120 17123 1 . GLU 121 121 17123 1 . LYS 122 122 17123 1 . LEU 123 123 17123 1 stop_ save_ save_CA _Entity.Sf_category entity _Entity.Sf_framecode CA _Entity.Entry_ID 17123 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name CA _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 CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _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 . CA . 17123 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 17123 _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 $alphaL . 9913 organism . 'Bos taurus' cattle . . Eukaryota Metazoa Bos taurus . . . . . . . . . . . . . . . . . . . . . 17123 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 17123 _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 $alphaL . 'obtained from a vendor' . . . . . . . . . . . . . . . . . . . . . . . . . . Sigma . . 17123 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 17123 _Chem_comp.ID CA _Chem_comp.Provenance . _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CA _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 CA _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 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _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 no _Chem_comp.Model_coordinates_db_code . _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 Fri Dec 9 12:58:18 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 BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 17123 CA [Ca++] SMILES CACTVS 3.341 17123 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 17123 CA [Ca+2] SMILES ACDLabs 10.04 17123 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 17123 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17123 CA InChI=1S/Ca/q+2 InChI InChI 1.03 17123 CA 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 calcium 'SYSTEMATIC NAME' ACDLabs 10.04 17123 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17123 CA 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 CA . CA . . CA . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 17123 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17123 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% H2O' _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 alphaL 'natural abundance' . . 1 $alphaL . . 1.4 . . mM . . . . 17123 1 2 'sodium phosphate buffer' 'natural abundance' . . . . . . 15 . . mM . . . . 17123 1 3 EDTA 'natural abundance' . . . . . . 25 . . mM . . . . 17123 1 4 'sodium chloride' 'natural abundance' . . . . . . 0.5 . . mM . . . . 17123 1 5 'deuterated imidazole buffer' 'natural abundance' . . . . . . 100 . . mM . . . . 17123 1 6 CaCl2 'natural abundance' . . 2 $CA . . 2.8 . . mM . . . . 17123 1 7 H2O 'natural abundance' . . . . . . 100 . . % . . . . 17123 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 17123 _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 7.2 . pH 17123 1 pressure ambient . atm 17123 1 temperature 293 . K 17123 1 stop_ save_ ############################ # Computer software used # ############################ save_TOTAL _Software.Sf_category software _Software.Sf_framecode TOTAL _Software.Entry_ID 17123 _Software.ID 1 _Software.Name TOTAL _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID '(http:// www.shef.ac.uk/ nmr/resources.html' . . 17123 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'ring current calculation' 17123 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 17123 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer 'Home Built' _NMR_spectrometer.Model na _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 17123 _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 'Home Built' na . 500 . . . 17123 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 17123 _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 '1D 1H Real Time NMR' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17123 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 17123 _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 '1D 1H Real Time NMR' 1 $sample_1 isotropic 17123 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 $TOTAL . . 17123 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 8 8 VAL . . . kholo 0.30 . . . s-1 . . . . . 17123 1 2 1 . 1 1 8 8 VAL . . . kapo 0.36 . . . s-1 . . . . . 17123 1 3 1 . 1 1 . . . . . . kave 0.37 . . 0.04 s-1 . . . . . 17123 1 stop_ save_