data_16458 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16458 _Entry.Title ; NMR-based modeling and binding studies of a ternary complex between chicken liver bile acid binding protein and bile acids ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-08-19 _Entry.Accession_date 2009-08-19 _Entry.Last_release_date 2010-03-08 _Entry.Original_release_date 2010-03-08 _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 Simona Tomaselli . . . 16458 2 Laura Ragona . . . 16458 3 Lucia Zetta . . . 16458 4 Michael Assfalg . . . 16458 5 Pasquale Ferranti . . . 16458 6 Renato Longhi . . . 16458 7 Alexandre Bonvin . M.J.J. . 16458 8 Henriette Molinari . . . 16458 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID binding_constants 1 16458 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'binding constants' 1 16458 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 . . 2010-03-08 2009-08-19 original author . 16458 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16458 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17607743 _Citation.Full_citation . _Citation.Title 'NMR-based modeling and binding studies of a ternary complex between chicken liver bile acid binding protein and bile acids' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Proteins _Citation.Journal_name_full . _Citation.Journal_volume 69 _Citation.Journal_issue 1 _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 177 _Citation.Page_last 191 _Citation.Year 2007 _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 Simona Tomaselli . . . 16458 1 2 Laura Ragona . . . 16458 1 3 Lucia Zetta . . . 16458 1 4 Michael Assfalg . . . 16458 1 5 Pasquale Ferranti . . . 16458 1 6 Renato Longhi . . . 16458 1 7 Alexandre Bonvin . M.J.J. . 16458 1 8 Henriette Molinari . . . 16458 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16458 _Assembly.ID 1 _Assembly.Name 'cL-BABP GCDA 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 cL-BABP 1 $cL-BABP A . yes native no no . . . 16458 1 2 GCDA 2 $CHO B . yes native no no . . . 16458 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cL-BABP _Entity.Sf_category entity _Entity.Sf_framecode cL-BABP _Entity.Entry_ID 16458 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name cL-BABP _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 ; AFSGTWQVYAQENYEEFLKA LALPEDLIKMARDIKPIVEI QQKGDDFVVTSKTPRQTVTN SFTLGKEADITTMDGKKLKC TVHLANGKLVTKSEKFSHEQ EVKGNEMVETITFGGVTLIR RSKRV ; _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 125 _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 'chicken liver bile acid binding protein' _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 BMRB 15084 . cl-BABP . . . . . 100.00 125 100.00 100.00 1.94e-85 . . . . 16458 1 2 no BMRB 15854 . Gd(III)-chelate . . . . . 100.00 125 100.00 100.00 1.94e-85 . . . . 16458 1 3 no BMRB 16309 . holo_T91C . . . . . 100.00 125 99.20 99.20 1.18e-84 . . . . 16458 1 4 no BMRB 16310 . cL-BABP_T91C . . . . . 100.00 125 99.20 99.20 1.18e-84 . . . . 16458 1 5 no BMRB 17767 . cl_BABP . . . . . 100.00 125 99.20 99.20 1.18e-84 . . . . 16458 1 6 no PDB 1MVG . "Nmr Solution Structure Of Chicken Liver Basic Fatty Acid Binding Protein (Lb-Fabp)" . . . . . 100.00 125 100.00 100.00 1.94e-85 . . . . 16458 1 7 no PDB 1TVQ . "Crystal Structure Of Apo Chicken Liver Basic Fatty Acid Binding Protein (Or Bile Acid Binding Protein)" . . . . . 100.00 125 100.00 100.00 1.94e-85 . . . . 16458 1 8 no PDB 1TW4 . "Crystal Structure Of Chicken Liver Basic Fatty Acid Binding Protein (Bile Acid Binding Protein) Complexed With Cholic Acid" . . . . . 100.00 125 100.00 100.00 1.94e-85 . . . . 16458 1 9 no PDB 1ZRY . "Nmr Structural Analysis Of Apo Chicken Liver Bile Acid Binding Protein" . . . . . 100.00 125 100.00 100.00 1.94e-85 . . . . 16458 1 10 no PDB 2JN3 . "Nmr Structure Of Cl-Babp Complexed To Chenodeoxycholic Acid" . . . . . 100.00 125 100.00 100.00 1.94e-85 . . . . 16458 1 11 no PDB 2K62 . "Nmr Solution Structure Of The Supramolecular Adduct Between A Liver Cytosolic Bile Acid Binding Protein And A Bile Acid-Based G" . . . . . 100.00 125 100.00 100.00 1.94e-85 . . . . 16458 1 12 no PDB 2LFO . "Nmr Structure Of Cl-BabpSS COMPLEXED WITH GLYCOCHENODEOXYCHOLIC AND Glycocholic Acids" . . . . . 100.00 125 99.20 99.20 1.18e-84 . . . . 16458 1 13 no GB AAK58094 . "liver basic fatty acid binding protein [Gallus gallus]" . . . . . 100.00 126 99.20 99.20 1.03e-84 . . . . 16458 1 14 no GB ADE59142 . "liver basic fatty acid binding protein [synthetic construct]" . . . . . 100.00 135 99.20 99.20 1.22e-84 . . . . 16458 1 15 no GB ADE59143 . "liver basic fatty acid binding protein [synthetic construct]" . . . . . 100.00 135 100.00 100.00 1.84e-85 . . . . 16458 1 16 no GB ADE59144 . "liver basic fatty acid binding protein [synthetic construct]" . . . . . 100.00 135 100.00 100.00 1.84e-85 . . . . 16458 1 17 no GB ADE59145 . "liver basic fatty acid binding protein [synthetic construct]" . . . . . 100.00 135 100.00 100.00 1.84e-85 . . . . 16458 1 18 no PRF 2106165A . "fatty acid-binding protein [Gallus gallus]" . . . . . 100.00 125 100.00 100.00 1.94e-85 . . . . 16458 1 19 no REF NP_989965 . "fatty acid-binding protein, liver [Gallus gallus]" . . . . . 100.00 126 99.20 99.20 1.03e-84 . . . . 16458 1 20 no SP P80226 . "RecName: Full=Fatty acid-binding protein, liver; AltName: Full=Fatty acid-binding protein 1; AltName: Full=Liver basic FABP; Sh" . . . . . 100.00 126 100.00 100.00 1.42e-85 . . . . 16458 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 . 16458 1 2 . PHE . 16458 1 3 . SER . 16458 1 4 . GLY . 16458 1 5 . THR . 16458 1 6 . TRP . 16458 1 7 . GLN . 16458 1 8 . VAL . 16458 1 9 . TYR . 16458 1 10 . ALA . 16458 1 11 . GLN . 16458 1 12 . GLU . 16458 1 13 . ASN . 16458 1 14 . TYR . 16458 1 15 . GLU . 16458 1 16 . GLU . 16458 1 17 . PHE . 16458 1 18 . LEU . 16458 1 19 . LYS . 16458 1 20 . ALA . 16458 1 21 . LEU . 16458 1 22 . ALA . 16458 1 23 . LEU . 16458 1 24 . PRO . 16458 1 25 . GLU . 16458 1 26 . ASP . 16458 1 27 . LEU . 16458 1 28 . ILE . 16458 1 29 . LYS . 16458 1 30 . MET . 16458 1 31 . ALA . 16458 1 32 . ARG . 16458 1 33 . ASP . 16458 1 34 . ILE . 16458 1 35 . LYS . 16458 1 36 . PRO . 16458 1 37 . ILE . 16458 1 38 . VAL . 16458 1 39 . GLU . 16458 1 40 . ILE . 16458 1 41 . GLN . 16458 1 42 . GLN . 16458 1 43 . LYS . 16458 1 44 . GLY . 16458 1 45 . ASP . 16458 1 46 . ASP . 16458 1 47 . PHE . 16458 1 48 . VAL . 16458 1 49 . VAL . 16458 1 50 . THR . 16458 1 51 . SER . 16458 1 52 . LYS . 16458 1 53 . THR . 16458 1 54 . PRO . 16458 1 55 . ARG . 16458 1 56 . GLN . 16458 1 57 . THR . 16458 1 58 . VAL . 16458 1 59 . THR . 16458 1 60 . ASN . 16458 1 61 . SER . 16458 1 62 . PHE . 16458 1 63 . THR . 16458 1 64 . LEU . 16458 1 65 . GLY . 16458 1 66 . LYS . 16458 1 67 . GLU . 16458 1 68 . ALA . 16458 1 69 . ASP . 16458 1 70 . ILE . 16458 1 71 . THR . 16458 1 72 . THR . 16458 1 73 . MET . 16458 1 74 . ASP . 16458 1 75 . GLY . 16458 1 76 . LYS . 16458 1 77 . LYS . 16458 1 78 . LEU . 16458 1 79 . LYS . 16458 1 80 . CYS . 16458 1 81 . THR . 16458 1 82 . VAL . 16458 1 83 . HIS . 16458 1 84 . LEU . 16458 1 85 . ALA . 16458 1 86 . ASN . 16458 1 87 . GLY . 16458 1 88 . LYS . 16458 1 89 . LEU . 16458 1 90 . VAL . 16458 1 91 . THR . 16458 1 92 . LYS . 16458 1 93 . SER . 16458 1 94 . GLU . 16458 1 95 . LYS . 16458 1 96 . PHE . 16458 1 97 . SER . 16458 1 98 . HIS . 16458 1 99 . GLU . 16458 1 100 . GLN . 16458 1 101 . GLU . 16458 1 102 . VAL . 16458 1 103 . LYS . 16458 1 104 . GLY . 16458 1 105 . ASN . 16458 1 106 . GLU . 16458 1 107 . MET . 16458 1 108 . VAL . 16458 1 109 . GLU . 16458 1 110 . THR . 16458 1 111 . ILE . 16458 1 112 . THR . 16458 1 113 . PHE . 16458 1 114 . GLY . 16458 1 115 . GLY . 16458 1 116 . VAL . 16458 1 117 . THR . 16458 1 118 . LEU . 16458 1 119 . ILE . 16458 1 120 . ARG . 16458 1 121 . ARG . 16458 1 122 . SER . 16458 1 123 . LYS . 16458 1 124 . ARG . 16458 1 125 . VAL . 16458 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 16458 1 . PHE 2 2 16458 1 . SER 3 3 16458 1 . GLY 4 4 16458 1 . THR 5 5 16458 1 . TRP 6 6 16458 1 . GLN 7 7 16458 1 . VAL 8 8 16458 1 . TYR 9 9 16458 1 . ALA 10 10 16458 1 . GLN 11 11 16458 1 . GLU 12 12 16458 1 . ASN 13 13 16458 1 . TYR 14 14 16458 1 . GLU 15 15 16458 1 . GLU 16 16 16458 1 . PHE 17 17 16458 1 . LEU 18 18 16458 1 . LYS 19 19 16458 1 . ALA 20 20 16458 1 . LEU 21 21 16458 1 . ALA 22 22 16458 1 . LEU 23 23 16458 1 . PRO 24 24 16458 1 . GLU 25 25 16458 1 . ASP 26 26 16458 1 . LEU 27 27 16458 1 . ILE 28 28 16458 1 . LYS 29 29 16458 1 . MET 30 30 16458 1 . ALA 31 31 16458 1 . ARG 32 32 16458 1 . ASP 33 33 16458 1 . ILE 34 34 16458 1 . LYS 35 35 16458 1 . PRO 36 36 16458 1 . ILE 37 37 16458 1 . VAL 38 38 16458 1 . GLU 39 39 16458 1 . ILE 40 40 16458 1 . GLN 41 41 16458 1 . GLN 42 42 16458 1 . LYS 43 43 16458 1 . GLY 44 44 16458 1 . ASP 45 45 16458 1 . ASP 46 46 16458 1 . PHE 47 47 16458 1 . VAL 48 48 16458 1 . VAL 49 49 16458 1 . THR 50 50 16458 1 . SER 51 51 16458 1 . LYS 52 52 16458 1 . THR 53 53 16458 1 . PRO 54 54 16458 1 . ARG 55 55 16458 1 . GLN 56 56 16458 1 . THR 57 57 16458 1 . VAL 58 58 16458 1 . THR 59 59 16458 1 . ASN 60 60 16458 1 . SER 61 61 16458 1 . PHE 62 62 16458 1 . THR 63 63 16458 1 . LEU 64 64 16458 1 . GLY 65 65 16458 1 . LYS 66 66 16458 1 . GLU 67 67 16458 1 . ALA 68 68 16458 1 . ASP 69 69 16458 1 . ILE 70 70 16458 1 . THR 71 71 16458 1 . THR 72 72 16458 1 . MET 73 73 16458 1 . ASP 74 74 16458 1 . GLY 75 75 16458 1 . LYS 76 76 16458 1 . LYS 77 77 16458 1 . LEU 78 78 16458 1 . LYS 79 79 16458 1 . CYS 80 80 16458 1 . THR 81 81 16458 1 . VAL 82 82 16458 1 . HIS 83 83 16458 1 . LEU 84 84 16458 1 . ALA 85 85 16458 1 . ASN 86 86 16458 1 . GLY 87 87 16458 1 . LYS 88 88 16458 1 . LEU 89 89 16458 1 . VAL 90 90 16458 1 . THR 91 91 16458 1 . LYS 92 92 16458 1 . SER 93 93 16458 1 . GLU 94 94 16458 1 . LYS 95 95 16458 1 . PHE 96 96 16458 1 . SER 97 97 16458 1 . HIS 98 98 16458 1 . GLU 99 99 16458 1 . GLN 100 100 16458 1 . GLU 101 101 16458 1 . VAL 102 102 16458 1 . LYS 103 103 16458 1 . GLY 104 104 16458 1 . ASN 105 105 16458 1 . GLU 106 106 16458 1 . MET 107 107 16458 1 . VAL 108 108 16458 1 . GLU 109 109 16458 1 . THR 110 110 16458 1 . ILE 111 111 16458 1 . THR 112 112 16458 1 . PHE 113 113 16458 1 . GLY 114 114 16458 1 . GLY 115 115 16458 1 . VAL 116 116 16458 1 . THR 117 117 16458 1 . LEU 118 118 16458 1 . ILE 119 119 16458 1 . ARG 120 120 16458 1 . ARG 121 121 16458 1 . SER 122 122 16458 1 . LYS 123 123 16458 1 . ARG 124 124 16458 1 . VAL 125 125 16458 1 stop_ save_ save_CHO _Entity.Sf_category entity _Entity.Sf_framecode CHO _Entity.Entry_ID 16458 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name CHO _Entity.Type 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 CHO _Entity.Nonpolymer_comp_label $chem_comp_CHO _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 . CHO . 16458 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 16458 _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 $cL-BABP . 562 organism . 'Escherichia coli' 'E. coli' . . Eubacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 16458 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 16458 _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 $cL-BABP . 'purified from the natural source' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . . . . . . . . 16458 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CHO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CHO _Chem_comp.Entry_ID 16458 _Chem_comp.ID CHO _Chem_comp.Provenance . _Chem_comp.Name 'GLYCOCHENODEOXYCHOLIC ACID' _Chem_comp.Type D-SACCHARIDE _Chem_comp.BMRB_code . _Chem_comp.PDB_code CHO _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 CHO _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 no _Chem_comp.Formula 'C26 H43 N O5' _Chem_comp.Formula_weight 449.623 _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 yes _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1FMC _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 Thu Nov 10 14:55:57 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 CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C SMILES 'OpenEye OEToolkits' 1.5.0 16458 CHO C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16458 CHO C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C SMILES_CANONICAL CACTVS 3.341 16458 CHO C[CH](CCC(=O)NCC(O)=O)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]12C SMILES CACTVS 3.341 16458 CHO GHCZAUBVMUEKKP-GYPHWSFCSA-N InChIKey InChI 1.03 16458 CHO InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1 InChI InChI 1.03 16458 CHO O=C(O)CNC(=O)CCC(C4C3(C(C1C(C2(C(CC1O)CC(O)CC2)C)CC3)CC4)C)C SMILES ACDLabs 10.04 16458 CHO 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 '2-[[(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16458 CHO N-[(3alpha,5beta,7beta,8alpha)-3,7-dihydroxy-24-oxocholan-24-yl]glycine 'SYSTEMATIC NAME' ACDLabs 10.04 16458 CHO 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 C1 . C1 . . C . . N 0 . . . . no no . . . . 45.572 . 29.682 . 1.925 . -0.191 -6.745 1.556 1 . 16458 CHO C2 . C2 . . C . . N 0 . . . . no no . . . . 44.611 . 29.347 . 0.787 . 0.299 -6.476 2.974 2 . 16458 CHO C3 . C3 . . C . . R 0 . . . . no no . . . . 43.218 . 28.976 . 1.313 . -0.822 -5.920 3.842 3 . 16458 CHO O3 . O3 . . O . . N 0 . . . . no no . . . . 42.294 . 28.634 . 0.260 . -0.289 -5.600 5.122 4 . 16458 CHO C4 . C4 . . C . . N 0 . . . . no no . . . . 43.311 . 27.833 . 2.321 . -1.444 -4.673 3.218 5 . 16458 CHO C5 . C5 . . C . . S 0 . . . . no no . . . . 44.321 . 28.093 . 3.461 . -1.924 -4.917 1.773 6 . 16458 CHO C6 . C6 . . C . . N 0 . . . . no no . . . . 44.397 . 26.864 . 4.348 . -2.537 -3.637 1.193 7 . 16458 CHO C7 . C7 . . C . . N 0 . . . . no no . . . . 45.158 . 25.735 . 3.705 . -1.507 -2.556 0.864 8 . 16458 CHO O7 . O7 . . O . . N 0 . . . . no no . . . . 44.644 . 24.652 . 3.366 . -2.195 -1.496 0.200 9 . 16458 CHO C8 . C8 . . C . . S 0 . . . . no no . . . . 46.589 . 26.126 . 3.406 . -0.372 -3.082 -0.037 10 . 16458 CHO C9 . C9 . . C . . S 0 . . . . no no . . . . 46.550 . 27.289 . 2.381 . 0.268 -4.382 0.561 11 . 16458 CHO C10 . C10 . . C . . S 0 . . . . no no . . . . 45.759 . 28.547 . 2.963 . -0.803 -5.499 0.851 12 . 16458 CHO C11 . C11 . . C . . N 0 . . . . no no . . . . 47.942 . 27.608 . 1.869 . 1.477 -4.873 -0.280 13 . 16458 CHO C12 . C12 . . C . . N 0 . . . . no no . . . . 48.753 . 26.384 . 1.389 . 2.513 -3.773 -0.561 14 . 16458 CHO C13 . C13 . . C . . R 0 . . . . no no . . . . 48.865 . 25.301 . 2.452 . 1.865 -2.532 -1.188 15 . 16458 CHO C14 . C14 . . C . . S 0 . . . . no no . . . . 47.423 . 24.951 . 2.851 . 0.749 -2.042 -0.236 16 . 16458 CHO C15 . C15 . . C . . N 0 . . . . no no . . . . 47.597 . 23.711 . 3.694 . 0.417 -0.651 -0.775 17 . 16458 CHO C16 . C16 . . C . . N 0 . . . . no no . . . . 48.572 . 22.904 . 2.839 . 1.764 -0.104 -1.282 18 . 16458 CHO C17 . C17 . . C . . R 0 . . . . no no . . . . 49.334 . 23.897 . 1.940 . 2.768 -1.274 -1.190 19 . 16458 CHO C18 . C18 . . C . . N 0 . . . . no no . . . . 49.744 . 25.757 . 3.662 . 1.372 -2.867 -2.618 20 . 16458 CHO C19 . C19 . . C . . N 0 . . . . no no . . . . 46.581 . 29.192 . 4.080 . -1.435 -6.016 -0.467 21 . 16458 CHO C20 . C20 . . C . . R 0 . . . . no no . . . . 50.840 . 23.546 . 1.832 . 3.849 -1.211 -2.260 22 . 16458 CHO C21 . C21 . . C . . N 0 . . . . no no . . . . 51.632 . 24.521 . 0.931 . 4.768 -2.433 -2.148 23 . 16458 CHO C22 . C22 . . C . . N 0 . . . . no no . . . . 50.971 . 22.132 . 1.331 . 4.695 0.075 -2.178 24 . 16458 CHO C23 . C23 . . C . . N 0 . . . . no no . . . . 52.376 . 21.602 . 1.345 . 5.743 0.183 -3.286 25 . 16458 CHO C24 . C24 . . C . . N 0 . . . . no no . . . . 52.496 . 20.218 . 0.661 . 6.517 1.489 -3.226 26 . 16458 CHO O24 . O24 . . O . . N 0 . . . . no no . . . . 51.642 . 19.366 . 0.886 . 6.318 2.351 -2.374 27 . 16458 CHO N25 . N25 . . N . . N 0 . . . . no no . . . . 53.453 . 20.014 . -0.096 . 7.462 1.568 -4.239 28 . 16458 CHO C26 . C26 . . C . . N 0 . . . . no no . . . . . . . . . . 8.342 2.701 -4.412 29 . 16458 CHO C27 . C27 . . C . . N 0 . . . . no no . . . . . . . . . . 9.592 2.460 -3.623 30 . 16458 CHO OT1 . OT1 . . O . . N 0 . . . . no no . . . . . . . . . . 9.851 1.470 -2.956 31 . 16458 CHO OT2 . OT2 . . O . . N 0 . . . . no no . . . . . . . . . . 10.431 3.522 -3.749 32 . 16458 CHO H11 . H11 . . H . . N 0 . . . . no no . . . . 46.555 . 29.899 . 1.483 . 0.622 -7.176 0.962 33 . 16458 CHO H12 . H12 . . H . . N 0 . . . . no no . . . . 45.136 . 30.535 . 2.465 . -0.958 -7.532 1.608 34 . 16458 CHO H21 . H21 . . H . . N 0 . . . . no no . . . . 44.519 . 30.226 . 0.132 . 0.675 -7.405 3.418 35 . 16458 CHO H22 . H22 . . H . . N 0 . . . . no no . . . . 45.014 . 28.483 . 0.239 . 1.155 -5.791 2.969 36 . 16458 CHO H3 . H3 . . H . . N 0 . . . . no no . . . . 42.822 . 29.874 . 1.811 . -1.594 -6.684 3.988 37 . 16458 CHO HO3 . HO3 . . H . . N 0 . . . . no no . . . . 41.418 . 28.559 . 0.619 . 0.217 -4.779 5.015 38 . 16458 CHO H41 . H41 . . H . . N 0 . . . . no no . . . . 42.317 . 27.692 . 2.771 . -0.723 -3.849 3.270 39 . 16458 CHO H42 . H42 . . H . . N 0 . . . . no no . . . . 43.661 . 26.945 . 1.774 . -2.288 -4.350 3.841 40 . 16458 CHO H5 . H5 . . H . . N 0 . . . . no no . . . . 43.947 . 28.951 . 4.039 . -2.732 -5.661 1.832 41 . 16458 CHO H61 . H61 . . H . . N 0 . . . . no no . . . . 44.907 . 27.140 . 5.283 . -3.098 -3.883 0.282 42 . 16458 CHO H62 . H62 . . H . . N 0 . . . . no no . . . . 43.369 . 26.516 . 4.529 . -3.288 -3.226 1.881 43 . 16458 CHO H7 . H7 . . H . . N 0 . . . . no no . . . . 44.952 . 24.702 . 4.022 . -1.093 -2.138 1.788 44 . 16458 CHO HO7 . HO7 . . H . . N 0 . . . . no no . . . . 44.513 . 24.644 . 2.425 . -1.808 -1.431 -0.686 45 . 16458 CHO H8 . H8 . . H . . N 0 . . . . no no . . . . 47.079 . 26.432 . 4.342 . -0.800 -3.312 -1.022 46 . 16458 CHO H9 . H9 . . H . . N 0 . . . . no no . . . . 45.976 . 26.970 . 1.498 . 0.699 -4.086 1.527 47 . 16458 CHO H111 . H111 . . H . . N 0 . . . . no no . . . . 47.836 . 28.295 . 1.016 . 1.121 -5.284 -1.232 48 . 16458 CHO H112 . H112 . . H . . N 0 . . . . no no . . . . 48.496 . 28.037 . 2.717 . 1.997 -5.685 0.240 49 . 16458 CHO H121 . H121 . . H . . N 0 . . . . no no . . . . 48.249 . 25.957 . 0.509 . 3.005 -3.507 0.383 50 . 16458 CHO H122 . H122 . . H . . N 0 . . . . no no . . . . 49.771 . 26.729 . 1.154 . 3.297 -4.167 -1.219 51 . 16458 CHO H14 . H14 . . H . . N 0 . . . . no no . . . . 46.760 . 24.735 . 2.001 . 1.193 -1.876 0.760 52 . 16458 CHO H151 . H151 . . H . . N 0 . . . . no no . . . . 48.004 . 23.937 . 4.691 . -0.005 0.001 -0.004 53 . 16458 CHO H152 . H152 . . H . . N 0 . . . . no no . . . . 46.657 . 23.186 . 3.918 . -0.297 -0.706 -1.604 54 . 16458 CHO H161 . H161 . . H . . N 0 . . . . no no . . . . 49.278 . 22.358 . 3.483 . 1.654 0.256 -2.312 55 . 16458 CHO H162 . H162 . . H . . N 0 . . . . no no . . . . 48.030 . 22.167 . 2.228 . 2.102 0.741 -0.672 56 . 16458 CHO H17 . H17 . . H . . N 0 . . . . no no . . . . 49.107 . 23.864 . 0.864 . 3.278 -1.198 -0.220 57 . 16458 CHO H181 . H181 . . H . . N 0 . . . . no no . . . . 50.789 . 25.864 . 3.337 . 0.328 -3.194 -2.597 58 . 16458 CHO H182 . H182 . . H . . N 0 . . . . no no . . . . 49.377 . 26.723 . 4.038 . 1.446 -1.989 -3.266 59 . 16458 CHO H183 . H183 . . H . . N 0 . . . . no no . . . . 49.685 . 25.005 . 4.462 . 1.975 -3.669 -3.054 60 . 16458 CHO H191 . H191 . . H . . N 0 . . . . no no . . . . 47.613 . 29.347 . 3.734 . -2.435 -6.419 -0.281 61 . 16458 CHO H192 . H192 . . H . . N 0 . . . . no no . . . . 46.136 . 30.161 . 4.350 . -1.520 -5.206 -1.196 62 . 16458 CHO H193 . H193 . . H . . N 0 . . . . no no . . . . 46.585 . 28.532 . 4.960 . -0.820 -6.810 -0.902 63 . 16458 CHO H20 . H20 . . H . . N 0 . . . . no no . . . . 51.281 . 23.643 . 2.835 . 3.367 -1.249 -3.247 64 . 16458 CHO H211 . H211 . . H . . N 0 . . . . no no . . . . 51.820 . 25.456 . 1.479 . 5.802 -2.123 -1.962 65 . 16458 CHO H212 . H212 . . H . . N 0 . . . . no no . . . . 52.591 . 24.062 . 0.649 . 4.458 -3.087 -1.326 66 . 16458 CHO H213 . H213 . . H . . N 0 . . . . no no . . . . 51.048 . 24.738 . 0.024 . 4.757 -3.020 -3.072 67 . 16458 CHO H221 . H221 . . H . . N 0 . . . . no no . . . . 50.359 . 21.486 . 1.977 . 5.191 0.132 -1.200 68 . 16458 CHO H222 . H222 . . H . . N 0 . . . . no no . . . . 50.641 . 22.134 . 0.282 . 4.029 0.947 -2.234 69 . 16458 CHO H231 . H231 . . H . . N 0 . . . . no no . . . . 53.022 . 22.313 . 0.808 . 5.257 0.118 -4.267 70 . 16458 CHO H232 . H232 . . H . . N 0 . . . . no no . . . . 52.680 . 21.484 . 2.396 . 6.468 -0.635 -3.210 71 . 16458 CHO HN . HN . . H . . N 0 . . . . no no . . . . 54.389 . 20.116 . -0.432 . 7.565 0.789 -4.883 72 . 16458 CHO H261 . H261 . . H . . N 0 . . . . no no . . . . . . . . . . 7.841 3.599 -4.042 73 . 16458 CHO H262 . H262 . . H . . N 0 . . . . no no . . . . . . . . . . 8.586 2.806 -5.472 74 . 16458 CHO HOT . HOT . . H . . N 0 . . . . no no . . . . . . . . . . 11.261 3.394 -3.243 75 . 16458 CHO 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 C1 C2 no N 1 . 16458 CHO 2 . SING C1 C10 no N 2 . 16458 CHO 3 . SING C1 H11 no N 3 . 16458 CHO 4 . SING C1 H12 no N 4 . 16458 CHO 5 . SING C2 C3 no N 5 . 16458 CHO 6 . SING C2 H21 no N 6 . 16458 CHO 7 . SING C2 H22 no N 7 . 16458 CHO 8 . SING C3 O3 no N 8 . 16458 CHO 9 . SING C3 C4 no N 9 . 16458 CHO 10 . SING C3 H3 no N 10 . 16458 CHO 11 . SING O3 HO3 no N 11 . 16458 CHO 12 . SING C4 C5 no N 12 . 16458 CHO 13 . SING C4 H41 no N 13 . 16458 CHO 14 . SING C4 H42 no N 14 . 16458 CHO 15 . SING C5 C6 no N 15 . 16458 CHO 16 . SING C5 C10 no N 16 . 16458 CHO 17 . SING C5 H5 no N 17 . 16458 CHO 18 . SING C6 C7 no N 18 . 16458 CHO 19 . SING C6 H61 no N 19 . 16458 CHO 20 . SING C6 H62 no N 20 . 16458 CHO 21 . SING C7 O7 no N 21 . 16458 CHO 22 . SING C7 C8 no N 22 . 16458 CHO 23 . SING C7 H7 no N 23 . 16458 CHO 24 . SING O7 HO7 no N 24 . 16458 CHO 25 . SING C8 C9 no N 25 . 16458 CHO 26 . SING C8 C14 no N 26 . 16458 CHO 27 . SING C8 H8 no N 27 . 16458 CHO 28 . SING C9 C10 no N 28 . 16458 CHO 29 . SING C9 C11 no N 29 . 16458 CHO 30 . SING C9 H9 no N 30 . 16458 CHO 31 . SING C10 C19 no N 31 . 16458 CHO 32 . SING C11 C12 no N 32 . 16458 CHO 33 . SING C11 H111 no N 33 . 16458 CHO 34 . SING C11 H112 no N 34 . 16458 CHO 35 . SING C12 C13 no N 35 . 16458 CHO 36 . SING C12 H121 no N 36 . 16458 CHO 37 . SING C12 H122 no N 37 . 16458 CHO 38 . SING C13 C14 no N 38 . 16458 CHO 39 . SING C13 C17 no N 39 . 16458 CHO 40 . SING C13 C18 no N 40 . 16458 CHO 41 . SING C14 C15 no N 41 . 16458 CHO 42 . SING C14 H14 no N 42 . 16458 CHO 43 . SING C15 C16 no N 43 . 16458 CHO 44 . SING C15 H151 no N 44 . 16458 CHO 45 . SING C15 H152 no N 45 . 16458 CHO 46 . SING C16 C17 no N 46 . 16458 CHO 47 . SING C16 H161 no N 47 . 16458 CHO 48 . SING C16 H162 no N 48 . 16458 CHO 49 . SING C17 C20 no N 49 . 16458 CHO 50 . SING C17 H17 no N 50 . 16458 CHO 51 . SING C18 H181 no N 51 . 16458 CHO 52 . SING C18 H182 no N 52 . 16458 CHO 53 . SING C18 H183 no N 53 . 16458 CHO 54 . SING C19 H191 no N 54 . 16458 CHO 55 . SING C19 H192 no N 55 . 16458 CHO 56 . SING C19 H193 no N 56 . 16458 CHO 57 . SING C20 C21 no N 57 . 16458 CHO 58 . SING C20 C22 no N 58 . 16458 CHO 59 . SING C20 H20 no N 59 . 16458 CHO 60 . SING C21 H211 no N 60 . 16458 CHO 61 . SING C21 H212 no N 61 . 16458 CHO 62 . SING C21 H213 no N 62 . 16458 CHO 63 . SING C22 C23 no N 63 . 16458 CHO 64 . SING C22 H221 no N 64 . 16458 CHO 65 . SING C22 H222 no N 65 . 16458 CHO 66 . SING C23 C24 no N 66 . 16458 CHO 67 . SING C23 H231 no N 67 . 16458 CHO 68 . SING C23 H232 no N 68 . 16458 CHO 69 . DOUB C24 O24 no N 69 . 16458 CHO 70 . SING C24 N25 no N 70 . 16458 CHO 71 . SING N25 C26 no N 71 . 16458 CHO 72 . SING N25 HN no N 72 . 16458 CHO 73 . SING C26 C27 no N 73 . 16458 CHO 74 . SING C26 H261 no N 74 . 16458 CHO 75 . SING C26 H262 no N 75 . 16458 CHO 76 . DOUB C27 OT1 no N 76 . 16458 CHO 77 . SING C27 OT2 no N 77 . 16458 CHO 78 . SING OT2 HOT no N 78 . 16458 CHO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16458 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 cL-BABP 'natural abundance' . . 1 $cL-BABP . . 0.5 . . mM . . . . 16458 1 2 GCDA 'natural abundance' . . 2 $CHO . . . 0.15 3.75 mM . . . . 16458 1 3 'phosphate buffer' 'natural abundance' . . . . . . 30 . . mM . . . . 16458 1 4 D2O 'natural abundance' . . . . . . 5 . . % . . . . 16458 1 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 16458 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 16458 _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 16458 1 pressure 1 . atm 16458 1 temperature 298 . K 16458 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16458 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16458 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16458 1 stop_ save_ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 16458 _Software.ID 2 _Software.Name xwinnmr _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 16458 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16458 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 16458 _Software.ID 3 _Software.Name NMRView _Software.Version 5.0.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 16458 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak volume integration' 16458 3 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 16458 _Software.ID 4 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 16458 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'docking calculation' 16458 4 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 16458 _Software.ID 5 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 16458 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16458 5 stop_ save_ save_HADDOCK _Software.Sf_category software _Software.Sf_framecode HADDOCK _Software.Entry_ID 16458 _Software.ID 6 _Software.Name HADDOCK _Software.Version 2.0_devel _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID '(Dominguez C, oelens R, Bonvin AM., 2003)' . . 16458 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'docking calculation' 16458 6 stop_ save_ save_LIGPLOT _Software.Sf_category software _Software.Sf_framecode LIGPLOT _Software.Entry_ID 16458 _Software.ID 7 _Software.Name LIGPLOT _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID '(Wallace AC, Laskowski RA, Thornton JM., 1995)' . . 16458 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID visualization/analysis 16458 7 stop_ save_ save_PROFIT _Software.Sf_category software _Software.Sf_framecode PROFIT _Software.Entry_ID 16458 _Software.ID 8 _Software.Name PROFIT _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID '(Martin, A. C. R., Profit)' . . 16458 8 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'global superposition of backbone atoms' 16458 8 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 16458 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16458 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _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 16458 _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 DMX . 500 . . . 16458 1 2 spectrometer_2 Bruker DRX . 500 . . . 16458 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 16458 _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 HMBC no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16458 1 2 '3D 1H-15N HSQC-NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16458 1 stop_ save_ save_binding_data _Binding_value_list.Sf_category binding_data _Binding_value_list.Sf_framecode binding_data _Binding_value_list.Entry_ID 16458 _Binding_value_list.ID 1 _Binding_value_list.Sample_condition_list_ID 1 _Binding_value_list.Sample_condition_list_label $sample_conditions_1 _Binding_value_list.Details . _Binding_value_list.Text_data_format . _Binding_value_list.Text_data . loop_ _Binding_experiment.Experiment_ID _Binding_experiment.Experiment_name _Binding_experiment.Sample_ID _Binding_experiment.Sample_label _Binding_experiment.Sample_state _Binding_experiment.Entry_ID _Binding_experiment.Binding_value_list_ID 1 HMBC 1 $sample_1 isotropic 16458 1 2 '3D 1H-15N HSQC-NOESY' 1 $sample_1 isotropic 16458 1 stop_ loop_ _Binding_software.Software_ID _Binding_software.Software_label _Binding_software.Method_ID _Binding_software.Method_label _Binding_software.Entry_ID _Binding_software.Binding_value_list_ID 1 $NMRPipe . . 16458 1 2 $xwinnmr . . 16458 1 3 $NMRView . . 16458 1 stop_ loop_ _Binding_result.ID _Binding_result.Experiment_ID _Binding_result.Assembly_ID _Binding_result.Atm_obs_assembly_atom_ID _Binding_result.Atm_obs_entity_assembly_ID _Binding_result.Atm_obs_entity_ID _Binding_result.Atm_obs_comp_index_ID _Binding_result.Atm_obs_seq_ID _Binding_result.Atm_obs_comp_ID _Binding_result.Atm_obs_atom_ID _Binding_result.Atm_obs_atom_type _Binding_result.Atm_obs_atom_isotope_number _Binding_result.Resonance_ID _Binding_result.Atm_obs_auth_entity_assembly_ID _Binding_result.Atm_obs_auth_seq_ID _Binding_result.Atm_obs_auth_comp_ID _Binding_result.Atm_obs_auth_atom_ID _Binding_result.Expt_observed_param _Binding_result.Val_type _Binding_result.Val _Binding_result.Val_err _Binding_result.Val_units _Binding_result.Entry_ID _Binding_result.Binding_value_list_ID 1 2 1 . 1 1 . . . . . . . . . . . 'chemical shifts' Kd 20 . uM 16458 1 stop_ loop_ _Binding_partners.Binding_result_ID _Binding_partners.Assembly_ID _Binding_partners.Entity_assembly_ID _Binding_partners.Entity_assembly_name _Binding_partners.Entity_ID _Binding_partners.Entity_label _Binding_partners.Entry_ID _Binding_partners.Binding_value_list_ID 1 1 1 cL-BABP 1 $cL-BABP 16458 1 1 1 2 GCDA 2 $CHO 16458 1 stop_ save_