data_17220 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17220 _Entry.Title ; Energetics by NMR: Site-specific binding in a positively cooperative system ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-09-29 _Entry.Accession_date 2010-09-29 _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 Gregory Tochtrop . P. . 17220 2 Klaus Richter . . . 17220 3 Changguo Tang . . . 17220 4 James Toner . J. . 17220 5 Douglas Covey . F. . 17220 6 David Cistola . P. . 17220 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID 'chemical rates' 1 17220 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'binding constants' 3 17220 'kinetic rates' 2 17220 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 2010-09-29 original author . 17220 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17220 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 11854486 _Citation.Full_citation . _Citation.Title 'Energetics by NMR: Site-specific binding in a positively cooperative system' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 99 _Citation.Journal_issue 4 _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 1847 _Citation.Page_last 1852 _Citation.Year 2002 _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 Gregory Tochtrop . P. . 17220 1 2 Klaus Richter . . . 17220 1 3 Changguo Tang . . . 17220 1 4 James Toner . J. . 17220 1 5 Douglas Covey . F. . 17220 1 6 David Cistola . P. . 17220 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17220 _Assembly.ID 1 _Assembly.Name BABP/GCH _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 BABP 1 $BABP A . yes native no no . . . 17220 1 2 GCH 2 $entity_GCH B . yes native no no . . . 17220 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_BABP _Entity.Sf_category entity _Entity.Sf_framecode BABP _Entity.Entry_ID 17220 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 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 ; AFTGKFEMESEKNYDEFMKL LGISSDVIEKARNFKIVTEV QQDGQDFTWSQHYSGGHTMT NKFTVGKESNIQTMGGKTFK ATVQMEGGKLVVNFPNYHQT SEIVGDKLVEVSTIGGVTYE RVSKRLA ; _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 GCH _Entity.Nonpolymer_comp_label $chem_comp_GCH _Entity.Number_of_monomers 127 _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 yes PDB 1O1U . . . . . . . . . . . . . . . . 17220 1 2 no BMRB 19843 . entity_1 . . . . . 100.00 127 100.00 100.00 3.63e-86 . . . . 17220 1 3 no PDB 1O1U . "Human Ileal Lipid-Binding Protein (Ilbp) In Free Form" . . . . . 99.21 127 100.00 100.00 2.35e-85 . . . . 17220 1 4 no PDB 1O1V . "Human Ileal Lipid-Binding Protein (Ilbp) In Complex With Cholyltaurine" . . . . . 99.21 127 100.00 100.00 2.35e-85 . . . . 17220 1 5 no PDB 2MM3 . "Solution Nmr Structure Of The Ternary Complex Of Human Ileal Bile Acid-binding Protein With Glycocholate And Glycochenodeoxycho" . . . . . 100.00 127 100.00 100.00 3.63e-86 . . . . 17220 1 6 no DBJ BAI46829 . "fatty acid binding protein 6, ileal [synthetic construct]" . . . . . 100.00 177 100.00 100.00 1.67e-86 . . . . 17220 1 7 no EMBL CAA62415 . "15kDa protein (I-15P), bile acid-binding protein (I-BABP) [Homo sapiens]" . . . . . 100.00 128 100.00 100.00 3.63e-86 . . . . 17220 1 8 no GB AAB82751 . "fatty acid binding protein 6 [Homo sapiens]" . . . . . 100.00 128 100.00 100.00 3.63e-86 . . . . 17220 1 9 no GB AAH22489 . "FABP6 protein [Homo sapiens]" . . . . . 100.00 128 98.43 98.43 4.06e-84 . . . . 17220 1 10 no GB ABA12611 . "ileal bile acid binding protein long isoform [Homo sapiens]" . . . . . 100.00 177 100.00 100.00 1.67e-86 . . . . 17220 1 11 no GB ADQ32819 . "fatty acid binding protein 6, ileal (gastrotropin) [synthetic construct]" . . . . . 100.00 128 98.43 98.43 4.06e-84 . . . . 17220 1 12 no GB AIC54371 . "FABP6, partial [synthetic construct]" . . . . . 100.00 128 98.43 98.43 4.06e-84 . . . . 17220 1 13 no REF NP_001035532 . "gastrotropin isoform 1 [Homo sapiens]" . . . . . 100.00 177 100.00 100.00 1.67e-86 . . . . 17220 1 14 no REF NP_001124430 . "gastrotropin isoform 1 [Homo sapiens]" . . . . . 100.00 177 100.00 100.00 1.67e-86 . . . . 17220 1 15 no REF NP_001436 . "gastrotropin isoform 2 [Homo sapiens]" . . . . . 100.00 128 100.00 100.00 3.63e-86 . . . . 17220 1 16 no REF XP_001083748 . "PREDICTED: gastrotropin isoform 1 [Macaca mulatta]" . . . . . 100.00 128 97.64 99.21 2.40e-84 . . . . 17220 1 17 no REF XP_001083965 . "PREDICTED: gastrotropin isoform 3 [Macaca mulatta]" . . . . . 100.00 151 97.64 99.21 2.06e-84 . . . . 17220 1 18 no SP P51161 . "RecName: Full=Gastrotropin; Short=GT; AltName: Full=Fatty acid-binding protein 6; AltName: Full=Ileal lipid-binding protein; Sh" . . . . . 100.00 128 100.00 100.00 3.63e-86 . . . . 17220 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 . 17220 1 2 . PHE . 17220 1 3 . THR . 17220 1 4 . GLY . 17220 1 5 . LYS . 17220 1 6 . PHE . 17220 1 7 . GLU . 17220 1 8 . MET . 17220 1 9 . GLU . 17220 1 10 . SER . 17220 1 11 . GLU . 17220 1 12 . LYS . 17220 1 13 . ASN . 17220 1 14 . TYR . 17220 1 15 . ASP . 17220 1 16 . GLU . 17220 1 17 . PHE . 17220 1 18 . MET . 17220 1 19 . LYS . 17220 1 20 . LEU . 17220 1 21 . LEU . 17220 1 22 . GLY . 17220 1 23 . ILE . 17220 1 24 . SER . 17220 1 25 . SER . 17220 1 26 . ASP . 17220 1 27 . VAL . 17220 1 28 . ILE . 17220 1 29 . GLU . 17220 1 30 . LYS . 17220 1 31 . ALA . 17220 1 32 . ARG . 17220 1 33 . ASN . 17220 1 34 . PHE . 17220 1 35 . LYS . 17220 1 36 . ILE . 17220 1 37 . VAL . 17220 1 38 . THR . 17220 1 39 . GLU . 17220 1 40 . VAL . 17220 1 41 . GLN . 17220 1 42 . GLN . 17220 1 43 . ASP . 17220 1 44 . GLY . 17220 1 45 . GLN . 17220 1 46 . ASP . 17220 1 47 . PHE . 17220 1 48 . THR . 17220 1 49 . TRP . 17220 1 50 . SER . 17220 1 51 . GLN . 17220 1 52 . HIS . 17220 1 53 . TYR . 17220 1 54 . SER . 17220 1 55 . GLY . 17220 1 56 . GLY . 17220 1 57 . HIS . 17220 1 58 . THR . 17220 1 59 . MET . 17220 1 60 . THR . 17220 1 61 . ASN . 17220 1 62 . LYS . 17220 1 63 . PHE . 17220 1 64 . THR . 17220 1 65 . VAL . 17220 1 66 . GLY . 17220 1 67 . LYS . 17220 1 68 . GLU . 17220 1 69 . SER . 17220 1 70 . ASN . 17220 1 71 . ILE . 17220 1 72 . GLN . 17220 1 73 . THR . 17220 1 74 . MET . 17220 1 75 . GLY . 17220 1 76 . GLY . 17220 1 77 . LYS . 17220 1 78 . THR . 17220 1 79 . PHE . 17220 1 80 . LYS . 17220 1 81 . ALA . 17220 1 82 . THR . 17220 1 83 . VAL . 17220 1 84 . GLN . 17220 1 85 . MET . 17220 1 86 . GLU . 17220 1 87 . GLY . 17220 1 88 . GLY . 17220 1 89 . LYS . 17220 1 90 . LEU . 17220 1 91 . VAL . 17220 1 92 . VAL . 17220 1 93 . ASN . 17220 1 94 . PHE . 17220 1 95 . PRO . 17220 1 96 . ASN . 17220 1 97 . TYR . 17220 1 98 . HIS . 17220 1 99 . GLN . 17220 1 100 . THR . 17220 1 101 . SER . 17220 1 102 . GLU . 17220 1 103 . ILE . 17220 1 104 . VAL . 17220 1 105 . GLY . 17220 1 106 . ASP . 17220 1 107 . LYS . 17220 1 108 . LEU . 17220 1 109 . VAL . 17220 1 110 . GLU . 17220 1 111 . VAL . 17220 1 112 . SER . 17220 1 113 . THR . 17220 1 114 . ILE . 17220 1 115 . GLY . 17220 1 116 . GLY . 17220 1 117 . VAL . 17220 1 118 . THR . 17220 1 119 . TYR . 17220 1 120 . GLU . 17220 1 121 . ARG . 17220 1 122 . VAL . 17220 1 123 . SER . 17220 1 124 . LYS . 17220 1 125 . ARG . 17220 1 126 . LEU . 17220 1 127 . ALA . 17220 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 17220 1 . PHE 2 2 17220 1 . THR 3 3 17220 1 . GLY 4 4 17220 1 . LYS 5 5 17220 1 . PHE 6 6 17220 1 . GLU 7 7 17220 1 . MET 8 8 17220 1 . GLU 9 9 17220 1 . SER 10 10 17220 1 . GLU 11 11 17220 1 . LYS 12 12 17220 1 . ASN 13 13 17220 1 . TYR 14 14 17220 1 . ASP 15 15 17220 1 . GLU 16 16 17220 1 . PHE 17 17 17220 1 . MET 18 18 17220 1 . LYS 19 19 17220 1 . LEU 20 20 17220 1 . LEU 21 21 17220 1 . GLY 22 22 17220 1 . ILE 23 23 17220 1 . SER 24 24 17220 1 . SER 25 25 17220 1 . ASP 26 26 17220 1 . VAL 27 27 17220 1 . ILE 28 28 17220 1 . GLU 29 29 17220 1 . LYS 30 30 17220 1 . ALA 31 31 17220 1 . ARG 32 32 17220 1 . ASN 33 33 17220 1 . PHE 34 34 17220 1 . LYS 35 35 17220 1 . ILE 36 36 17220 1 . VAL 37 37 17220 1 . THR 38 38 17220 1 . GLU 39 39 17220 1 . VAL 40 40 17220 1 . GLN 41 41 17220 1 . GLN 42 42 17220 1 . ASP 43 43 17220 1 . GLY 44 44 17220 1 . GLN 45 45 17220 1 . ASP 46 46 17220 1 . PHE 47 47 17220 1 . THR 48 48 17220 1 . TRP 49 49 17220 1 . SER 50 50 17220 1 . GLN 51 51 17220 1 . HIS 52 52 17220 1 . TYR 53 53 17220 1 . SER 54 54 17220 1 . GLY 55 55 17220 1 . GLY 56 56 17220 1 . HIS 57 57 17220 1 . THR 58 58 17220 1 . MET 59 59 17220 1 . THR 60 60 17220 1 . ASN 61 61 17220 1 . LYS 62 62 17220 1 . PHE 63 63 17220 1 . THR 64 64 17220 1 . VAL 65 65 17220 1 . GLY 66 66 17220 1 . LYS 67 67 17220 1 . GLU 68 68 17220 1 . SER 69 69 17220 1 . ASN 70 70 17220 1 . ILE 71 71 17220 1 . GLN 72 72 17220 1 . THR 73 73 17220 1 . MET 74 74 17220 1 . GLY 75 75 17220 1 . GLY 76 76 17220 1 . LYS 77 77 17220 1 . THR 78 78 17220 1 . PHE 79 79 17220 1 . LYS 80 80 17220 1 . ALA 81 81 17220 1 . THR 82 82 17220 1 . VAL 83 83 17220 1 . GLN 84 84 17220 1 . MET 85 85 17220 1 . GLU 86 86 17220 1 . GLY 87 87 17220 1 . GLY 88 88 17220 1 . LYS 89 89 17220 1 . LEU 90 90 17220 1 . VAL 91 91 17220 1 . VAL 92 92 17220 1 . ASN 93 93 17220 1 . PHE 94 94 17220 1 . PRO 95 95 17220 1 . ASN 96 96 17220 1 . TYR 97 97 17220 1 . HIS 98 98 17220 1 . GLN 99 99 17220 1 . THR 100 100 17220 1 . SER 101 101 17220 1 . GLU 102 102 17220 1 . ILE 103 103 17220 1 . VAL 104 104 17220 1 . GLY 105 105 17220 1 . ASP 106 106 17220 1 . LYS 107 107 17220 1 . LEU 108 108 17220 1 . VAL 109 109 17220 1 . GLU 110 110 17220 1 . VAL 111 111 17220 1 . SER 112 112 17220 1 . THR 113 113 17220 1 . ILE 114 114 17220 1 . GLY 115 115 17220 1 . GLY 116 116 17220 1 . VAL 117 117 17220 1 . THR 118 118 17220 1 . TYR 119 119 17220 1 . GLU 120 120 17220 1 . ARG 121 121 17220 1 . VAL 122 122 17220 1 . SER 123 123 17220 1 . LYS 124 124 17220 1 . ARG 125 125 17220 1 . LEU 126 126 17220 1 . ALA 127 127 17220 1 stop_ save_ save_entity_GCH _Entity.Sf_category entity _Entity.Sf_framecode entity_GCH _Entity.Entry_ID 17220 _Entity.ID 2 _Entity.BMRB_code GCH _Entity.Name 'GLYCOCHOLIC ACID' _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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID GCH _Entity.Nonpolymer_comp_label $chem_comp_GCH _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 465.623 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'GLYCOCHOLIC ACID' BMRB 17220 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'GLYCOCHOLIC ACID' BMRB 17220 2 GCH 'Three letter code' 17220 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 GCH $chem_comp_GCH 17220 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 GCH C 17220 2 2 1 GCH C1 17220 2 3 1 GCH C10 17220 2 4 1 GCH C11 17220 2 5 1 GCH C12 17220 2 6 1 GCH C13 17220 2 7 1 GCH C14 17220 2 8 1 GCH C15 17220 2 9 1 GCH C16 17220 2 10 1 GCH C17 17220 2 11 1 GCH C18 17220 2 12 1 GCH C19 17220 2 13 1 GCH C2 17220 2 14 1 GCH C20 17220 2 15 1 GCH C21 17220 2 16 1 GCH C22 17220 2 17 1 GCH C23 17220 2 18 1 GCH C24 17220 2 19 1 GCH C3 17220 2 20 1 GCH C4 17220 2 21 1 GCH C5 17220 2 22 1 GCH C6 17220 2 23 1 GCH C7 17220 2 24 1 GCH C8 17220 2 25 1 GCH C9 17220 2 26 1 GCH CA 17220 2 27 1 GCH H1 17220 2 28 1 GCH H10 17220 2 29 1 GCH H11 17220 2 30 1 GCH H12 17220 2 31 1 GCH H13 17220 2 32 1 GCH H14 17220 2 33 1 GCH H15 17220 2 34 1 GCH H16 17220 2 35 1 GCH H17 17220 2 36 1 GCH H18 17220 2 37 1 GCH H19 17220 2 38 1 GCH H2 17220 2 39 1 GCH H20 17220 2 40 1 GCH H21 17220 2 41 1 GCH H22 17220 2 42 1 GCH H23 17220 2 43 1 GCH H24 17220 2 44 1 GCH H25 17220 2 45 1 GCH H26 17220 2 46 1 GCH H27 17220 2 47 1 GCH H28 17220 2 48 1 GCH H29 17220 2 49 1 GCH H3 17220 2 50 1 GCH H30 17220 2 51 1 GCH H31 17220 2 52 1 GCH H32 17220 2 53 1 GCH H33 17220 2 54 1 GCH H34 17220 2 55 1 GCH H35 17220 2 56 1 GCH H36 17220 2 57 1 GCH H37 17220 2 58 1 GCH H38 17220 2 59 1 GCH H39 17220 2 60 1 GCH H4 17220 2 61 1 GCH H40 17220 2 62 1 GCH H41 17220 2 63 1 GCH H42 17220 2 64 1 GCH H43 17220 2 65 1 GCH H5 17220 2 66 1 GCH H6 17220 2 67 1 GCH H7 17220 2 68 1 GCH H8 17220 2 69 1 GCH H9 17220 2 70 1 GCH N 17220 2 71 1 GCH O 17220 2 72 1 GCH O1 17220 2 73 1 GCH O2 17220 2 74 1 GCH O3 17220 2 75 1 GCH O4 17220 2 76 1 GCH O5 17220 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 17220 _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 $BABP . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17220 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 17220 _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 $BABP . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pMON-hIBABP . . . . . . 17220 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_GCH _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GCH _Chem_comp.Entry_ID 17220 _Chem_comp.ID GCH _Chem_comp.Provenance PDB _Chem_comp.Name 'GLYCOCHOLIC ACID' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code GCH _Chem_comp.PDB_code GCH _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code GCH _Chem_comp.Number_atoms_all 76 _Chem_comp.Number_atoms_nh 33 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 _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 N-CHOLYLGLYCINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C26 H43 N O6' _Chem_comp.Formula_weight 465.623 _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 no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1EIO _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _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(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C SMILES 'OpenEye OEToolkits' 1.5.0 17220 GCH C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17220 GCH 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]3C[C@H](O)[C@]12C SMILES_CANONICAL CACTVS 3.341 17220 GCH 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]3C[CH](O)[C]12C SMILES CACTVS 3.341 17220 GCH InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 InChI InChI 1.03 17220 GCH O=C(O)CNC(=O)CCC(C3CCC2C1C(O)CC4CC(O)CCC4(C)C1CC(O)C23C)C SMILES ACDLabs 10.04 17220 GCH RFDAIACWWDREDC-FRVQLJSFSA-N InChIKey InChI 1.03 17220 GCH 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,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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 17220 GCH N-[(3beta,5beta,7beta,9beta,12beta)-3,7,12-trihydroxy-24-oxocholan-24-yl]glycine 'SYSTEMATIC NAME' ACDLabs 10.04 17220 GCH 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 C C C C . C . . R 0 . . . 1 no no . . . . 0.298 . -2.898 . -4.787 . 0.563 -0.960 -6.700 1 . 17220 GCH O O O O . O . . N 0 . . . 1 no no . . . . 0.856 . -3.269 . -6.046 . 0.356 -2.315 -7.102 2 . 17220 GCH C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . -0.167 . -1.448 . -4.834 . -0.690 -0.439 -5.995 3 . 17220 GCH C2 C2 C2 C2 . C . . S 0 . . . 1 no no . . . . -0.886 . -0.998 . -3.548 . -0.468 1.011 -5.563 4 . 17220 GCH C3 C3 C3 C3 . C . . S 0 . . . 1 no no . . . . -2.036 . -1.968 . -3.136 . 0.721 1.081 -4.604 5 . 17220 GCH C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . -1.485 . -3.423 . -3.125 . 1.975 0.562 -5.311 6 . 17220 GCH C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . -0.845 . -3.839 . -4.444 . 1.754 -0.888 -5.742 7 . 17220 GCH C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -2.464 . -1.641 . -1.685 . 0.943 2.531 -4.169 8 . 17220 GCH C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . -1.368 . 0.464 . -3.668 . -1.723 1.530 -4.859 9 . 17220 GCH C8 C8 C8 C8 . C . . R 0 . . . 1 no no . . . . -2.613 . 0.662 . -4.535 . -2.008 0.673 -3.624 10 . 17220 GCH O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . -2.224 . 0.567 . -5.908 . -2.214 -0.683 -4.022 11 . 17220 GCH C9 C9 C9 C9 . C . . R 0 . . . 1 no no . . . . -3.751 . -0.328 . -4.188 . -0.819 0.748 -2.665 12 . 17220 GCH C10 C10 C10 C10 . C . . S 0 . . . 1 no no . . . . -3.236 . -1.799 . -4.137 . 0.448 0.230 -3.362 13 . 17220 GCH C11 C11 C11 C11 . C . . N 0 . . . 1 no no . . . . -4.395 . -2.803 . -3.900 . 1.657 0.257 -2.434 14 . 17220 GCH C12 C12 C12 C12 . C . . S 0 . . . 1 no no . . . . -5.561 . -2.638 . -4.894 . 1.380 -0.509 -1.130 15 . 17220 GCH C13 C13 C13 C13 . C . . R 0 . . . 1 no no . . . . -6.109 . -1.196 . -4.890 . 0.137 0.062 -0.483 16 . 17220 GCH C14 C14 C14 C14 . C . . S 0 . . . 1 no no . . . . -4.911 . -0.251 . -5.188 . -1.060 -0.132 -1.454 17 . 17220 GCH C15 C15 C15 C15 . C . . N 0 . . . 1 no no . . . . -5.553 . 1.110 . -5.410 . -2.247 0.261 -0.567 18 . 17220 GCH C16 C16 C16 C16 . C . . N 0 . . . 1 no no . . . . -6.894 . 0.778 . -6.066 . -1.896 -0.398 0.794 19 . 17220 GCH C17 C17 C17 C17 . C . . R 0 . . . 1 no no . . . . -7.045 . -0.770 . -6.070 . -0.357 -0.571 0.812 20 . 17220 GCH C18 C18 C18 C18 . C . . R 0 . . . 1 no no . . . . -8.531 . -1.235 . -6.123 . 0.243 0.150 2.019 21 . 17220 GCH C19 C19 C19 C19 . C . . N 0 . . . 1 no no . . . . -8.645 . -2.743 . -6.367 . 1.767 0.024 1.983 22 . 17220 GCH C20 C20 C20 C20 . C . . N 0 . . . 1 no no . . . . -9.300 . -0.469 . -7.236 . -0.290 -0.479 3.308 23 . 17220 GCH C21 C21 C21 C21 . C . . N 0 . . . 1 no no . . . . -10.772 . -0.850 . -7.378 . 0.310 0.243 4.515 24 . 17220 GCH C22 C22 C22 C22 . C . . N 0 . . . 1 no no . . . . -11.549 . 0.268 . -8.046 . -0.214 -0.376 5.784 25 . 17220 GCH N N N N . N . . N 0 . . . 1 no no . . . . -11.675 . 0.167 . -9.408 . 0.180 0.100 6.981 26 . 17220 GCH CA CA CA CA . C . . N 0 . . . 1 no no . . . . -12.575 . 1.040 . -10.148 . -0.329 -0.502 8.215 27 . 17220 GCH O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . -11.993 . 1.221 . -7.402 . -0.992 -1.305 5.729 28 . 17220 GCH C23 C23 C23 C23 . C . . N 0 . . . 1 no no . . . . -6.782 . -0.902 . -3.532 . 0.301 1.571 -0.291 29 . 17220 GCH O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . -5.096 . -2.996 . -6.203 . 1.119 -1.884 -1.421 30 . 17220 GCH C24 C24 C24 C24 . C . . N 0 . . . 1 no no . . . . -12.025 . 2.446 . -10.363 . 0.262 0.209 9.404 31 . 17220 GCH O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . -13.008 . 3.355 . -10.540 . -0.065 -0.175 10.648 32 . 17220 GCH O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . -10.847 . 2.766 . -10.405 . 1.031 1.126 9.238 33 . 17220 GCH H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . 1.077 . -3.006 . -4.037 . 0.766 -0.347 -7.579 34 . 17220 GCH H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 1.723 . -2.794 . -6.089 . 1.168 -2.604 -7.542 35 . 17220 GCH H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . 0.695 . -0.795 . -5.015 . -0.893 -1.053 -5.117 36 . 17220 GCH H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . -0.811 . -1.331 . -5.707 . -1.538 -0.490 -6.678 37 . 17220 GCH H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . -0.126 . -1.015 . -2.753 . -0.264 1.624 -6.441 38 . 17220 GCH H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . -2.264 . -4.144 . -2.855 . 2.824 0.613 -4.629 39 . 17220 GCH H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . -0.727 . -3.512 . -2.336 . 2.177 1.176 -6.189 40 . 17220 GCH H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -0.462 . -4.862 . -4.366 . 1.551 -1.502 -4.864 41 . 17220 GCH H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . -1.580 . -3.868 . -5.255 . 2.648 -1.258 -6.245 42 . 17220 GCH H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . -3.260 . -2.304 . -1.341 . 1.147 3.146 -5.045 43 . 17220 GCH H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . -1.622 . -1.755 . -0.993 . 0.050 2.900 -3.665 44 . 17220 GCH H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . -2.829 . -0.619 . -1.570 . 1.791 2.579 -3.486 45 . 17220 GCH H17 H17 H17 H17 . H . . N 0 . . . 1 no no . . . . -0.549 . 1.077 . -4.068 . -2.571 1.477 -5.541 46 . 17220 GCH H18 H18 H18 H18 . H . . N 0 . . . 1 no no . . . . -1.577 . 0.850 . -2.664 . -1.566 2.565 -4.554 47 . 17220 GCH H16 H16 H16 H16 . H . . N 0 . . . 1 no no . . . . -2.966 . 1.689 . -4.384 . -2.903 1.044 -3.123 48 . 17220 GCH H13 H13 H13 H13 . H . . N 0 . . . 1 no no . . . . -2.943 . 0.945 . -6.446 . -2.971 -0.686 -4.624 49 . 17220 GCH H15 H15 H15 H15 . H . . N 0 . . . 1 no no . . . . -4.130 . -0.048 . -3.199 . -0.668 1.780 -2.346 50 . 17220 GCH H14 H14 H14 H14 . H . . N 0 . . . 1 no no . . . . -2.860 . -2.026 . -5.143 . 0.265 -0.798 -3.673 51 . 17220 GCH H41 H41 H41 H41 . H . . N 0 . . . 1 no no . . . . -4.015 . -3.824 . -4.009 . 2.507 -0.198 -2.942 52 . 17220 GCH H42 H42 H42 H42 . H . . N 0 . . . 1 no no . . . . -4.775 . -2.716 . -2.878 . 1.900 1.292 -2.195 53 . 17220 GCH H40 H40 H40 H40 . H . . N 0 . . . 1 no no . . . . -6.338 . -3.356 . -4.624 . 2.238 -0.428 -0.463 54 . 17220 GCH H35 H35 H35 H35 . H . . N 0 . . . 1 no no . . . . -4.494 . -0.555 . -6.156 . -1.140 -1.176 -1.755 55 . 17220 GCH H33 H33 H33 H33 . H . . N 0 . . . 1 no no . . . . -5.705 . 1.643 . -4.466 . -3.176 -0.145 -0.965 56 . 17220 GCH H34 H34 H34 H34 . H . . N 0 . . . 1 no no . . . . -4.951 . 1.757 . -6.057 . -2.310 1.344 -0.467 57 . 17220 GCH H31 H31 H31 H31 . H . . N 0 . . . 1 no no . . . . -6.912 . 1.157 . -7.090 . -2.384 -1.369 0.875 58 . 17220 GCH H32 H32 H32 H32 . H . . N 0 . . . 1 no no . . . . -7.699 . 1.265 . -5.505 . -2.210 0.248 1.614 59 . 17220 GCH H30 H30 H30 H30 . H . . N 0 . . . 1 no no . . . . -6.587 . -1.127 . -6.997 . -0.097 -1.630 0.838 60 . 17220 GCH H29 H29 H29 H29 . H . . N 0 . . . 1 no no . . . . -9.014 . -1.001 . -5.167 . -0.035 1.204 1.988 61 . 17220 GCH H19 H19 H19 H19 . H . . N 0 . . . 1 no no . . . . -9.691 . -3.069 . -6.378 . 2.045 -1.029 2.015 62 . 17220 GCH H20 H20 H20 H20 . H . . N 0 . . . 1 no no . . . . -8.192 . -3.026 . -7.323 . 2.147 0.473 1.065 63 . 17220 GCH H21 H21 H21 H21 . H . . N 0 . . . 1 no no . . . . -8.162 . -3.319 . -5.581 . 2.195 0.539 2.843 64 . 17220 GCH H27 H27 H27 H27 . H . . N 0 . . . 1 no no . . . . -9.254 . 0.603 . -7.027 . -1.376 -0.389 3.334 65 . 17220 GCH H28 H28 H28 H28 . H . . N 0 . . . 1 no no . . . . -8.800 . -0.615 . -8.201 . -0.011 -1.532 3.340 66 . 17220 GCH H25 H25 H25 H25 . H . . N 0 . . . 1 no no . . . . -10.874 . -1.771 . -7.959 . 1.396 0.153 4.489 67 . 17220 GCH H26 H26 H26 H26 . H . . N 0 . . . 1 no no . . . . -11.233 . -1.025 . -6.400 . 0.032 1.297 4.484 68 . 17220 GCH H24 H24 H24 H24 . H . . N 0 . . . 1 no no . . . . -11.358 . -0.678 . -9.871 . 0.803 0.843 7.026 69 . 17220 GCH H22 H22 H22 H22 . H . . N 0 . . . 1 no no . . . . -13.516 . 1.107 . -9.590 . -1.415 -0.412 8.241 70 . 17220 GCH H23 H23 H23 H23 . H . . N 0 . . . 1 no no . . . . -12.759 . 0.586 . -11.124 . -0.051 -1.555 8.247 71 . 17220 GCH H36 H36 H36 H36 . H . . N 0 . . . 1 no no . . . . -7.610 . -1.590 . -3.350 . 0.565 2.032 -1.243 72 . 17220 GCH H37 H37 H37 H37 . H . . N 0 . . . 1 no no . . . . -6.097 . -0.990 . -2.687 . -0.635 1.996 0.070 73 . 17220 GCH H38 H38 H38 H38 . H . . N 0 . . . 1 no no . . . . -7.202 . 0.104 . -3.491 . 1.091 1.761 0.435 74 . 17220 GCH H39 H39 H39 H39 . H . . N 0 . . . 1 no no . . . . -4.699 . -3.880 . -6.101 . 1.908 -2.231 -1.859 75 . 17220 GCH H43 H43 H43 H43 . H . . N 0 . . . 1 no no . . . . -12.581 . 4.247 . -10.649 . 0.314 0.281 11.411 76 . 17220 GCH 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 C O no N 1 . 17220 GCH 2 . SING C C1 no N 2 . 17220 GCH 3 . SING C C5 no N 3 . 17220 GCH 4 . SING C H12 no N 4 . 17220 GCH 5 . SING O H1 no N 5 . 17220 GCH 6 . SING C1 C2 no N 6 . 17220 GCH 7 . SING C1 H10 no N 7 . 17220 GCH 8 . SING C1 H11 no N 8 . 17220 GCH 9 . SING C2 C3 no N 9 . 17220 GCH 10 . SING C2 C7 no N 10 . 17220 GCH 11 . SING C2 H9 no N 11 . 17220 GCH 12 . SING C3 C4 no N 12 . 17220 GCH 13 . SING C3 C6 no N 13 . 17220 GCH 14 . SING C3 C10 no N 14 . 17220 GCH 15 . SING C4 C5 no N 15 . 17220 GCH 16 . SING C4 H4 no N 16 . 17220 GCH 17 . SING C4 H5 no N 17 . 17220 GCH 18 . SING C5 H2 no N 18 . 17220 GCH 19 . SING C5 H3 no N 19 . 17220 GCH 20 . SING C6 H6 no N 20 . 17220 GCH 21 . SING C6 H7 no N 21 . 17220 GCH 22 . SING C6 H8 no N 22 . 17220 GCH 23 . SING C7 C8 no N 23 . 17220 GCH 24 . SING C7 H17 no N 24 . 17220 GCH 25 . SING C7 H18 no N 25 . 17220 GCH 26 . SING C8 O1 no N 26 . 17220 GCH 27 . SING C8 C9 no N 27 . 17220 GCH 28 . SING C8 H16 no N 28 . 17220 GCH 29 . SING O1 H13 no N 29 . 17220 GCH 30 . SING C9 C10 no N 30 . 17220 GCH 31 . SING C9 C14 no N 31 . 17220 GCH 32 . SING C9 H15 no N 32 . 17220 GCH 33 . SING C10 C11 no N 33 . 17220 GCH 34 . SING C10 H14 no N 34 . 17220 GCH 35 . SING C11 C12 no N 35 . 17220 GCH 36 . SING C11 H41 no N 36 . 17220 GCH 37 . SING C11 H42 no N 37 . 17220 GCH 38 . SING C12 C13 no N 38 . 17220 GCH 39 . SING C12 O3 no N 39 . 17220 GCH 40 . SING C12 H40 no N 40 . 17220 GCH 41 . SING C13 C14 no N 41 . 17220 GCH 42 . SING C13 C17 no N 42 . 17220 GCH 43 . SING C13 C23 no N 43 . 17220 GCH 44 . SING C14 C15 no N 44 . 17220 GCH 45 . SING C14 H35 no N 45 . 17220 GCH 46 . SING C15 C16 no N 46 . 17220 GCH 47 . SING C15 H33 no N 47 . 17220 GCH 48 . SING C15 H34 no N 48 . 17220 GCH 49 . SING C16 C17 no N 49 . 17220 GCH 50 . SING C16 H31 no N 50 . 17220 GCH 51 . SING C16 H32 no N 51 . 17220 GCH 52 . SING C17 C18 no N 52 . 17220 GCH 53 . SING C17 H30 no N 53 . 17220 GCH 54 . SING C18 C19 no N 54 . 17220 GCH 55 . SING C18 C20 no N 55 . 17220 GCH 56 . SING C18 H29 no N 56 . 17220 GCH 57 . SING C19 H19 no N 57 . 17220 GCH 58 . SING C19 H20 no N 58 . 17220 GCH 59 . SING C19 H21 no N 59 . 17220 GCH 60 . SING C20 C21 no N 60 . 17220 GCH 61 . SING C20 H27 no N 61 . 17220 GCH 62 . SING C20 H28 no N 62 . 17220 GCH 63 . SING C21 C22 no N 63 . 17220 GCH 64 . SING C21 H25 no N 64 . 17220 GCH 65 . SING C21 H26 no N 65 . 17220 GCH 66 . SING C22 N no N 66 . 17220 GCH 67 . DOUB C22 O2 no N 67 . 17220 GCH 68 . SING N CA no N 68 . 17220 GCH 69 . SING N H24 no N 69 . 17220 GCH 70 . SING CA C24 no N 70 . 17220 GCH 71 . SING CA H22 no N 71 . 17220 GCH 72 . SING CA H23 no N 72 . 17220 GCH 73 . SING C23 H36 no N 73 . 17220 GCH 74 . SING C23 H37 no N 74 . 17220 GCH 75 . SING C23 H38 no N 75 . 17220 GCH 76 . SING O3 H39 no N 76 . 17220 GCH 77 . SING C24 O4 no N 77 . 17220 GCH 78 . DOUB C24 O5 no N 78 . 17220 GCH 79 . SING O4 H43 no N 79 . 17220 GCH stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17220 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1M KOH or HCL were added to correct the pH' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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 GCH '[U-13C; U-15N]' . . 2 $entity_GCH . . . 0 10 mM . . . . 17220 1 2 BABP 'natural abundance' . . 1 $BABP . . 1.85 . . mM . . . . 17220 1 3 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17220 1 4 'potassium chloride' 'natural abundance' . . . . . . 135 . . mM . . . . 17220 1 5 'sodium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 17220 1 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17220 1 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17220 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 17220 _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 7.20 0.05 pH 17220 1 pressure ambient . atm 17220 1 temperature 293 . K 17220 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 17220 _Software.ID 1 _Software.Name VNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 17220 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17220 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 17220 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity _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 17220 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian Unity . 500 . . . 17220 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 17220 _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 '2D HCACO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17220 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 17220 _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 '2D HCACO' 1 $sample_1 isotropic 17220 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 $VNMR . . 17220 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 . . . . . . k0 . . 350 . s-1 . . . . . 17220 1 2 1 . 1 1 . . . . . . k1 350 . . . s-1 . . . . . 17220 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 17220 _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 '2D HCACO' 1 $sample_1 isotropic 17220 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 $VNMR . . 17220 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 1 1 . 1 1 . . . . . . . . . . . 'chemical shifts' Kd 0.00086 0.00003 M 17220 1 2 1 2 . 1 1 . . . . . . . . . . . 'chemical shifts' Kd 0.00015 0.0001 M 17220 1 3 1 3 . 1 1 . . . . . . . . . . . 'chemical shifts' Kd 0.00021 0.0004 M 17220 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 BABP 1 $BABP 17220 1 1 1 2 GCH 2 $entity_GCH 17220 1 2 1 1 BABP 1 $BABP 17220 1 2 1 2 GCH 2 $entity_GCH 17220 1 3 1 1 BABP 1 $BABP 17220 1 3 1 2 GCH 2 $entity_GCH 17220 1 stop_ save_