data_16761 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16761 _Entry.Title ; Solution structue of the N-domain of Wilson disease protein: Distinct nucleotide-binding environment and effects of disease mutations ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-03-03 _Entry.Accession_date 2010-03-03 _Entry.Last_release_date 2010-03-24 _Entry.Original_release_date 2010-03-24 _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 Oleg Dmtriev . . . 16761 2 Ruslan Tsivkovski . . . 16761 3 Frits Abildgaard . . . 16761 4 Clinton Morgan . T. . 16761 5 John Markley . L. . 16761 6 Svetlana Lutsenko . . . 16761 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID 'binding constants' 1 16761 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'binding constants' 1 16761 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 . . 2010-03-24 2010-03-03 original author . 16761 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16761 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16567646 _Citation.Full_citation . _Citation.Title 'Solution structure of the N-domain of Wilson disease protein: Distinct nucleotide-binding environment and effects of disease mutations' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full . _Citation.Journal_volume 103 _Citation.Journal_issue 14 _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 5302 _Citation.Page_last 5307 _Citation.Year 2006 _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 Oleg Dmtriev . . . 16761 1 2 Ruslan Tsivkovski . . . 16761 1 3 Frits Abildgaard . . . 16761 1 4 Clinton Morgan . T. . 16761 1 5 John Markley . L. . 16761 1 6 Svetlana Lutsenko . . . 16761 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16761 _Assembly.ID 1 _Assembly.Name 'ATP7B N-domain/ATP 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 'ATP7B N-domain' 1 $ATP7B A . yes native no no . . . 16761 1 2 ATP 2 $ATP B . yes native no no . . . 16761 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ATP7B _Entity.Sf_category entity _Entity.Sf_framecode ATP7B _Entity.Entry_ID 16761 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ATP7B _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 ; AGHMVPRVMRVLLLGDVATL PLRKVLAVVGTAEASSEHPL GVAVTKYCKEELGTETLGYC TDFQAVPGCGIGCKVSNVEG ILAHSERPLSAPASHLNEAG SLPAEKDAVPQTFSVLIGNR EWLRRNGLTISSDVSDAMTD HEMKGQTAILVAIDGVLCGM IAIAD ; _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 165 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment N-Domain _Entity.Mutation I1A,T2G,G4M _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2ARF . "Solution Structure Of The Wilson Atpase N-Domain In The Presence Of Atp" . . . . . 100.00 165 100.00 100.00 5.54e-115 . . . . 16761 1 2 no DBJ BAD92698 . "ATPase, Cu++ transporting, beta polypeptide isoform a variant [Homo sapiens]" . . . . . 98.79 662 98.77 98.77 3.05e-107 . . . . 16761 1 3 no DBJ BAG63463 . "unnamed protein product [Homo sapiens]" . . . . . 70.30 676 97.41 99.14 2.48e-71 . . . . 16761 1 4 no GB AAA79212 . "ORF [Homo sapiens]" . . . . . 98.79 762 99.39 99.39 6.20e-107 . . . . 16761 1 5 no GB AAA92667 . "copper transporting ATPase [Homo sapiens]" . . . . . 98.79 1465 99.39 99.39 8.49e-103 . . . . 16761 1 6 no GB AAB52902 . "ATP7B [Homo sapiens]" . . . . . 98.79 1465 98.77 98.77 3.53e-102 . . . . 16761 1 7 no GB AAI17201 . "ATP7B protein [Homo sapiens]" . . . . . 98.79 1035 99.39 99.39 2.89e-104 . . . . 16761 1 8 no GB AAI43974 . "ATP7B protein [Homo sapiens]" . . . . . 98.79 1400 98.77 98.77 2.93e-102 . . . . 16761 1 9 no PIR S40525 . "copper-transporting ATPase (EC 3.6.1.-) beta chain - human" . . . . . 98.79 1411 97.55 97.55 1.85e-100 . . . . 16761 1 10 no PRF 2001422A . "Cu transporting ATPase P" . . . . . 98.79 1411 97.55 97.55 1.94e-100 . . . . 16761 1 11 no REF NP_000044 . "copper-transporting ATPase 2 isoform a [Homo sapiens]" . . . . . 98.79 1465 99.39 99.39 8.58e-103 . . . . 16761 1 12 no REF NP_001005918 . "copper-transporting ATPase 2 isoform b [Homo sapiens]" . . . . . 98.79 1258 99.39 99.39 2.18e-103 . . . . 16761 1 13 no REF NP_001230111 . "copper-transporting ATPase 2 isoform c [Homo sapiens]" . . . . . 98.79 1354 99.39 99.39 3.93e-103 . . . . 16761 1 14 no REF XP_001103242 . "PREDICTED: copper-transporting ATPase 2 [Macaca mulatta]" . . . . . 98.79 1512 97.55 98.16 1.15e-100 . . . . 16761 1 15 no REF XP_003270167 . "PREDICTED: LOW QUALITY PROTEIN: copper-transporting ATPase 2 [Nomascus leucogenys]" . . . . . 98.79 1466 96.93 96.93 2.52e-100 . . . . 16761 1 16 no SP P35670 . "RecName: Full=Copper-transporting ATPase 2; AltName: Full=Copper pump 2; AltName: Full=Wilson disease-associated protein; Conta" . . . . . 98.79 1465 99.39 99.39 8.58e-103 . . . . 16761 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 . 16761 1 2 . GLY . 16761 1 3 . HIS . 16761 1 4 . MET . 16761 1 5 . VAL . 16761 1 6 . PRO . 16761 1 7 . ARG . 16761 1 8 . VAL . 16761 1 9 . MET . 16761 1 10 . ARG . 16761 1 11 . VAL . 16761 1 12 . LEU . 16761 1 13 . LEU . 16761 1 14 . LEU . 16761 1 15 . GLY . 16761 1 16 . ASP . 16761 1 17 . VAL . 16761 1 18 . ALA . 16761 1 19 . THR . 16761 1 20 . LEU . 16761 1 21 . PRO . 16761 1 22 . LEU . 16761 1 23 . ARG . 16761 1 24 . LYS . 16761 1 25 . VAL . 16761 1 26 . LEU . 16761 1 27 . ALA . 16761 1 28 . VAL . 16761 1 29 . VAL . 16761 1 30 . GLY . 16761 1 31 . THR . 16761 1 32 . ALA . 16761 1 33 . GLU . 16761 1 34 . ALA . 16761 1 35 . SER . 16761 1 36 . SER . 16761 1 37 . GLU . 16761 1 38 . HIS . 16761 1 39 . PRO . 16761 1 40 . LEU . 16761 1 41 . GLY . 16761 1 42 . VAL . 16761 1 43 . ALA . 16761 1 44 . VAL . 16761 1 45 . THR . 16761 1 46 . LYS . 16761 1 47 . TYR . 16761 1 48 . CYS . 16761 1 49 . LYS . 16761 1 50 . GLU . 16761 1 51 . GLU . 16761 1 52 . LEU . 16761 1 53 . GLY . 16761 1 54 . THR . 16761 1 55 . GLU . 16761 1 56 . THR . 16761 1 57 . LEU . 16761 1 58 . GLY . 16761 1 59 . TYR . 16761 1 60 . CYS . 16761 1 61 . THR . 16761 1 62 . ASP . 16761 1 63 . PHE . 16761 1 64 . GLN . 16761 1 65 . ALA . 16761 1 66 . VAL . 16761 1 67 . PRO . 16761 1 68 . GLY . 16761 1 69 . CYS . 16761 1 70 . GLY . 16761 1 71 . ILE . 16761 1 72 . GLY . 16761 1 73 . CYS . 16761 1 74 . LYS . 16761 1 75 . VAL . 16761 1 76 . SER . 16761 1 77 . ASN . 16761 1 78 . VAL . 16761 1 79 . GLU . 16761 1 80 . GLY . 16761 1 81 . ILE . 16761 1 82 . LEU . 16761 1 83 . ALA . 16761 1 84 . HIS . 16761 1 85 . SER . 16761 1 86 . GLU . 16761 1 87 . ARG . 16761 1 88 . PRO . 16761 1 89 . LEU . 16761 1 90 . SER . 16761 1 91 . ALA . 16761 1 92 . PRO . 16761 1 93 . ALA . 16761 1 94 . SER . 16761 1 95 . HIS . 16761 1 96 . LEU . 16761 1 97 . ASN . 16761 1 98 . GLU . 16761 1 99 . ALA . 16761 1 100 . GLY . 16761 1 101 . SER . 16761 1 102 . LEU . 16761 1 103 . PRO . 16761 1 104 . ALA . 16761 1 105 . GLU . 16761 1 106 . LYS . 16761 1 107 . ASP . 16761 1 108 . ALA . 16761 1 109 . VAL . 16761 1 110 . PRO . 16761 1 111 . GLN . 16761 1 112 . THR . 16761 1 113 . PHE . 16761 1 114 . SER . 16761 1 115 . VAL . 16761 1 116 . LEU . 16761 1 117 . ILE . 16761 1 118 . GLY . 16761 1 119 . ASN . 16761 1 120 . ARG . 16761 1 121 . GLU . 16761 1 122 . TRP . 16761 1 123 . LEU . 16761 1 124 . ARG . 16761 1 125 . ARG . 16761 1 126 . ASN . 16761 1 127 . GLY . 16761 1 128 . LEU . 16761 1 129 . THR . 16761 1 130 . ILE . 16761 1 131 . SER . 16761 1 132 . SER . 16761 1 133 . ASP . 16761 1 134 . VAL . 16761 1 135 . SER . 16761 1 136 . ASP . 16761 1 137 . ALA . 16761 1 138 . MET . 16761 1 139 . THR . 16761 1 140 . ASP . 16761 1 141 . HIS . 16761 1 142 . GLU . 16761 1 143 . MET . 16761 1 144 . LYS . 16761 1 145 . GLY . 16761 1 146 . GLN . 16761 1 147 . THR . 16761 1 148 . ALA . 16761 1 149 . ILE . 16761 1 150 . LEU . 16761 1 151 . VAL . 16761 1 152 . ALA . 16761 1 153 . ILE . 16761 1 154 . ASP . 16761 1 155 . GLY . 16761 1 156 . VAL . 16761 1 157 . LEU . 16761 1 158 . CYS . 16761 1 159 . GLY . 16761 1 160 . MET . 16761 1 161 . ILE . 16761 1 162 . ALA . 16761 1 163 . ILE . 16761 1 164 . ALA . 16761 1 165 . ASP . 16761 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 16761 1 . GLY 2 2 16761 1 . HIS 3 3 16761 1 . MET 4 4 16761 1 . VAL 5 5 16761 1 . PRO 6 6 16761 1 . ARG 7 7 16761 1 . VAL 8 8 16761 1 . MET 9 9 16761 1 . ARG 10 10 16761 1 . VAL 11 11 16761 1 . LEU 12 12 16761 1 . LEU 13 13 16761 1 . LEU 14 14 16761 1 . GLY 15 15 16761 1 . ASP 16 16 16761 1 . VAL 17 17 16761 1 . ALA 18 18 16761 1 . THR 19 19 16761 1 . LEU 20 20 16761 1 . PRO 21 21 16761 1 . LEU 22 22 16761 1 . ARG 23 23 16761 1 . LYS 24 24 16761 1 . VAL 25 25 16761 1 . LEU 26 26 16761 1 . ALA 27 27 16761 1 . VAL 28 28 16761 1 . VAL 29 29 16761 1 . GLY 30 30 16761 1 . THR 31 31 16761 1 . ALA 32 32 16761 1 . GLU 33 33 16761 1 . ALA 34 34 16761 1 . SER 35 35 16761 1 . SER 36 36 16761 1 . GLU 37 37 16761 1 . HIS 38 38 16761 1 . PRO 39 39 16761 1 . LEU 40 40 16761 1 . GLY 41 41 16761 1 . VAL 42 42 16761 1 . ALA 43 43 16761 1 . VAL 44 44 16761 1 . THR 45 45 16761 1 . LYS 46 46 16761 1 . TYR 47 47 16761 1 . CYS 48 48 16761 1 . LYS 49 49 16761 1 . GLU 50 50 16761 1 . GLU 51 51 16761 1 . LEU 52 52 16761 1 . GLY 53 53 16761 1 . THR 54 54 16761 1 . GLU 55 55 16761 1 . THR 56 56 16761 1 . LEU 57 57 16761 1 . GLY 58 58 16761 1 . TYR 59 59 16761 1 . CYS 60 60 16761 1 . THR 61 61 16761 1 . ASP 62 62 16761 1 . PHE 63 63 16761 1 . GLN 64 64 16761 1 . ALA 65 65 16761 1 . VAL 66 66 16761 1 . PRO 67 67 16761 1 . GLY 68 68 16761 1 . CYS 69 69 16761 1 . GLY 70 70 16761 1 . ILE 71 71 16761 1 . GLY 72 72 16761 1 . CYS 73 73 16761 1 . LYS 74 74 16761 1 . VAL 75 75 16761 1 . SER 76 76 16761 1 . ASN 77 77 16761 1 . VAL 78 78 16761 1 . GLU 79 79 16761 1 . GLY 80 80 16761 1 . ILE 81 81 16761 1 . LEU 82 82 16761 1 . ALA 83 83 16761 1 . HIS 84 84 16761 1 . SER 85 85 16761 1 . GLU 86 86 16761 1 . ARG 87 87 16761 1 . PRO 88 88 16761 1 . LEU 89 89 16761 1 . SER 90 90 16761 1 . ALA 91 91 16761 1 . PRO 92 92 16761 1 . ALA 93 93 16761 1 . SER 94 94 16761 1 . HIS 95 95 16761 1 . LEU 96 96 16761 1 . ASN 97 97 16761 1 . GLU 98 98 16761 1 . ALA 99 99 16761 1 . GLY 100 100 16761 1 . SER 101 101 16761 1 . LEU 102 102 16761 1 . PRO 103 103 16761 1 . ALA 104 104 16761 1 . GLU 105 105 16761 1 . LYS 106 106 16761 1 . ASP 107 107 16761 1 . ALA 108 108 16761 1 . VAL 109 109 16761 1 . PRO 110 110 16761 1 . GLN 111 111 16761 1 . THR 112 112 16761 1 . PHE 113 113 16761 1 . SER 114 114 16761 1 . VAL 115 115 16761 1 . LEU 116 116 16761 1 . ILE 117 117 16761 1 . GLY 118 118 16761 1 . ASN 119 119 16761 1 . ARG 120 120 16761 1 . GLU 121 121 16761 1 . TRP 122 122 16761 1 . LEU 123 123 16761 1 . ARG 124 124 16761 1 . ARG 125 125 16761 1 . ASN 126 126 16761 1 . GLY 127 127 16761 1 . LEU 128 128 16761 1 . THR 129 129 16761 1 . ILE 130 130 16761 1 . SER 131 131 16761 1 . SER 132 132 16761 1 . ASP 133 133 16761 1 . VAL 134 134 16761 1 . SER 135 135 16761 1 . ASP 136 136 16761 1 . ALA 137 137 16761 1 . MET 138 138 16761 1 . THR 139 139 16761 1 . ASP 140 140 16761 1 . HIS 141 141 16761 1 . GLU 142 142 16761 1 . MET 143 143 16761 1 . LYS 144 144 16761 1 . GLY 145 145 16761 1 . GLN 146 146 16761 1 . THR 147 147 16761 1 . ALA 148 148 16761 1 . ILE 149 149 16761 1 . LEU 150 150 16761 1 . VAL 151 151 16761 1 . ALA 152 152 16761 1 . ILE 153 153 16761 1 . ASP 154 154 16761 1 . GLY 155 155 16761 1 . VAL 156 156 16761 1 . LEU 157 157 16761 1 . CYS 158 158 16761 1 . GLY 159 159 16761 1 . MET 160 160 16761 1 . ILE 161 161 16761 1 . ALA 162 162 16761 1 . ILE 163 163 16761 1 . ALA 164 164 16761 1 . ASP 165 165 16761 1 stop_ save_ save_ATP _Entity.Sf_category entity _Entity.Sf_framecode ATP _Entity.Entry_ID 16761 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name ATP _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID ATP _Entity.Nonpolymer_comp_label $chem_comp_ATP _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 . ATP . 16761 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 16761 _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 $ATP7B . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 16761 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 16761 _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 $ATP7B . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli Bl21 . . . . . . . . . . . . . . . pTYB12NABD . . . . . . 16761 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ATP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ATP _Chem_comp.Entry_ID 16761 _Chem_comp.ID ATP _Chem_comp.Provenance . _Chem_comp.Name ADENOSINE-5'-TRIPHOSPHATE _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ATP _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 ATP _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H16 N5 O13 P3' _Chem_comp.Formula_weight 507.181 _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 1B0U _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Nov 18 14:29:08 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 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 16761 ATP c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16761 ATP InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 InChI InChI 1.03 16761 ATP Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.341 16761 ATP Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O SMILES CACTVS 3.341 16761 ATP O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O SMILES ACDLabs 10.04 16761 ATP ZKHQWZAMYRWXGA-KQYNXXCUSA-N InChIKey InChI 1.03 16761 ATP 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 '[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16761 ATP 'adenosine 5'-(tetrahydrogen triphosphate)' 'SYSTEMATIC NAME' ACDLabs 10.04 16761 ATP 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 PG . PG . . P . . N 0 . . . . no no . . . . 46.107 . 45.182 . 56.950 . 1.200 -0.226 -6.850 1 . 16761 ATP O1G . O1G . . O . . N 0 . . . . no no . . . . 45.779 . 46.330 . 56.052 . 1.740 1.140 -6.672 2 . 16761 ATP O2G . O2G . . O . . N 0 . . . . no no . . . . 47.382 . 44.497 . 56.626 . 2.123 -1.036 -7.891 3 . 16761 ATP O3G . O3G . . O . . N 0 . . . . no no . . . . 45.972 . 45.530 . 58.375 . -0.302 -0.139 -7.421 4 . 16761 ATP PB . PB . . P . . R 0 . . . . no no . . . . 43.911 . 43.740 . 55.655 . 0.255 -0.130 -4.446 5 . 16761 ATP O1B . O1B . . O . . N 0 . . . . no no . . . . 42.975 . 42.722 . 55.986 . 0.810 1.234 -4.304 6 . 16761 ATP O2B . O2B . . O . . N 0 . . . . no no . . . . 43.603 . 44.767 . 54.678 . -1.231 -0.044 -5.057 7 . 16761 ATP O3B . O3B . . O . . N 0 . . . . no no . . . . 45.041 . 44.015 . 56.738 . 1.192 -0.990 -5.433 8 . 16761 ATP PA . PA . . P . . R 0 . . . . no no . . . . 45.228 . 42.669 . 53.257 . -0.745 0.068 -2.071 9 . 16761 ATP O1A . O1A . . O . . N 0 . . . . no no . . . . 46.380 . 43.396 . 52.788 . -2.097 0.143 -2.669 10 . 16761 ATP O2A . O2A . . O . . N 0 . . . . no no . . . . 44.183 . 42.190 . 52.351 . -0.125 1.549 -1.957 11 . 16761 ATP O3A . O3A . . O . . N 0 . . . . no no . . . . 44.917 . 42.716 . 54.789 . 0.203 -0.840 -3.002 12 . 16761 ATP O5' . O5' . . O . . N 0 . . . . no no . . . . 46.172 . 41.568 . 53.302 . -0.844 -0.587 -0.604 13 . 16761 ATP C5' . C5' . . C . . N 0 . . . . no no . . . . 46.609 . 40.422 . 53.542 . -1.694 0.260 0.170 14 . 16761 ATP C4' . C4' . . C . . R 0 . . . . no no . . . . 46.520 . 38.989 . 53.364 . -1.831 -0.309 1.584 15 . 16761 ATP O4' . O4' . . O . . N 0 . . . . no no . . . . 46.785 . 38.908 . 51.948 . -0.542 -0.355 2.234 16 . 16761 ATP C3' . C3' . . C . . S 0 . . . . no no . . . . 47.808 . 38.874 . 54.112 . -2.683 0.630 2.465 17 . 16761 ATP O3' . O3' . . O . . N 0 . . . . no no . . . . 47.713 . 38.357 . 55.423 . -4.033 0.165 2.534 18 . 16761 ATP C2' . C2' . . C . . R 0 . . . . no no . . . . 48.719 . 38.116 . 53.139 . -2.011 0.555 3.856 19 . 16761 ATP O2' . O2' . . O . . N 0 . . . . no no . . . . 48.632 . 36.737 . 53.425 . -2.926 0.043 4.827 20 . 16761 ATP C1' . C1' . . C . . R 0 . . . . no no . . . . 48.133 . 38.409 . 51.721 . -0.830 -0.418 3.647 21 . 16761 ATP N9 . N9 . . N . . N 0 . . . . yes no . . . . 48.846 . 39.464 . 50.986 . 0.332 0.015 4.425 22 . 16761 ATP C8 . C8 . . C . . N 0 . . . . yes no . . . . 48.616 . 40.842 . 50.945 . 1.302 0.879 4.012 23 . 16761 ATP N7 . N7 . . N . . N 0 . . . . yes no . . . . 49.425 . 41.489 . 50.165 . 2.184 1.042 4.955 24 . 16761 ATP C5 . C5 . . C . . N 0 . . . . yes no . . . . 50.232 . 40.470 . 49.664 . 1.833 0.300 6.033 25 . 16761 ATP C6 . C6 . . C . . N 0 . . . . yes no . . . . 51.308 . 40.466 . 48.731 . 2.391 0.077 7.303 26 . 16761 ATP N6 . N6 . . N . . N 0 . . . . no no . . . . 51.721 . 41.568 . 48.129 . 3.564 0.706 7.681 27 . 16761 ATP N1 . N1 . . N . . N 0 . . . . yes no . . . . 51.912 . 39.274 . 48.447 . 1.763 -0.747 8.135 28 . 16761 ATP C2 . C2 . . C . . N 0 . . . . yes no . . . . 51.493 . 38.151 . 49.029 . 0.644 -1.352 7.783 29 . 16761 ATP N3 . N3 . . N . . N 0 . . . . yes no . . . . 50.491 . 38.016 . 49.900 . 0.088 -1.178 6.602 30 . 16761 ATP C4 . C4 . . C . . N 0 . . . . yes no . . . . 49.892 . 39.253 . 50.171 . 0.644 -0.371 5.704 31 . 16761 ATP HOG2 . HOG2 . . H . . N 0 . . . . no no . . . . 47.590 . 43.767 . 57.197 . 2.100 -0.546 -8.725 32 . 16761 ATP HOG3 . HOG3 . . H . . N 0 . . . . no no . . . . 46.180 . 44.800 . 58.946 . -0.616 -1.048 -7.522 33 . 16761 ATP HOB2 . HOB2 . . H . . N 0 . . . . no no . . . . 44.228 . 45.447 . 54.456 . -1.554 -0.952 -5.132 34 . 16761 ATP HOA2 . HOA2 . . H . . N 0 . . . . no no . . . . 43.423 . 41.710 . 52.660 . 0.752 1.455 -1.563 35 . 16761 ATP H5'1 . H5'1 . . H . . N 0 . . . . no no . . . . 47.666 . 40.570 . 53.221 . -2.678 0.312 -0.296 36 . 16761 ATP H5'2 . H5'2 . . H . . N 0 . . . . no no . . . . 46.587 . 40.459 . 54.656 . -1.263 1.259 0.221 37 . 16761 ATP H4' . H4' . . H . . N 0 . . . . no no . . . . 45.665 . 38.327 . 53.639 . -2.275 -1.304 1.550 38 . 16761 ATP H3' . H3' . . H . . N 0 . . . . no no . . . . 48.234 . 39.870 . 54.375 . -2.651 1.649 2.078 39 . 16761 ATP HO3' . HO3' . . H . . N 0 . . . . no no . . . . 48.532 . 38.283 . 55.898 . -4.515 0.788 3.094 40 . 16761 ATP H2' . H2' . . H . . N 0 . . . . no no . . . . 49.788 . 38.422 . 53.212 . -1.646 1.537 4.157 41 . 16761 ATP HO2' . HO2' . . H . . N 0 . . . . no no . . . . 49.196 . 36.267 . 52.822 . -3.667 0.662 4.867 42 . 16761 ATP H1' . H1' . . H . . N 0 . . . . no no . . . . 48.203 . 37.474 . 51.117 . -1.119 -1.430 3.931 43 . 16761 ATP H8 . H8 . . H . . N 0 . . . . no no . . . . 47.836 . 41.390 . 51.499 . 1.334 1.357 3.044 44 . 16761 ATP HN61 . HN61 . . H . . N 0 . . . . no no . . . . 52.491 . 41.565 . 47.460 . 3.938 0.548 8.562 45 . 16761 ATP HN62 . HN62 . . H . . N 0 . . . . no no . . . . 51.940 . 42.252 . 48.852 . 4.015 1.303 7.064 46 . 16761 ATP H2 . H2 . . H . . N 0 . . . . no no . . . . 52.036 . 37.229 . 48.759 . 0.166 -2.014 8.490 47 . 16761 ATP 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 . DOUB PG O1G no N 1 . 16761 ATP 2 . SING PG O2G no N 2 . 16761 ATP 3 . SING PG O3G no N 3 . 16761 ATP 4 . SING PG O3B no N 4 . 16761 ATP 5 . SING O2G HOG2 no N 5 . 16761 ATP 6 . SING O3G HOG3 no N 6 . 16761 ATP 7 . DOUB PB O1B no N 7 . 16761 ATP 8 . SING PB O2B no N 8 . 16761 ATP 9 . SING PB O3B no N 9 . 16761 ATP 10 . SING PB O3A no N 10 . 16761 ATP 11 . SING O2B HOB2 no N 11 . 16761 ATP 12 . DOUB PA O1A no N 12 . 16761 ATP 13 . SING PA O2A no N 13 . 16761 ATP 14 . SING PA O3A no N 14 . 16761 ATP 15 . SING PA O5' no N 15 . 16761 ATP 16 . SING O2A HOA2 no N 16 . 16761 ATP 17 . SING O5' C5' no N 17 . 16761 ATP 18 . SING C5' C4' no N 18 . 16761 ATP 19 . SING C5' H5'1 no N 19 . 16761 ATP 20 . SING C5' H5'2 no N 20 . 16761 ATP 21 . SING C4' O4' no N 21 . 16761 ATP 22 . SING C4' C3' no N 22 . 16761 ATP 23 . SING C4' H4' no N 23 . 16761 ATP 24 . SING O4' C1' no N 24 . 16761 ATP 25 . SING C3' O3' no N 25 . 16761 ATP 26 . SING C3' C2' no N 26 . 16761 ATP 27 . SING C3' H3' no N 27 . 16761 ATP 28 . SING O3' HO3' no N 28 . 16761 ATP 29 . SING C2' O2' no N 29 . 16761 ATP 30 . SING C2' C1' no N 30 . 16761 ATP 31 . SING C2' H2' no N 31 . 16761 ATP 32 . SING O2' HO2' no N 32 . 16761 ATP 33 . SING C1' N9 no N 33 . 16761 ATP 34 . SING C1' H1' no N 34 . 16761 ATP 35 . SING N9 C8 yes N 35 . 16761 ATP 36 . SING N9 C4 yes N 36 . 16761 ATP 37 . DOUB C8 N7 yes N 37 . 16761 ATP 38 . SING C8 H8 no N 38 . 16761 ATP 39 . SING N7 C5 yes N 39 . 16761 ATP 40 . SING C5 C6 yes N 40 . 16761 ATP 41 . DOUB C5 C4 yes N 41 . 16761 ATP 42 . SING C6 N6 no N 42 . 16761 ATP 43 . DOUB C6 N1 yes N 43 . 16761 ATP 44 . SING N6 HN61 no N 44 . 16761 ATP 45 . SING N6 HN62 no N 45 . 16761 ATP 46 . SING N1 C2 yes N 46 . 16761 ATP 47 . DOUB C2 N3 yes N 47 . 16761 ATP 48 . SING C2 H2 no N 48 . 16761 ATP 49 . SING N3 C4 yes N 49 . 16761 ATP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16761 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system H2O _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'sodium hydrogen phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 16761 1 2 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 16761 1 3 'sodium azide' 'natural abundance' . . . . . . 50 . . uM . . . . 16761 1 4 ATP7B 'natural abundance' . . 1 $ATP7B . . . 0.5 1 mM . . . . 16761 1 5 ATP 'natural abundance' . . 2 $ATP . . 5 . . mM . . . . 16761 1 6 H2O 'natural abundance' . . . . . . 100 . . % . . . . 16761 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16761 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system H2O _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'sodium hydrogen phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 16761 2 2 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 16761 2 3 'sodium azide' 'natural abundance' . . . . . . 50 . . uM . . . . 16761 2 4 ATP7B 'natural abundance' . . 1 $ATP7B . . . 0.5 1 mM . . . . 16761 2 5 H2O 'natural abundance' . . . . . . 100 . . % . . . . 16761 2 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 16761 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'room temperature specified for incubation' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.0 . pH 16761 1 pressure 1 . atm 16761 1 temperature 298 . K 16761 1 stop_ save_ ############################ # Computer software used # ############################ save_AutoAssign _Software.Sf_category software _Software.Sf_framecode AutoAssign _Software.Entry_ID 16761 _Software.ID 1 _Software.Name AutoAssign _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Zimmerman, Moseley, Kulikowski and Montelione' . . 16761 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 16761 1 stop_ save_ save_MAPPER _Software.Sf_category software _Software.Sf_framecode MAPPER _Software.Entry_ID 16761 _Software.ID 2 _Software.Name MAPPER _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID '(Guntert, P., Salzmann, M., Braun, D. & Wuthrich, K., 2000)' . . 16761 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 16761 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 16761 _Software.ID 3 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 16761 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16761 3 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 16761 _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' . . 16761 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'distance constraints' 16761 4 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 16761 _Software.ID 5 _Software.Name Molmol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 16761 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16761 5 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 16761 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 16761 _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 Avance . 600 . . . 16761 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 16761 _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 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16761 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16761 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 16761 _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 1H-15N HSQC' 1 $sample_1 isotropic 16761 1 2 '2D 1H-15N HSQC' 2 $sample_2 isotropic 16761 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 $AutoAssign . . 16761 1 2 $MAPPER . . 16761 1 3 $CYANA . . 16761 1 4 $CNS . . 16761 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 70 . uM 16761 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 'ATP7B N-domain' 1 $ATP7B 16761 1 1 1 2 ATP 2 $ATP 16761 1 stop_ save_