data_16761 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structue of the N-domain of Wilson disease protein: Distinct nucleotide-binding environment and effects of disease mutations ; _BMRB_accession_number 16761 _BMRB_flat_file_name bmr16761.str _Entry_type original _Submission_date 2010-03-03 _Accession_date 2010-03-03 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dmtriev Oleg . . 2 Tsivkovski Ruslan . . 3 Abildgaard Frits . . 4 Morgan Clinton T. . 5 Markley John L. . 6 Lutsenko Svetlana . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count binding_constants 1 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-03-24 original author . stop_ _Original_release_date 2010-03-24 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _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 _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16567646 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dmtriev Oleg . . 2 Tsivkovski Ruslan . . 3 Abildgaard Frits . . 4 Morgan Clinton T. . 5 Markley John L. . 6 Lutsenko Svetlana . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_volume 103 _Journal_issue 14 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5302 _Page_last 5307 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'ATP7B N-domain/ATP complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'ATP7B N-domain' $ATP7B ATP $ATP stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_ATP7B _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ATP7B _Molecular_mass . _Mol_thiol_state 'not reported' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 165 _Mol_residue_sequence ; AGHMVPRVMRVLLLGDVATL PLRKVLAVVGTAEASSEHPL GVAVTKYCKEELGTETLGYC TDFQAVPGCGIGCKVSNVEG ILAHSERPLSAPASHLNEAG SLPAEKDAVPQTFSVLIGNR EWLRRNGLTISSDVSDAMTD HEMKGQTAILVAIDGVLCGM IAIAD ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 GLY 3 HIS 4 MET 5 VAL 6 PRO 7 ARG 8 VAL 9 MET 10 ARG 11 VAL 12 LEU 13 LEU 14 LEU 15 GLY 16 ASP 17 VAL 18 ALA 19 THR 20 LEU 21 PRO 22 LEU 23 ARG 24 LYS 25 VAL 26 LEU 27 ALA 28 VAL 29 VAL 30 GLY 31 THR 32 ALA 33 GLU 34 ALA 35 SER 36 SER 37 GLU 38 HIS 39 PRO 40 LEU 41 GLY 42 VAL 43 ALA 44 VAL 45 THR 46 LYS 47 TYR 48 CYS 49 LYS 50 GLU 51 GLU 52 LEU 53 GLY 54 THR 55 GLU 56 THR 57 LEU 58 GLY 59 TYR 60 CYS 61 THR 62 ASP 63 PHE 64 GLN 65 ALA 66 VAL 67 PRO 68 GLY 69 CYS 70 GLY 71 ILE 72 GLY 73 CYS 74 LYS 75 VAL 76 SER 77 ASN 78 VAL 79 GLU 80 GLY 81 ILE 82 LEU 83 ALA 84 HIS 85 SER 86 GLU 87 ARG 88 PRO 89 LEU 90 SER 91 ALA 92 PRO 93 ALA 94 SER 95 HIS 96 LEU 97 ASN 98 GLU 99 ALA 100 GLY 101 SER 102 LEU 103 PRO 104 ALA 105 GLU 106 LYS 107 ASP 108 ALA 109 VAL 110 PRO 111 GLN 112 THR 113 PHE 114 SER 115 VAL 116 LEU 117 ILE 118 GLY 119 ASN 120 ARG 121 GLU 122 TRP 123 LEU 124 ARG 125 ARG 126 ASN 127 GLY 128 LEU 129 THR 130 ILE 131 SER 132 SER 133 ASP 134 VAL 135 SER 136 ASP 137 ALA 138 MET 139 THR 140 ASP 141 HIS 142 GLU 143 MET 144 LYS 145 GLY 146 GLN 147 THR 148 ALA 149 ILE 150 LEU 151 VAL 152 ALA 153 ILE 154 ASP 155 GLY 156 VAL 157 LEU 158 CYS 159 GLY 160 MET 161 ILE 162 ALA 163 ILE 164 ALA 165 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-05 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2ARF "Solution Structure Of The Wilson Atpase N-Domain In The Presence Of Atp" 100.00 165 100.00 100.00 3.80e-115 DBJ BAD92698 "ATPase, Cu++ transporting, beta polypeptide isoform a variant [Homo sapiens]" 98.79 662 98.77 98.77 2.09e-107 DBJ BAG63463 "unnamed protein product [Homo sapiens]" 70.30 676 97.41 99.14 1.70e-71 GB AAA79212 "ORF [Homo sapiens]" 98.79 762 99.39 99.39 4.26e-107 GB AAA92667 "copper transporting ATPase [Homo sapiens]" 98.79 1465 99.39 99.39 5.83e-103 GB AAB52902 "ATP7B [Homo sapiens]" 98.79 1465 98.77 98.77 2.42e-102 GB AAI17201 "ATP7B protein [Homo sapiens]" 98.79 1035 99.39 99.39 1.98e-104 GB AAI43974 "ATP7B protein [Homo sapiens]" 98.79 1400 98.77 98.77 2.01e-102 PIR S40525 "copper-transporting ATPase (EC 3.6.1.-) beta chain - human" 98.79 1411 97.55 97.55 1.27e-100 PRF 2001422A "Cu transporting ATPase P" 98.79 1411 97.55 97.55 1.33e-100 REF NP_000044 "copper-transporting ATPase 2 isoform a [Homo sapiens]" 98.79 1465 99.39 99.39 5.88e-103 REF NP_001005918 "copper-transporting ATPase 2 isoform b [Homo sapiens]" 98.79 1258 99.39 99.39 1.50e-103 REF NP_001230111 "copper-transporting ATPase 2 isoform c [Homo sapiens]" 98.79 1354 99.39 99.39 2.70e-103 REF XP_001103242 "PREDICTED: copper-transporting ATPase 2 [Macaca mulatta]" 98.79 1512 97.55 98.16 7.89e-101 REF XP_003270167 "PREDICTED: LOW QUALITY PROTEIN: copper-transporting ATPase 2 [Nomascus leucogenys]" 98.79 1466 96.93 96.93 1.73e-100 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 5.88e-103 stop_ save_ ############# # Ligands # ############# save_ATP _Saveframe_category ligand _Mol_type non-polymer _Name_common "ATP (ADENOSINE-5'-TRIPHOSPHATE)" _BMRB_code . _PDB_code ATP _Molecular_mass 507.181 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _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 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons PG PG P . 0 . ? O1G O1G O . 0 . ? O2G O2G O . 0 . ? O3G O3G O . 0 . ? PB PB P . 0 . ? O1B O1B O . 0 . ? O2B O2B O . 0 . ? O3B O3B O . 0 . ? PA PA P . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? O3A O3A O . 0 . ? O5' O5' O . 0 . ? C5' C5' C . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? C2' C2' C . 0 . ? O2' O2' O . 0 . ? C1' C1' C . 0 . ? N9 N9 N . 0 . ? C8 C8 C . 0 . ? N7 N7 N . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? N6 N6 N . 0 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? HOG2 HOG2 H . 0 . ? HOG3 HOG3 H . 0 . ? HOB2 HOB2 H . 0 . ? HOA2 HOA2 H . 0 . ? H5'1 H5'1 H . 0 . ? H5'2 H5'2 H . 0 . ? H4' H4' H . 0 . ? H3' H3' H . 0 . ? HO3' HO3' H . 0 . ? H2' H2' H . 0 . ? HO2' HO2' H . 0 . ? H1' H1' H . 0 . ? H8 H8 H . 0 . ? HN61 HN61 H . 0 . ? HN62 HN62 H . 0 . ? H2 H2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB PG O1G ? ? SING PG O2G ? ? SING PG O3G ? ? SING PG O3B ? ? SING O2G HOG2 ? ? SING O3G HOG3 ? ? DOUB PB O1B ? ? SING PB O2B ? ? SING PB O3B ? ? SING PB O3A ? ? SING O2B HOB2 ? ? DOUB PA O1A ? ? SING PA O2A ? ? SING PA O3A ? ? SING PA O5' ? ? SING O2A HOA2 ? ? SING O5' C5' ? ? SING C5' C4' ? ? SING C5' H5'1 ? ? SING C5' H5'2 ? ? SING C4' O4' ? ? SING C4' C3' ? ? SING C4' H4' ? ? SING O4' C1' ? ? SING C3' O3' ? ? SING C3' C2' ? ? SING C3' H3' ? ? SING O3' HO3' ? ? SING C2' O2' ? ? SING C2' C1' ? ? SING C2' H2' ? ? SING O2' HO2' ? ? SING C1' N9 ? ? SING C1' H1' ? ? SING N9 C8 ? ? SING N9 C4 ? ? DOUB C8 N7 ? ? SING C8 H8 ? ? SING N7 C5 ? ? SING C5 C6 ? ? DOUB C5 C4 ? ? SING C6 N6 ? ? DOUB C6 N1 ? ? SING N6 HN61 ? ? SING N6 HN62 ? ? SING N1 C2 ? ? DOUB C2 N3 ? ? SING C2 H2 ? ? SING N3 C4 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ATP7B Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $ATP7B 'recombinant technology' . Escherichia coli Bl21 pTYB12NABD stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling 'sodium hydrogen phosphate' 50 mM . . 'natural abundance' DTT 5 mM . . 'natural abundance' 'sodium azide' 50 uM . . 'natural abundance' $ATP7B . mM 0.5 1 'natural abundance' $ATP 5 mM . . 'natural abundance' H2O 100 % . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling 'sodium hydrogen phosphate' 50 mM . . 'natural abundance' DTT 5 mM . . 'natural abundance' 'sodium azide' 50 uM . . 'natural abundance' $ATP7B . mM 0.5 1 'natural abundance' H2O 100 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version . loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_MAPPER _Saveframe_category software _Name MAPPER _Version . loop_ _Vendor _Address _Electronic_address '(Guntert, P., Salzmann, M., Braun, D. & Wuthrich, K., 2000)' . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'distance constraints' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'room temperature specified for incubation' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 . pH pressure 1 . atm temperature 298 . K stop_ save_