Structure of PDB 3ug7 Chain D Binding Site BS01

Receptor Information
>3ug7 Chain D (length=301) Species: 243232 (Methanocaldococcus jannaschii DSM 2661) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TKYIMFGGKGGVGKTTMSAATGVYLAEKGLKVVIVSTDPAHSLRDIFEQE
FGHEPTKVKGYDNLYVVEIDPQKAMEEYKEKLKAQIEENPFLGEMLEDQL
EMAALSPGTDESAAFDVFLKYMDSNEFDVVIFDTAPTGHTLRFLGMPEVM
DKYMTKLIKLRKQMSGFMKMMKKLLPFDYDKMLEELEKMKERIVRARNIL
SDPERTAFRLVVIPEEMSILESERAMKALQKYGIPIDAVIVNQLIPEDVQ
CDFCRARRELQLKRLEMIKEKFGDKVIAYVPLLRTEAKGIETLKQIAKIL
Y
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain3ug7 Chain D Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3ug7 Tail-anchor targeting by a Get3 tetramer: the structure of an archaeal homologue.
Resolution2.901 Å
Binding residue
(original residue number in PDB)		G35 G36 G38 K39 T40 T41 N274 Q275 L315
Binding residue
(residue number reindexed from 1)		G10 G11 G13 K14 T15 T16 N242 Q243 L283
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) G36 G38 K39 T40 T41 D63
Catalytic site (residue number reindexed from 1) G11 G13 K14 T15 T16 D38
Enzyme Commision number 7.3.2.7: arsenite-transporting ATPase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0015446 ATPase-coupled arsenite transmembrane transporter activity
GO:0016887 ATP hydrolysis activity
GO:0042802 identical protein binding
Biological Process
GO:0046685 response to arsenic-containing substance
GO:0071722 detoxification of arsenic-containing substance

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Molecular Function
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Biological Process
External links
PDB RCSB:3ug7, PDBe:3ug7, PDBj:3ug7
PDBsum3ug7
PubMed22124326
UniProtQ58542|ARSA_METJA Putative arsenical pump-driving ATPase (Gene Name=MJ1142)

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