Structure of PDB 3zq6 Chain B Binding Site BS01

Receptor Information
>3zq6 Chain B (length=288) Species: 145262 (Methanothermobacter thermautotrophicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AFKDLFKFNKGKTTFVFIGGKGGVGKTTISAATALWMARSGKKTLVISTD
PAHSLSDSLEREIGHTPTKITENLYAVEIDPEVAMEEYQAKDMLQDQMDM
ASMSPGIDEAAAFDQFLRYMTTDEYDIVIFDTAPTGHTLRLLSFPEIMDS
WVGKMIKIRRQIGSALQDMEATKKQINAAREVMSDPERTSFKMVVIPEEM
SIYESERAMKALEKYSIHADGVIVNQVLPEESDCEFCNARRKLQQERLKQ
IREKFSDKVVAEVPLLKKEAKGIETLEKIAEQLYGEPE
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 chain3zq6 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3zq6 A Conserved Archaeal Pathway for Tail-Anchored Membrane Protein Insertion.
Resolution2.107 Å
Binding residue
(original residue number in PDB)		K22 E232 M234
Binding residue
(residue number reindexed from 1)		K21 E198 M200
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) G24 G26 K27 T28 T29 D51
Catalytic site (residue number reindexed from 1) G23 G25 K26 T27 T28 D50
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
Biological Process
GO:0046685 response to arsenic-containing substance
GO:0071722 detoxification of arsenic-containing substance

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3zq6, PDBe:3zq6, PDBj:3zq6
PDBsum3zq6
PubMed21658170
UniProtO27555|ARSA_METTH Putative arsenical pump-driving ATPase (Gene Name=MTH_1511)

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