Structure of PDB 1ihu Chain A Binding Site BS03

Receptor Information
>1ihu Chain A (length=540) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQFLQNIPPYLFFTGKGGVGKTSISCATAIRLAEQGKRVLLVSTDPASNV
GQVFSQTIGNTIQAIASVPGLSALEIDPQAAAQQYRARIVDPIKGVLPDD
VVSSINEQLSGACTTEIAAFDEFTGLLTDASLLTRFDHIIFDTAPTGHTI
RLLQLPGAWSSFIASCLGPMAGLEKQREQYAYAVEALSDPKRTRLVLVAR
LQKSTLQEVARTHLELAAIGLKNQYLVINGVLPKTEAANDTLAAAIWERE
QEALANLPADLAGLPTDTLFLQPVNMVGVSALSRLLSTQPQRPDIPSLSA
LVDDIARNEHGLIMLMGKGGVGKTTMAAAIAVRLADMGFDVHLTTSDPAN
NLQVSRIDPHEETERYRQHVLETKGKELDEAGKRLLEEDLRSPCTEEIAV
FQAFSRVIREAGKRFVVMDTAPTGHTLLLLDATTPMMLLQDPERTKVLLV
TLPETTPVLEAANLQADLERAGIHPWGWIINNSLSIADTRSPLLRMRAQQ
ELPQIESVKRQHASRVALVPVLASEPTGIDKLKQLAGHHH
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 chain1ihu Chain A Residue 591 [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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PDB1ihu Conformational changes in four regions of the Escherichia coli ArsA ATPase link ATP hydrolysis to ion translocation.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		G337 G339 K340 T341 T342 N527 N528 L568 E571 P572
Binding residue
(residue number reindexed from 1)		G320 G322 K323 T324 T325 N481 N482 L522 E525 P526
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K16 G18 G20 K21 T22 S23 D45 A47 T502
Catalytic site (residue number reindexed from 1) K16 G18 G20 K21 T22 S23 D45 A47 T456
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:1ihu, PDBe:1ihu, PDBj:1ihu
PDBsum1ihu
PubMed11395509
UniProtP08690|ARSA1_ECOLX Arsenical pump-driving ATPase (Gene Name=arsA)

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