Structure of PDB 1ii0 Chain A Binding Site BS02

Receptor Information
>1ii0 Chain A (length=550) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQFLQNIPPYLFFTGKGGVGKTSISCATAIRLAEQGKRVLLVSTDPASNV
GQVFSQTIGNTIQAIASVPGLSALEIDPQAAAQQYRARIVDPIKGVLPDD
VVSSINEQLSGACTTEIAAFDEFTGLLTDASLLTRFDHIIFDTAPTGHTI
RLLQLPGAWSSFIDSNPEGASCLGPMAGLEKQREQYAYAVEALSDPKRTR
LVLVARLQKSTLQEVARTHLELAAIGLKNQYLVINGVLPKTEAANDTLAA
AIWEREQEALANLPADLAGLPTDTLFLQPVNMVGVSALSRLLSTQPRPDI
PSLSALVDDIARNEHGLIMLMGKGGVGKTTMAAAIAVRLADMGFDVHLTT
SDPALNNLQVSRIDPHEETERYRQHVLETKGKELDEAGKRLLEEDLRSPC
TEEIAVFQAFSRVIREAGKRFVVMDTAPTGHTLLLLDATTTPMMLLQDPE
RTKVLLVTLPETTPVLEAANLQADLERAGIHPWGWIINNSLSIADTRSPL
LRMRAQQELPQIESVKRQHASRVALVPVLASEPTGIDKLKQLAGHHHHHH
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 chain1ii0 Chain A Residue 590 [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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PDB1ii0 Conformational changes in four regions of the Escherichia coli ArsA ATPase link ATP hydrolysis to ion translocation.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G18 V19 G20 K21 T22 S23 N235 G236 L277 Q278 N281 M282 T502
Binding residue
(residue number reindexed from 1)		G18 V19 G20 K21 T22 S23 N235 G236 L277 Q278 N281 M282 T463
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) G18 G20 K21 T22 S23 D45 T502
Catalytic site (residue number reindexed from 1) G18 G20 K21 T22 S23 D45 T463
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:1ii0, PDBe:1ii0, PDBj:1ii0
PDBsum1ii0
PubMed11395509
UniProtP08690|ARSA1_ECOLX Arsenical pump-driving ATPase (Gene Name=arsA)

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