Structure of PDB 1ii9 Chain A Binding Site BS03

Receptor Information
>1ii9 Chain A (length=544) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQFLQNIPPYLFFTGKGGVGKTSISCATAIRLAEQGKRVLLVSTDPASNV
GQVFSQTIGNTIQAIASVPGLSALEIDPQAAAQQYRARIVDPIKGVLPDD
VVSSINEQLSGACTTEIAAFDEFTGLLTDASLLTRFDHIIFDTAPTGHTI
RLLQLPGAWSSFIDSCLGPMAGLEKQREQYAYAVEALSDPKRTRLVLVAR
LQKSTLQEVARTHLELAAIGLKNQYLVINGVLPKTEAANDTLAAAIWERE
QEALANLPADLAGLPTDTLFLQPVNMVGVSALSRLLSTQRPDIPSLSALV
DDIARNEHGLIMLMGKGGVGKTTMAAAIAVRLADMGFDVHLTTSDPAAHL
NNLQVSRIDPHEETERYRQHVLETKGKELDEAGKRLLEEDLRSPCTEEIA
VFQAFSRVIREAGKRFVVMDTAPTGHTLLLLDATTPMMLLQDPERTKVLL
VTLPETTPVLEAANLQADLERAGIHPWGWIINNSLSIADTRSPLLRMRAQ
QELPQIESVKRQHASRVALVPVLASEPTGIDKLKQLAGHHHHHH
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain1ii9 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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PDB1ii9 Conformational changes in four regions of the Escherichia coli ArsA ATPase link ATP hydrolysis to ion translocation.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		G336 G337 G339 K340 T341 T342 N527 N528 L568 P572
Binding residue
(residue number reindexed from 1)		G317 G318 G320 K321 T322 T323 N482 N483 L523 P527
Annotation score3
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 T457
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:1ii9, PDBe:1ii9, PDBj:1ii9
PDBsum1ii9
PubMed11395509
UniProtP08690|ARSA1_ECOLX Arsenical pump-driving ATPase (Gene Name=arsA)

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