Structure of PDB 1ii9 Chain B Binding Site BS03

Receptor Information
>1ii9 Chain B (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
RLLQLPGAWSSFIDSEGASCLGPMAGLEKQREQYAYAVEALSDPKRTRLV
LVARLQKSTLQEVARTHLELAAIGLKNQYLVINGVLPKTEAANDTLAAAI
WEREQEALANLPADLAGLPTDTLFLQPVNMVGVSALSRLLSTQQQRPDIP
SLSALVDDIARNEHGLIMLMGKGGVGKTTMAAAIAVRLADMGFDVHLTTS
DPAALNNLQVSRIDPHEETERYRQHVLETKGKELDEAGKRLLEEDLRSPC
TEEIAVFQAFSRVIREAGKRFVVMDTAPTGHTLLLLDATTTPMMLLQDPE
RTKVLLVTLPETTPVLEAANLQADLERAGIHPWGWIINNSLSIADTRSPL
LRMRAQQELPQIESVKRQHASRVALVPVLASEPTGIDKLKQLAGHHHHHH
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 B Residue 1591 [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)		G1336 G1337 V1338 G1339 K1340 T1341 T1342 N1527 N1528 L1568 P1572
Binding residue
(residue number reindexed from 1)		G323 G324 V325 G326 K327 T328 T329 N488 N489 L529 P533
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) K1016 G1018 G1020 K1021 T1022 S1023 D1045 A1047 T1502
Catalytic site (residue number reindexed from 1) K16 G18 G20 K21 T22 S23 D45 A47 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:1ii9, PDBe:1ii9, PDBj:1ii9
PDBsum1ii9
PubMed11395509
UniProtP08690|ARSA1_ECOLX Arsenical pump-driving ATPase (Gene Name=arsA)

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