Structure of PDB 1p9w Chain A Binding Site BS02

Receptor Information
>1p9w Chain A (length=384) Species: 666 (Vibrio cholerae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDDFFSLAEELAPIIKLINAMLGEAIKEGASDIHIETFEKTLSIRFRVDG
VLREVLAPSRKLSSLLVSRVKVMAKLDIAEKRVPQDGRISLRIGAVDVRV
STMPSSHGERVVMRLLDKNATRLDLHSLGMTAHNHDNFRRLIKRPHGIIL
VTGPTGSGKSTTLYAGLQELNSSERNILTVEDPIEFDIDGIGQTQVNPRV
DMTFARGLRAILRQDPDVVMVGEIRDLETAQIAVQASLTGHLVMSTLHTN
TAVGAVTRLRDMGIEPFLISSSLLGVLAQRLVRTLCPDCKEPYEADKEQR
KLFEPLILYRATGCPKCNHKGYRGRTGIHELLLVDDALQELIHSEAGEQA
MEKHIRATTPSIRDDGLDKVRQGITSLEEVMRGS
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 chain1p9w Chain A Residue 701 [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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PDB1p9w Crystal structure of the extracellular protein secretion NTPase EpsE of Vibrio cholerae
Resolution2.7 Å
Binding residue
(original residue number in PDB)		T232 L234 L239 T266 G269 K270 S271 T272 L392 R441
Binding residue
(residue number reindexed from 1)		T121 L123 L128 T155 G158 K159 S160 T161 L281 R325
Annotation score3
Enzymatic activity
Enzyme Commision number 7.4.2.8: protein-secreting ATPase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
Biological Process
GO:0015628 protein secretion by the type II secretion system
Cellular Component
GO:0015627 type II protein secretion system complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1p9w, PDBe:1p9w, PDBj:1p9w
PDBsum1p9w
PubMed14556751
UniProtP37093|GSPE_VIBCH Type II secretion system ATPase E (Gene Name=epsE)

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