Structure of PDB 8dze Chain E Binding Site BS02

Receptor Information
>8dze Chain E (length=413) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VEKRASMLLFECAEMRVSDLHIKVYDAEADIYIRKDGDMELLRQIESNTA
HSILASLYNNADDSDATYKINAYQAARIVASKSRLALPPVIQAVRLQFNP
LGQGGRYLIARFLYTDDPTRFGFHHSHAESFSRMRNLPIGINIISGPTGS
GKSTTLKNLLELLYIEKKKKVNIISIEDPPEYEITAQLPTEAQRGEEYRK
AITAALRSDPDIIMPGEARDAEVINLLFTAAMTGHQVWTSLHANNALAIF
DRLKDQGVDEFKLTDPELITGLVAQRLVRKLCAQCSITLTEYIASGGGIS
DTDRKIISGHETSVRFPNPRAKKCCRDGYNGRTILAEVIEPDSKLLRLVA
EGKREDAQHYWLTSLHGMALKEHAWLKIISGEICVMDAVNKISGIDNITE
ERKKYLFSRDNEI
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 chain8dze Chain E Residue 602 [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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PDB8dze Cryo-EM Structure of the Type IV Pilus Extension ATPase from Enteropathogenic Escherichia coli.
Resolution2.99 Å
Binding residue
(original residue number in PDB)		T262 G265 K266 S267 L398 R453 I455
Binding residue
(residue number reindexed from 1)		T148 G151 K152 S153 L277 R332 I334
Annotation score3
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016887 ATP hydrolysis activity
Cellular Component
GO:0005886 plasma membrane

View graph for
Molecular Function
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Cellular Component
External links
PDB RCSB:8dze, PDBe:8dze, PDBj:8dze
PDBsum8dze
PubMed36326250
UniProtB7UTD6

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