Structure of PDB 3ki2 Chain A Binding Site BS01

Receptor Information
>3ki2 Chain A (length=198) Species: 666 (Vibrio cholerae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSHMAVITPQGVTNWTYQELEATHQALTREGYVFVGYHGTNHVAAQTIVN
RIAPNEEKWGGLYVATHAEVAHGYARIKEGTGEYGLPTRAERDARGVMLR
VYIPRASLERFYRTNTPLENAEEHITQVIGHSLPLRNEAFTGPESAGGED
ETVIGWDMAIHAVAIPSTIPGNAYEELAIDEEAVAKEQSISTKPPYKE
Ligand information
Ligand IDG9G
InChIInChI=1S/C17H18N4O/c1-20-8-10-21(11-9-20)15-7-6-14-16(19-15)12-4-2-3-5-13(12)17(22)18-14/h2-7H,8-11H2,1H3,(H,18,22)
InChIKeyYRVTWLAUEOBDFG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CN1CCN(CC1)c2ccc3c(n2)-c4ccccc4C(=O)N3
CACTVS 3.352CN1CCN(CC1)c2ccc3NC(=O)c4ccccc4c3n2
FormulaC17 H18 N4 O
Name2-(4-methylpiperazin-1-yl)benzo[c][1,5]naphthyridin-6(5H)-one
ChEMBLCHEMBL105995
DrugBank
ZINCZINC000003815859
PDB chain3ki2 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ki2 Structure function analysis of soluble inhibitors of cholix toxin from Vibrio cholerae
Resolution1.28 Å
Binding residue
(original residue number in PDB)		H460 G461 Y493 A501 Y504
Binding residue
(residue number reindexed from 1)		H38 G39 Y63 A71 Y74
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E581
Catalytic site (residue number reindexed from 1) E151
Enzyme Commision number 2.4.2.36: NAD(+)--diphthamide ADP-ribosyltransferase.
Gene Ontology
Molecular Function
GO:0047286 NAD+-diphthamide ADP-ribosyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:3ki2, PDBe:3ki2, PDBj:3ki2
PDBsum3ki2
PubMed
UniProtQ5EK40|CHXA_VIBCL Cholix toxin (Gene Name=chxA)

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