Structure of PDB 3ki5 Chain A Binding Site BS01

Receptor Information
>3ki5 Chain A (length=199) Species: 666 (Vibrio cholerae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSHMAVITPQGVTNWTYQELEATHQALTREGYVFVGYHGTNHVAAQTIVN
RIAPVNEEKWGGLYVATHAEVAHGYARIKEGTGEYGLPTRAERDARGVML
RVYIPRASLERFYRTNTPLENAEEHITQVIGHSLPLRNEAFTGPESAGGE
DETVIGWDMAIHAVAIPSTIPGNAYEELAIDEEAVAKEQSISTKPPYKE
Ligand information
Ligand IDG9M
InChIInChI=1S/C23H27N5O2/c29-21(15-27-13-9-16(10-14-27)28-11-3-4-12-28)25-20-8-7-19-22(26-20)17-5-1-2-6-18(17)23(30)24-19/h1-2,5-8,16H,3-4,9-15H2,(H,24,30)(H,25,26,29)
InChIKeyXEKQXWYAIADGIV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352O=C(CN1CCC(CC1)N2CCCC2)Nc3ccc4NC(=O)c5ccccc5c4n3
OpenEye OEToolkits 1.7.0c1ccc2c(c1)-c3c(ccc(n3)NC(=O)CN4CCC(CC4)N5CCCC5)NC2=O
FormulaC23 H27 N5 O2
NameN-(6-oxo-5,6-dihydrobenzo[c][1,5]naphthyridin-2-yl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetamide
ChEMBLCHEMBL1194010
DrugBank
ZINCZINC000003815860
PDB chain3ki5 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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PDB3ki5 Structure function analysis of soluble inhibitors of cholix toxin from Vibrio cholerae
Resolution1.55 Å
Binding residue
(original residue number in PDB)		H460 G461 Y493 V494 A501 Y504
Binding residue
(residue number reindexed from 1)		H38 G39 Y64 V65 A72 Y75
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E581
Catalytic site (residue number reindexed from 1) E152
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:3ki5, PDBe:3ki5, PDBj:3ki5
PDBsum3ki5
PubMed
UniProtQ5EK40|CHXA_VIBCL Cholix toxin (Gene Name=chxA)

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