Structure of PDB 3ki3 Chain A Binding Site BS01

Receptor Information
>3ki3 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]
MAVITPQGVTNWTYQELEATHQALTREGYVFVGYHGTNHVAAQTIVNRIA
PEKWGGLYVATHAEVAHGYARIKEGTGEYGLPTRAERDARGVMLRVYIPR
ASLERFYRTNTPLENAEEHITQVIGHSLPLRNEAFTGPESAGGEDETVIG
WDMAIHAVAIPSTIPGNAYEELAIDEEAVAKEQSISTKPPYKERKDEL
Ligand information
Ligand IDG9H
InChIInChI=1S/C13H16N4O/c1-16(2)8-11-15-10-5-3-4-9-12(10)17(11)7-6-14-13(9)18/h3-5H,6-8H2,1-2H3,(H,14,18)
InChIKeyQRQMULXVGGGLGB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CN(C)Cc1nc2cccc3C(=O)NCCn1c23
OpenEye OEToolkits 1.7.0CN(C)Cc1nc2cccc3c2n1CCNC3=O
FormulaC13 H16 N4 O
Name2-[(dimethylamino)methyl]-5,6-dihydroimidazo[4,5,1-jk][1,4]benzodiazepin-7(4H)-one;
1-Dimethylaminomethyl-8,9-dihydro-7H-2,7,9a-triaza-benzo[cd]azulen-6-one
ChEMBL
DrugBank
ZINCZINC000013858429
PDB chain3ki3 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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PDB3ki3 Structure function analysis of soluble inhibitors of cholix toxin from Vibrio cholerae
Resolution1.27 Å
Binding residue
(original residue number in PDB)		H460 G461 Y493 V494 A501 Y504 E581
Binding residue
(residue number reindexed from 1)		H35 G36 Y58 V59 A66 Y69 E146
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E581
Catalytic site (residue number reindexed from 1) E146
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:3ki3, PDBe:3ki3, PDBj:3ki3
PDBsum3ki3
PubMed
UniProtQ5EK40|CHXA_VIBCL Cholix toxin (Gene Name=chxA)

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