Structure of PDB 3ki0 Chain A Binding Site BS01

Receptor Information
>3ki0 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 IDG9D
InChIInChI=1S/C15H16N4O2/c20-15-10-2-1-3-12-14(10)11(8-16-12)13(17-18-15)9-19-4-6-21-7-5-19/h1-3,8,16H,4-7,9H2,(H,18,20)
InChIKeyVLZMFVRHOYPDFA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc2c3c(c1)[nH]cc3C(=NNC2=O)CN4CCOCC4
CACTVS 3.352O=C1NN=C(CN2CCOCC2)c3c[nH]c4cccc1c34
FormulaC15 H16 N4 O2
Name3-(morpholin-4-ylmethyl)-1,5-dihydro-6H-[1,2]diazepino[4,5,6-cd]indol-6-one
ChEMBL
DrugBank
ZINCZINC000058638448
PDB chain3ki0 Chain A Residue 1 [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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PDB3ki0 Structure function analysis of soluble inhibitors of cholix toxin from Vibrio cholerae
Resolution1.29 Å
Binding residue
(original residue number in PDB)		H460 G461 Y493 V494 A501 Y504 E581
Binding residue
(residue number reindexed from 1)		H38 G39 Y64 V65 A72 Y75 E152
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:3ki0, PDBe:3ki0, PDBj:3ki0
PDBsum3ki0
PubMed
UniProtQ5EK40|CHXA_VIBCL Cholix toxin (Gene Name=chxA)

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