Structure of PDB 3ki7 Chain A Binding Site BS01

Receptor Information
>3ki7 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]
MAVITPQGVTNWTYQELEATHQALTREGYVFVGYHGTNHVAAQTIVNRIA
PVEKWGGLYVATHAEVAHGYARIKEGTGEYGLPTRAERDARGVMLRVYIP
RASLERFYRTNTPLENAEEHITQVIGHSLPLRNEAFTGPESAGGEDETVI
GWDMAIHAVAIPSTIPGNAYEELAIDEEAVAKEQSISTKPPYKERKDEL
Ligand information
Ligand IDG9I
InChIInChI=1S/C23H26N4O/c28-23-19-4-3-5-20-22(19)27(15-12-24-23)21(25-20)11-10-17-6-8-18(9-7-17)16-26-13-1-2-14-26/h3-9H,1-2,10-16H2,(H,24,28)
InChIKeyFBCLRDYKHNGUET-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc2c3c(c1)nc(n3CCNC2=O)CCc4ccc(cc4)CN5CCCC5
CACTVS 3.352O=C1NCCn2c(CCc3ccc(CN4CCCC4)cc3)nc5cccc1c25
FormulaC23 H26 N4 O
Name2-{2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl}-5,6-dihydroimidazo[4,5,1-jk][1,4]benzodiazepin-7(4H)-one;
1-[2-(4-Pyrrolidin-1-ylmethyl-phenyl)-ethyl]-8,9-dihydro-7H-2,7,9a-triaza-benzo[cd]azulen-6-one
ChEMBL
DrugBank
ZINCZINC000013858443
PDB chain3ki7 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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PDB3ki7 Structure function analysis of soluble inhibitors of cholix toxin from Vibrio cholerae
Resolution1.32 Å
Binding residue
(original residue number in PDB)		H460 G461 W489 Y493 V494 A501 Y504 E581
Binding residue
(residue number reindexed from 1)		H35 G36 W55 Y59 V60 A67 Y70 E147
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E581
Catalytic site (residue number reindexed from 1) E147
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:3ki7, PDBe:3ki7, PDBj:3ki7
PDBsum3ki7
PubMed
UniProtQ5EK40|CHXA_VIBCL Cholix toxin (Gene Name=chxA)

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