Structure of PDB 3ki6 Chain A Binding Site BS01

Receptor Information
>3ki6 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 IDG9L
InChIInChI=1S/C20H24FN3O2/c21-14-4-5-15-16(12-14)20(26)22-18-6-11-24(13-17(15)18)19(25)7-10-23-8-2-1-3-9-23/h4-5,12H,1-3,6-11,13H2,(H,22,26)
InChIKeyCTOQXIXQHAILCA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352Fc1ccc2C3=C(CCN(C3)C(=O)CCN4CCCCC4)NC(=O)c2c1
OpenEye OEToolkits 1.7.0c1cc2c(cc1F)C(=O)NC3=C2CN(CC3)C(=O)CCN4CCCCC4
FormulaC20 H24 F N3 O2
Name8-fluoro-2-(3-piperidin-1-ylpropanoyl)-1,3,4,5-tetrahydrobenzo[c][1,6]naphthyridin-6(2H)-one
ChEMBLCHEMBL84096
DrugBank
ZINCZINC000013536336
PDB chain3ki6 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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PDB3ki6 Structure function analysis of soluble inhibitors of cholix toxin from Vibrio cholerae
Resolution1.54 Å
Binding residue
(original residue number in PDB)		H460 G461 E486 W489 Y493 V500 A501 Y504 E581
Binding residue
(residue number reindexed from 1)		H38 G39 E56 W59 Y63 V70 A71 Y74 E151
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:3ki6, PDBe:3ki6, PDBj:3ki6
PDBsum3ki6
PubMed
UniProtQ5EK40|CHXA_VIBCL Cholix toxin (Gene Name=chxA)

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