Structure of PDB 3ki1 Chain A Binding Site BS01

Receptor Information
>3ki1 Chain A (length=196) Species: 666 (Vibrio cholerae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSHMAVITPQGVTNWTYQELEATHQALTREGYVFVGYHGTNHVAAQTIVN
RIAPEKWGGLYVATHAEVAHGYARIKEGTGEYGLPTRAERDARGVMLRVY
IPRASLERFYRTNTPLENAEEHITQVIGHSLPLRNEAFTGPESAGGEDET
VIGWDMAIHAVAIPSTIPGNAYEELAIDEEAVAKEQSISTKPPYKE
Ligand information
Ligand IDG9F
InChIInChI=1S/C21H24N4O2/c1-24(2)12-4-14-27-16-9-7-15(8-10-16)20-23-18-6-3-5-17-19(18)25(20)13-11-22-21(17)26/h3,5-10H,4,11-14H2,1-2H3,(H,22,26)
InChIKeyMTJCJUPJHXRBGL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CN(C)CCCOc1ccc(cc1)c2nc3cccc4c3n2CCNC4=O
CACTVS 3.352CN(C)CCCOc1ccc(cc1)c2nc3cccc4C(=O)NCCn2c34
FormulaC21 H24 N4 O2
Name2-{4-[3-(dimethylamino)propoxy]phenyl}-5,6-dihydroimidazo[4,5,1-jk][1,4]benzodiazepin-7(4H)-one;
1-[4-(3-Dimethylamino-propoxy)-phenyl]-8,9-dihydro-7H-2,7,9a-triaza-benzo[cd]azulen-6
ChEMBLCHEMBL480613
DrugBank
ZINCZINC000013858436
PDB chain3ki1 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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PDB3ki1 Structure function analysis of soluble inhibitors of cholix toxin from Vibrio cholerae
Resolution1.43 Å
Binding residue
(original residue number in PDB)		H460 G461 Y493 A501 Y504 E581
Binding residue
(residue number reindexed from 1)		H38 G39 Y61 A69 Y72 E149
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E581
Catalytic site (residue number reindexed from 1) E149
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:3ki1, PDBe:3ki1, PDBj:3ki1
PDBsum3ki1
PubMed
UniProtQ5EK40|CHXA_VIBCL Cholix toxin (Gene Name=chxA)

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