Structure of PDB 2q6m Chain A Binding Site BS01

Receptor Information
>2q6m Chain A (length=201) Species: 666 (Vibrio cholerae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSHMAVITPQGVTNWTYQELEATHQALTREGYVFVGYHGTNHVAAQTIVN
RIAPVTENEEKWGGLYVATHAEVAHGYARIKEGTGEYGLPTRAERDARGV
MLRVYIPRASLERFYRTNTPLENAEEHITQVIGHSLPLRNEAFTGPESAG
GEDETVIGWDMAIHAVAIPSTIPGNAYEELAIDEEAVAKEQSISTKPPYK
E
Ligand information
Ligand IDP34
InChIInChI=1S/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyUYJZZVDLGDDTCL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(C)CC(=O)Nc1ccc2c(c1)-c3ccccc3C(=O)N2
CACTVS 3.341CN(C)CC(=O)Nc1ccc2NC(=O)c3ccccc3c2c1
ACDLabs 10.04O=C(Nc3ccc1c(c2c(C(=O)N1)cccc2)c3)CN(C)C
FormulaC17 H17 N3 O2
NameN~2~,N~2~-DIMETHYL-N~1~-(6-OXO-5,6-DIHYDROPHENANTHRIDIN-2-YL)GLYCINAMIDE
ChEMBLCHEMBL372303
DrugBankDB08348
ZINCZINC000000008960
PDB chain2q6m Chain A Residue 1001 [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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PDB2q6m Cholix Toxin, a Novel ADP-ribosylating Factor from Vibrio cholerae.
Resolution1.25 Å
Binding residue
(original residue number in PDB)		H460 G461 Y493 A501 Y504
Binding residue
(residue number reindexed from 1)		H38 G39 Y66 A74 Y77
Annotation score1
Binding affinityMOAD: Kd=0.51uM
Enzymatic activity
Catalytic site (original residue number in PDB) E581
Catalytic site (residue number reindexed from 1) E154
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:2q6m, PDBe:2q6m, PDBj:2q6m
PDBsum2q6m
PubMed18276581
UniProtQ5EK40|CHXA_VIBCL Cholix toxin (Gene Name=chxA)

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