Structure of PDB 3ess Chain A Binding Site BS01

Receptor Information
>3ess 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 ID18N
InChIInChI=1S/C12H7NO2/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13-11/h1-6H,(H,13,14,15)
InChIKeyXJHABGPPCLHLLV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O=C1NC(=O)c2cccc3cccc1c23
OpenEye OEToolkits 1.5.0c1cc2cccc3c2c(c1)C(=O)NC3=O
ACDLabs 10.04O=C2c1c3c(ccc1)cccc3C(=O)N2
FormulaC12 H7 N O2
Name1H-benzo[de]isoquinoline-1,3(2H)-dione;
1,8-NAPHTHALIMIDE
ChEMBLCHEMBL339586
DrugBank
ZINCZINC000000024215
PDB chain3ess 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3ess Yeast as a tool for characterizing mono-ADP-ribosyltransferase toxins
Resolution1.191 Å
Binding residue
(original residue number in PDB)		H460 G461 Y493 A501 Y504 E581
Binding residue
(residue number reindexed from 1)		H35 G36 Y59 A67 Y70 E147
Annotation score1
Binding affinityMOAD: ic50=411nM
PDBbind-CN: -logKd/Ki=6.39,IC50=411nM
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:3ess, PDBe:3ess, PDBj:3ess
PDBsum3ess
PubMed19793133
UniProtQ5EK40|CHXA_VIBCL Cholix toxin (Gene Name=chxA)

[Back to BioLiP]