Structure of PDB 3ny6 Chain A Binding Site BS01

Receptor Information
>3ny6 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]
HMAVITPQGVTNWTYQELEATHQALTREGYVFVGYHGTNHVAAQTIVNRI
APVNEEKWGGLYVATHAEVAHGYARIKEGTGEYGLPTRAERDARGVMLRV
YIPRASLERFYRTNTPLENAEEHITQVIGHSLPLRNEAFTGPESAGGEDE
TVIGWDMAIHAVAIPSTIPGNAYEELAIDEEAVAKEQSISTKPPYKER
Ligand information
Ligand IDV30
InChIInChI=1S/C12H15N3O3S2/c1-6-7(2)20-11-9(6)10(18)14-12(15-11)19-5-8(17)13-3-4-16/h16H,3-5H2,1-2H3,(H,13,17)(H,14,15,18)
InChIKeyICCYYTXQEBNXNT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C1c2c(c(sc2N=C(SCC(=O)NCCO)N1)C)C
CACTVS 3.370Cc1sc2N=C(NC(=O)c2c1C)SCC(=O)NCCO
OpenEye OEToolkits 1.7.0Cc1c(sc2c1C(=O)NC(=N2)SCC(=O)NCCO)C
FormulaC12 H15 N3 O3 S2
Name2-[(5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-hydroxyethyl)acetamide
ChEMBL
DrugBank
ZINCZINC000008742812
PDB chain3ny6 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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PDB3ny6 Newly discovered and characterized antivirulence compounds inhibit bacterial mono-ADP-ribosyltransferase toxins.
Resolution1.68 Å
Binding residue
(original residue number in PDB)		H460 G461 Y493 A501 Y504 E581
Binding residue
(residue number reindexed from 1)		H36 G37 Y62 A70 Y73 E150
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E581
Catalytic site (residue number reindexed from 1) E150
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:3ny6, PDBe:3ny6, PDBj:3ny6
PDBsum3ny6
PubMed21135177
UniProtQ5EK40|CHXA_VIBCL Cholix toxin (Gene Name=chxA)

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