Structure of PDB 7oux Chain A Binding Site BS01

Receptor Information
>7oux Chain A (length=197) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPEHWTDMNHQLFCMVQLEPGQSEYNTIKDKFTRTCSSYAIEKIERIQNA
FLWQSYQVKKRQMDIKNDHKNNERLLFHGTDADSVPYVNQHGFNRSCAGK
NAVSYGKGTYFAVDASYSAKDTYSKPDSNGRKHMYVVRVLTGVFTKGRAG
LVTPPPKNPHNPTDLFDSVTNNTRSPKLFVVFFDNQAYPEYLITFTA
Ligand information
Ligand ID1O7
InChIInChI=1S/C13H11NO2S/c1-2-16-8-3-4-9-11(7-8)10-5-6-17-13(10)14-12(9)15/h3-7H,2H2,1H3,(H,14,15)
InChIKeyLKASVOXYBOMEHH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOc1ccc2c(c1)-c3ccsc3NC2=O
CACTVS 3.385CCOc1ccc2C(=O)Nc3sccc3c2c1
FormulaC13 H11 N O2 S
Name8-ethoxy-4~{H}-thieno[2,3-c]isoquinolin-5-one
ChEMBLCHEMBL5091585
DrugBank
ZINC
PDB chain7oux Chain A Residue 701 [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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PDB7oux Analogs of TIQ-A as inhibitors of human mono-ADP-ribosylating PARPs.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		H559 G560 N582 A583 Y591 Y598 S599 Y604
Binding residue
(residue number reindexed from 1)		H78 G79 N101 A102 Y110 Y117 S118 Y123
Annotation score1
Enzymatic activity
Enzyme Commision number 2.4.2.-
Gene Ontology
Molecular Function
GO:0003950 NAD+-protein poly-ADP-ribosyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:7oux, PDBe:7oux, PDBj:7oux
PDBsum7oux
PubMed34801828
UniProtQ460N3|PAR15_HUMAN Protein mono-ADP-ribosyltransferase PARP15 (Gene Name=PARP15)

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