Structure of PDB 7otf Chain A Binding Site BS01

Receptor Information
>7otf Chain A (length=195) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPEHWTDMNHQLFCMVQLEPGQSEYNTIKDKFTRTCSSYAIEKIERIQNA
FLWQSYQVKKRQMDIKNDHKNNERLLFHGTDADSVPYVNQHGFNRSCKNA
VSYGKGTYFAVDASYSAKDTYSKPDSNGRKHMYVVRVLTGVFTKGRAGLV
TPPPKNPHNPTDLFDSVTNNTRSPKLFVVFFDNQAYPEYLITFTA
Ligand information
Ligand ID1H9
InChIInChI=1S/C18H12BrNO2S/c19-12-3-1-2-11(8-12)10-22-13-4-5-14-16(9-13)15-6-7-23-18(15)20-17(14)21/h1-9H,10H2,(H,20,21)
InChIKeyYIOCXMXACLICDU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Br)COc2ccc3c(c2)-c4ccsc4NC3=O
CACTVS 3.385Brc1cccc(COc2ccc3C(=O)Nc4sccc4c3c2)c1
FormulaC18 H12 Br N O2 S
Name8-[(3-bromophenyl)methoxy]-4~{H}-thieno[2,3-c]isoquinolin-5-one
ChEMBLCHEMBL5078132
DrugBank
ZINC
PDB chain7otf 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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PDB7otf Analogs of TIQ-A as inhibitors of human mono-ADP-ribosylating PARPs.
Resolution1.3 Å
Binding residue
(original residue number in PDB)		H559 G560 S585 Y586 Y591 Y598 S599 Y604
Binding residue
(residue number reindexed from 1)		H78 G79 S102 Y103 Y108 Y115 S116 Y121
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:7otf, PDBe:7otf, PDBj:7otf
PDBsum7otf
PubMed34801828
UniProtQ460N3|PAR15_HUMAN Protein mono-ADP-ribosyltransferase PARP15 (Gene Name=PARP15)

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