Structure of PDB 7r3l Chain A Binding Site BS01

Receptor Information
>7r3l Chain A (length=166) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KQQNFCVVELLPSDPEYNTVASKFNQTCSHFRIEKIERIQNPDLWNSYQA
KKKTMDAKNGQTMNEKQLFHGTDAGSVPHVNRNGFNRGTYFAVNANYSAN
DTYSRPDANGRKHVYYVRVLTGIYTHGVPPSKDLYDTVTDNVHHPSLFVA
FYDYQAYPEYLITFRK
Ligand information
Ligand IDI1Q
InChIInChI=1S/C9H7N3S/c1-6-2-3-7-8(4-6)13-9-11-10-5-12(7)9/h2-5H,1H3
InChIKeyHRBVAEOOKCYONQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc2n3cnnc3sc2c1
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)sc3n2cnn3
FormulaC9 H7 N3 S
Name6-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole;
7-Methyl(1,2,4)triazolo(3,4-b)(1,3)benzothiazole
ChEMBLCHEMBL4296925
DrugBank
ZINCZINC000002024923
PDB chain7r3l Chain A Residue 1901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7r3l [1,2,4]Triazolo[3,4- b ]benzothiazole Scaffold as Versatile Nicotinamide Mimic Allowing Nanomolar Inhibition of Different PARP Enzymes.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H1682 G1683 Y1714 Y1721 S1722 Y1727
Binding residue
(residue number reindexed from 1)		H70 G71 Y90 Y97 S98 Y103
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:7r3l, PDBe:7r3l, PDBj:7r3l
PDBsum7r3l
PubMed36598465
UniProtQ460N5|PAR14_HUMAN Protein mono-ADP-ribosyltransferase PARP14 (Gene Name=PARP14)

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