Structure of PDB 7l9y Chain D Binding Site BS01

Receptor Information
>7l9y Chain D (length=188) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QQNFCVVELLPSDPEYNTVASKFNQTCSHFRIEKIERIQNPDLWNSYQAK
KKTMDAKNGQTMNEKQLFHGTDAGSVPHVNRNGFNRSYAGKNAVAYGKGT
YFAVNANYSANDTYSRPDANGRKHVYYVRVLTGIYTHGNHSLIVPPSKNP
QNPTDLYDTVTDNVHHPSLFVAFYDYQAYPEYLITFRK
Ligand information
Ligand IDXRM
InChIInChI=1S/C19H25FN4OS/c20-15-9-13(22-12-3-1-2-4-12)10-16-18(15)19(25)24-17(23-16)11-26-14-5-7-21-8-6-14/h9-10,12,14,21-22H,1-8,11H2,(H,23,24,25)
InChIKeyYZDTVOCBHYWUNM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c(cc(c2c1N=C(NC2=O)CSC3CCNCC3)F)NC4CCCC4
ACDLabs 12.01c23c(N=C(CSC1CCNCC1)NC2=O)cc(cc3F)NC4CCCC4
CACTVS 3.385Fc1cc(NC2CCCC2)cc3N=C(CSC4CCNCC4)NC(=O)c13
FormulaC19 H25 F N4 O S
Name7-(cyclopentylamino)-5-fluoro-2-{[(piperidin-4-yl)sulfanyl]methyl}quinazolin-4(3H)-one
ChEMBLCHEMBL5171039
DrugBank
ZINC
PDB chain7l9y Chain D Residue 1901 [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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PDB7l9y Targeted Degradation of PARP14 Using a Heterobifunctional Small Molecule.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		H1682 G1683 D1685 Y1714 Y1721 S1722 Y1727
Binding residue
(residue number reindexed from 1)		H69 G70 D72 Y101 Y108 S109 Y114
Annotation score1
Binding affinityBindingDB: IC50=<1000nM
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:7l9y, PDBe:7l9y, PDBj:7l9y
PDBsum7l9y
PubMed33838082
UniProtQ460N5|PAR14_HUMAN Protein mono-ADP-ribosyltransferase PARP14 (Gene Name=PARP14)

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