Structure of PDB 7l9y Chain C Binding Site BS01

Receptor Information

>7l9y Chain C (length=187) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

QNFCVVELLPSDPEYNTVASKFNQTCSHFRIEKIERIQNPDLWNSYQAKK
KTMDAKNGQTMNEKQLFHGTDAGSVPHVNRNGFNRSYAGKNAVAYGKGTY
FAVNANYSANDTYSRPDANGRKHVYYVRVLTGIYTHGNHSLIVPPSKNPQ
NPTDLYDTVTDNVHHPSLFVAFYDYQAYPEYLITFRK

Ligand information

Ligand ID

XRM

InChI

InChI=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)

InChIKey

YZDTVOCBHYWUNM-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c(cc(c2c1N=C(NC2=O)CSC3CCNCC3)F)NC4CCCC4
ACDLabs 12.01	c23c(N=C(CSC1CCNCC1)NC2=O)cc(cc3F)NC4CCCC4
CACTVS 3.385	Fc1cc(NC2CCCC2)cc3N=C(CSC4CCNCC4)NC(=O)c13

Formula

C19 H25 F N4 O S

Name

7-(cyclopentylamino)-5-fluoro-2-{[(piperidin-4-yl)sulfanyl]methyl}quinazolin-4(3H)-one

PDB chain

7l9y Chain C Residue 1901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	7l9y Targeted Degradation of PARP14 Using a Heterobifunctional Small Molecule.
Resolution	2.25 Å
Binding residue (original residue number in PDB)	H1682 G1683 D1685 Y1714 S1722 Y1727
Binding residue (residue number reindexed from 1)	H68 G69 D71 Y100 S108 Y113
Annotation score	1
Binding affinity	BindingDB: 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
PDBsum	7l9y
PubMed	33838082
UniProt	Q460N5\|PAR14_HUMAN Protein mono-ADP-ribosyltransferase PARP14 (Gene Name=PARP14)

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