Structure of PDB 7l9y Chain B Binding Site BS01
Receptor Information
>7l9y Chain B (length=187) Species:
9606
(Homo sapiens) [
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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
ChEMBL
CHEMBL5171039
DrugBank
ZINC
PDB chain
7l9y Chain B Residue 1901 [
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Receptor-Ligand Complex Structure
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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 A1706 Y1714 S1722 Y1727
Binding residue
(residue number reindexed from 1)
H68 G69 A92 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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