Structure of PDB 7lun Chain F Binding Site BS01

Receptor Information
>7lun Chain F (length=186) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NFCVVELLPSDPEYNTVASKFNQTCSHFRIEKIERIQNPDLWNSYQAKKK
TMDAKNGQTMNEKQLFHGTDAGSVPHVNRNGFNRSYAGKNAVAYGKGTYF
AVNANYSANDTYSRPDANGRKHVYYVRVLTGIYTHGNHSLIVPPSKNPQN
PTDLYDTVTDNVHHPSLFVAFYDYQAYPEYLITFRK
Ligand information
Ligand IDYFG
InChIInChI=1S/C20H26FN3O2S/c21-16-9-13(22-12-3-1-2-4-12)10-17-19(16)20(26)24-18(23-17)11-27-15-7-5-14(25)6-8-15/h9-10,12,14-15,22,25H,1-8,11H2,(H,23,24,26)/t14-,15-
InChIKeyFUHIIFURQIAPDZ-SHTZXODSSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C1CC(CCC1SCC3=Nc2cc(cc(c2C(N3)=O)F)NC4CCCC4)O
CACTVS 3.385O[CH]1CC[CH](CC1)SCC2=Nc3cc(NC4CCCC4)cc(F)c3C(=O)N2
CACTVS 3.385O[C@@H]1CC[C@H](CC1)SCC2=Nc3cc(NC4CCCC4)cc(F)c3C(=O)N2
OpenEye OEToolkits 2.0.7c1c(cc(c2c1N=C(NC2=O)CSC3CCC(CC3)O)F)NC4CCCC4
FormulaC20 H26 F N3 O2 S
Name7-(cyclopentylamino)-5-fluoro-2-{[(trans-4-hydroxycyclohexyl)sulfanyl]methyl}quinazolin-4(3H)-one
ChEMBL
DrugBank
ZINC
PDB chain7lun Chain F 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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PDB7lun Targeted Degradation of PARP14 Using a Heterobifunctional Small Molecule.
Resolution2.57 Å
Binding residue
(original residue number in PDB)		H1682 G1683 D1685 Y1701 K1704 N1705 Y1709 Y1714 Y1721 S1722 Y1727
Binding residue
(residue number reindexed from 1)		H67 G68 D70 Y86 K89 N90 Y94 Y99 Y106 S107 Y112
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:7lun, PDBe:7lun, PDBj:7lun
PDBsum7lun
PubMed33838082
UniProtQ460N5|PAR14_HUMAN Protein mono-ADP-ribosyltransferase PARP14 (Gene Name=PARP14)

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