Structure of PDB 6we3 Chain A Binding Site BS01

Receptor Information
>6we3 Chain A (length=180) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KQQNFCVVELLPSDPEYNTVASKFNQTCSHFRIEKIERIQNPDLWNSYQA
KKKTMDAKNGQTMNEKQLFHGTDAGSVPHVNRNGFNRSYAGKNAVAYGKG
TYFAVNANYSANDTYSRPDANGRKHVYYVRVLTGIYTHGNHSLIVPPLYD
TVTDNVHHPSLFVAFYDYQAYPEYLITFRK
Ligand information
Ligand IDTZ7
InChIInChI=1S/C16H20N2O2S/c1-10-3-2-4-13-15(10)17-14(18-16(13)20)9-21-12-7-5-11(19)6-8-12/h2-4,11-12,19H,5-9H2,1H3,(H,17,18,20)/t11-,12-
InChIKeyOSFGFBLRIXHPSO-HAQNSBGRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cccc2c1N=C(NC2=O)CSC3CCC(CC3)O
CACTVS 3.385Cc1cccc2C(=O)NC(=Nc12)CS[C@H]3CC[C@H](O)CC3
CACTVS 3.385Cc1cccc2C(=O)NC(=Nc12)CS[CH]3CC[CH](O)CC3
ACDLabs 12.01c3cc2C(=O)NC(CSC1CCC(CC1)O)=Nc2c(C)c3
FormulaC16 H20 N2 O2 S
Name2-{[(trans-4-hydroxycyclohexyl)sulfanyl]methyl}-8-methylquinazolin-4(3H)-one
ChEMBLCHEMBL5180051
DrugBank
ZINC
PDB chain6we3 Chain A 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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PDB6we3 A potent and selective PARP14 inhibitor decreases protumor macrophage gene expression and elicits inflammatory responses in tumor explants.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		H1682 G1683 D1685 K1704 Y1714 Y1721 S1722 Y1727
Binding residue
(residue number reindexed from 1)		H70 G71 D73 K92 Y102 Y109 S110 Y115
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:6we3, PDBe:6we3, PDBj:6we3
PDBsum6we3
PubMed33705687
UniProtQ460N5|PAR14_HUMAN Protein mono-ADP-ribosyltransferase PARP14 (Gene Name=PARP14)

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