Structure of PDB 6we2 Chain A Binding Site BS01

Receptor Information
>6we2 Chain A (length=189) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KQQNFCVVELLPSDPEYNTVASKFNQTCSHFRIEKIERIQNPDLWNSYQA
KKKTMDAKNGQTMNEKQLFHGTDAGSVPHVNRNGFNRSYAGKNAVAYGKG
TYFAVNANYSANDTYSRPDANGRKHVYYVRVLTGIYTHGNHSLIVPPSKN
PQNPTDLYDTVTDNVHHPSLFVAFYDYQAYPEYLITFRK
Ligand information
Ligand IDXBA
InChIInChI=1S/C19H23FN2O3S/c20-15-7-13(25-9-11-1-2-11)8-16-18(15)19(24)22-17(21-16)10-26-14-5-3-12(23)4-6-14/h7-8,11-12,14,23H,1-6,9-10H2,(H,21,22,24)/t12-,14-
InChIKeyNKZDEFKPZSLQRF-MQMHXKEQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c(cc(c2c1N=C(NC2=O)CSC3CCC(CC3)O)F)OCC4CC4
ACDLabs 12.01C1CC(CCC1SCC3=Nc2cc(cc(c2C(N3)=O)F)OCC4CC4)O
CACTVS 3.385O[CH]1CC[CH](CC1)SCC2=Nc3cc(OCC4CC4)cc(F)c3C(=O)N2
CACTVS 3.385O[C@@H]1CC[C@H](CC1)SCC2=Nc3cc(OCC4CC4)cc(F)c3C(=O)N2
FormulaC19 H23 F N2 O3 S
Name7-(cyclopropylmethoxy)-5-fluoro-2-{[(trans-4-hydroxycyclohexyl)sulfanyl]methyl}quinazolin-4(3H)-one
ChEMBLCHEMBL5179405
DrugBank
ZINC
PDB chain6we2 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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PDB6we2 A potent and selective PARP14 inhibitor decreases protumor macrophage gene expression and elicits inflammatory responses in tumor explants.
Resolution2.66 Å
Binding residue
(original residue number in PDB)		H1682 G1683 D1685 Y1701 K1704 N1705 A1706 Y1709 Y1714 S1722 Y1727
Binding residue
(residue number reindexed from 1)		H70 G71 D73 Y89 K92 N93 A94 Y97 Y102 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:6we2, PDBe:6we2, PDBj:6we2
PDBsum6we2
PubMed33705687
UniProtQ460N5|PAR14_HUMAN Protein mono-ADP-ribosyltransferase PARP14 (Gene Name=PARP14)

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