Structure of PDB 6we4 Chain A Binding Site BS01

Receptor Information
>6we4 Chain A (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 IDFDR
InChIInChI=1S/C10H10N2OS/c1-5-11-9(13)8-6-3-2-4-7(6)14-10(8)12-5/h2-4H2,1H3,(H,11,12,13)
InChIKeySSAMSKJKRMKXFV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC1=Nc2c(c3c(s2)CCC3)C(=O)N1
CACTVS 3.370CC1=Nc2sc3CCCc3c2C(=O)N1
ACDLabs 12.01O=C1c2c3c(sc2N=C(N1)C)CCC3
FormulaC10 H10 N2 O S
Name2-methyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one
ChEMBLCHEMBL1300272
DrugBank
ZINCZINC000018213251
PDB chain6we4 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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PDB6we4 A potent and selective PARP14 inhibitor decreases protumor macrophage gene expression and elicits inflammatory responses in tumor explants.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		H1682 G1683 Y1714 Y1727
Binding residue
(residue number reindexed from 1)		H67 G68 Y99 Y112
Annotation score1
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:6we4, PDBe:6we4, PDBj:6we4
PDBsum6we4
PubMed33705687
UniProtQ460N5|PAR14_HUMAN Protein mono-ADP-ribosyltransferase PARP14 (Gene Name=PARP14)

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