Structure of PDB 6fym Chain D Binding Site BS01

Receptor Information
>6fym Chain D (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 IDEBB
InChIInChI=1S/C15H14N4OS/c1-9-4-5-11-13(10(9)2)18-12(19-14(11)20)8-21-15-16-6-3-7-17-15/h3-7H,8H2,1-2H3,(H,18,19,20)
InChIKeyNHFMMPLQVIZDPX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc2C(=O)NC(=Nc2c1C)CSc3ncccn3
OpenEye OEToolkits 2.0.6Cc1ccc2c(c1C)N=C(NC2=O)CSc3ncccn3
FormulaC15 H14 N4 O S
Name7,8-dimethyl-2-(pyrimidin-2-ylsulfanylmethyl)-3~{H}-quinazolin-4-one
ChEMBLCHEMBL5186007
DrugBank
ZINC
PDB chain6fym Chain D 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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PDB6fym A Potent and Selective PARP11 Inhibitor Suggests Coupling between Cellular Localization and Catalytic Activity.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		H1682 G1683 T1684 D1685 Y1701 G1703 Y1714 Y1721 S1722 Y1727
Binding residue
(residue number reindexed from 1)		H70 G71 T72 D73 Y89 G91 Y102 Y109 S110 Y115
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:6fym, PDBe:6fym, PDBj:6fym
PDBsum6fym
PubMed30344052
UniProtQ460N5|PAR14_HUMAN Protein mono-ADP-ribosyltransferase PARP14 (Gene Name=PARP14)

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