Structure of PDB 6we4 Chain B Binding Site BS01

Receptor Information

>6we4 Chain B (length=183) Species: 9606 (Homo sapiens)

QQNFCVVELLPSDPEYNTVASKFNQTCSHFRIEKIERIQNPDLWNSYQAK
KKTMDAKNGQTMNEKQLFHGTDAGSVPHVNRNGFNRSAVAYGKGTYFAVN
ANYSANDTYSRPDANGRKHVYYVRVLTGIYTHGNHSLIVPPSKNPQNPTD
LYDTVTDNVHHPSLFVAFYDYQAYPEYLITFRK

Ligand information

• Ligand ID: TYG
• InChI: InChI=1S/C15H13N3OS/c1-10-3-2-4-12-14(10)17-13(18-15(12)19)9-20-11-5-7-16-8-6-11/h2-8H,9H2,1H3,(H,17,18,19)
• InChIKey: SLMCMRWSQKTOEX-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: Cc1cccc2C(=O)NC(=Nc12)CSc3ccncc3
  OpenEye OEToolkits 2.0.7: Cc1cccc2c1N=C(NC2=O)CSc3ccncc3
  ACDLabs 12.01: c1cc3c(c(C)c1)N=C(CSc2ccncc2)NC3=O
• Formula: C15 H13 N3 O S
• Name: 8-methyl-2-{[(pyridin-4-yl)sulfanyl]methyl}quinazolin-4(3H)-one
• ChEMBL: CHEMBL5177845
• PDB chain: 6we4 Chain B Residue 1901

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6we4 A potent and selective PARP14 inhibitor decreases protumor macrophage gene expression and elicits inflammatory responses in tumor explants.
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): H1682 G1683 D1685 Y1714 S1722 T1726 Y1727 R1729
• Binding residue (residue number reindexed from 1): H69 G70 D72 Y96 S104 T108 Y109 R111
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.4.2.-

Gene Ontology

Molecular Function

• GO:0003950 NAD+-protein poly-ADP-ribosyltransferase activity

External links

• PDB: RCSB:6we4, PDBe:6we4, PDBj:6we4
• PDBsum: 6we4
• PubMed: 33705687
• UniProt: Q460N5|PAR14_HUMAN Protein mono-ADP-ribosyltransferase PARP14 (Gene Name=PARP14)