Structure of PDB 4f0e Chain A Binding Site BS01

Receptor Information
>4f0e Chain A (length=198) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNLPEHWTDMNHQLFCMVQLEPGQSEYNTIKDKFTRTCSSYAIEKIERIQ
NAFLWQSYQVKKRQMDIKNDHKNNERLLFHGTDADSVPYVNQHGFNRSCA
GKNAVSYGKGTYFAVDASYSAKDTYSKPDSNGRKHMYVVRVLTGVFTKGR
AGLVTPPPKNPHNPTDLFDSVTNNTRSPKLFVVFFDNQAYPEYLITFT
Ligand information
Ligand ID0RU
InChIInChI=1S/C14H12N4OS/c1-9-4-2-5-10-12(9)17-11(18-13(10)19)8-20-14-15-6-3-7-16-14/h2-7H,8H2,1H3,(H,17,18,19)
InChIKeyANAUZAZPUGQDNM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C2N=C(Nc1c(cccc12)C)CSc3ncccn3
OpenEye OEToolkits 1.7.6Cc1cccc2c1NC(=NC2=O)CSc3ncccn3
CACTVS 3.370Cc1cccc2C(=O)N=C(CSc3ncccn3)Nc12
FormulaC14 H12 N4 O S
Name8-methyl-2-[(pyrimidin-2-ylsulfanyl)methyl]quinazolin-4(1H)-one
ChEMBLCHEMBL5187963
DrugBank
ZINCZINC000008069869
PDB chain4f0e Chain A Residue 701 [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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PDB4f0e Discovery of Ligands for ADP-Ribosyltransferases via Docking-Based Virtual Screening.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		H537 G538 D540 G558 N560 Y569 Y576 T581 Y582
Binding residue
(residue number reindexed from 1)		H80 G81 D83 G101 N103 Y112 Y119 T124 Y125
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:4f0e, PDBe:4f0e, PDBj:4f0e
PDBsum4f0e
PubMed22823910
UniProtQ460N3|PAR15_HUMAN Protein mono-ADP-ribosyltransferase PARP15 (Gene Name=PARP15)

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