Structure of PDB 3smi Chain A Binding Site BS01

Receptor Information
>3smi Chain A (length=177) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QNFCVVELLPSDPEYNTVASKFNQTCSHFRIEKIERIQNPDLWNSYQAKK
KTMDAKNGQTMNEKQLFHGTDAGSVPHVNRNGFNRSYAAYGKGTYFAVNA
NYSANDTYSRPDANGRKHVYYVRVLTGIYTHGNHSLIVPPSKNDLYDTVT
DNVHHPSLFVAFYDYQAYPEYLITFRK
Ligand information
Ligand IDQDR
InChIInChI=1S/C12H12N6OS/c1-6-3-2-4-7-9(6)14-8(15-10(7)19)5-20-12-16-11(13)17-18-12/h2-4H,5H2,1H3,(H,14,15,19)(H3,13,16,17,18)
InChIKeyQKVQIWSGFFADDR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1cccc2c1N=C(NC2=O)CSc3[nH]nc(n3)N
CACTVS 3.370Cc1cccc2C(=O)NC(=Nc12)CSc3[nH]nc(N)n3
ACDLabs 12.01O=C1c3cccc(c3N=C(N1)CSc2nc(nn2)N)C
FormulaC12 H12 N6 O S
Name2-{[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]methyl}-8-methylquinazolin-4(3H)-one
ChEMBL
DrugBank
ZINCZINC000007897353
PDB chain3smi Chain A Residue 1 [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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PDB3smi Family-wide chemical profiling and structural analysis of PARP and tankyrase inhibitors.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		H1601 G1602 Y1620 Y1633 S1641 Y1646
Binding residue
(residue number reindexed from 1)		H68 G69 Y87 Y95 S103 Y108
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:3smi, PDBe:3smi, PDBj:3smi
PDBsum3smi
PubMed22343925
UniProtQ460N5|PAR14_HUMAN Protein mono-ADP-ribosyltransferase PARP14 (Gene Name=PARP14)

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