Structure of PDB 3smj Chain B Binding Site BS01

Receptor Information
>3smj Chain B (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 chain3smj Chain B Residue 2 [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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PDB3smj Family-wide chemical profiling and structural analysis of PARP and tankyrase inhibitors.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		H1601 G1602 Y1633 S1641 Y1646
Binding residue
(residue number reindexed from 1)		H67 G68 Y99 S107 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:3smj, PDBe:3smj, PDBj:3smj
PDBsum3smj
PubMed22343925
UniProtQ460N5|PAR14_HUMAN Protein mono-ADP-ribosyltransferase PARP14 (Gene Name=PARP14)

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