Structure of PDB 3se2 Chain B Binding Site BS01

Receptor Information
>3se2 Chain B (length=187) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KQQNFCVVELLPSDPEYNTVASKFNQTCSHFRIEKIERIQNPDLWNSYQA
KKKTMDAKNGQTMNEKQLFHGTDAGSVPHVNRNGFNRSYAGAVAYGKGTY
FAVNANYSANDTYSRPDANGRKHVYYVRVLTGIYTHGNHSLIVPPSKNPQ
NPTDLYDTVTDNVHHPSLFVAFYDYQAYPEYLITFRK
Ligand information
Ligand IDLDR
InChIInChI=1S/C13H9NO/c15-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)14-13/h1-8H,(H,14,15)
InChIKeyRZFVLEJOHSLEFR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370O=C1Nc2ccccc2c3ccccc13
ACDLabs 12.01O=C2c3c(c1c(cccc1)N2)cccc3
OpenEye OEToolkits 1.7.2c1ccc2c(c1)-c3ccccc3NC2=O
FormulaC13 H9 N O
Namephenanthridin-6(5H)-one
ChEMBLCHEMBL45245
DrugBank
ZINCZINC000008580818
PDB chain3se2 Chain B Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3se2 Family-wide chemical profiling and structural analysis of PARP and tankyrase inhibitors.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		H1601 G1602 A1625 Y1633 Y1640 S1641 Y1646
Binding residue
(residue number reindexed from 1)		H70 G71 A92 Y100 Y107 S108 Y113
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:3se2, PDBe:3se2, PDBj:3se2
PDBsum3se2
PubMed22343925
UniProtQ460N5|PAR14_HUMAN Protein mono-ADP-ribosyltransferase PARP14 (Gene Name=PARP14)

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