Structure of PDB 4gv0 Chain A Binding Site BS01

Receptor Information
>4gv0 Chain A (length=354) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMKRVQPCSLDPATQKLITNIFSKEMFKNTMALMDLDVKKMPLGKLSKQQ
IARGFEALEALEEALKDGGQSLEELSSHFYTVIPHNFGHSQPPPINSPEL
LQAKKDMLLVLADIELAQALQAVSEQEKTVEEVPHPLDRDYQLLKCQLQL
LDSGAPEYKVIQTYLEQTGSNHRCPTLQHIWKVNQEGEEDRFQAHSKLGN
RKLLWHGTNMAVVAAILTSGLRIMPHSGGRVGKGIYFASENSKSAGYVIG
MKCGAHHVGYMFLGEVALGREHHINTDNPSLKSPPPGFDSVIARGHTEPD
PTQDTELELDGQQVVVPQGQPVPCPEFSSSTFSQSEYLIYQESQCRLRYL
LEVH
Ligand information
Ligand ID8ME
InChIInChI=1S/C18H18N4O2/c1-12(14-7-4-5-11-19-14)20-17(23)10-9-16-21-15-8-3-2-6-13(15)18(24)22-16/h2-8,11-12H,9-10H2,1H3,(H,20,23)(H,21,22,24)/t12-/m0/s1
InChIKeyHWTVYWVFOWWESR-LBPRGKRZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@@H](c1ccccn1)NC(=O)CCC2=Nc3ccccc3C(=O)N2
ACDLabs 12.01O=C(NC(c1ncccc1)C)CCC3=Nc2c(cccc2)C(=O)N3
CACTVS 3.370C[CH](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccccn3
OpenEye OEToolkits 1.7.6CC(c1ccccn1)NC(=O)CCC2=Nc3ccccc3C(=O)N2
CACTVS 3.370C[C@H](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccccn3
FormulaC18 H18 N4 O2
Name3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(pyridin-2-yl)ethyl]propanamide
ChEMBLCHEMBL3092539
DrugBank
ZINCZINC000007979424
PDB chain4gv0 Chain A Residue 601 [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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PDB4gv0 PARP Inhibitor with Selectivity Toward ADP-Ribosyltransferase ARTD3/PARP3
Resolution1.9 Å
Binding residue
(original residue number in PDB)		D284 L287 D291 H384 G385 Y414 S422 Y425 E514
Binding residue
(residue number reindexed from 1)		D106 L109 D113 H206 G207 Y236 S244 Y247 E336
Annotation score1
Binding affinityMOAD: ic50=1.3uM
Enzymatic activity
Catalytic site (original residue number in PDB) S422 Y425 E514
Catalytic site (residue number reindexed from 1) S244 Y247 E336
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:4gv0, PDBe:4gv0, PDBj:4gv0
PDBsum4gv0
PubMed23742272
UniProtQ9Y6F1|PARP3_HUMAN Protein mono-ADP-ribosyltransferase PARP3 (Gene Name=PARP3)

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