Structure of PDB 4gv4 Chain A Binding Site BS01

Receptor Information
>4gv4 Chain A (length=357) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMKRVQPCSLDPATQKLITNIFSKEMFKNTMALMDLDVKKMPLGKLSKQQ
IARGFEALEALEEALKGPTDGGQSLEELSSHFYTVIPHNFGHSQPPPINS
PELLQAKKDMLLVLADIELAQALQAVSEQEKTVEEVPHPLDRDYQLLKCQ
LQLLDSGAPEYKVIQTYLEQTGSNHRCPTLQHIWKVNQEGEEDRFQAHSK
LGNRKLLWHGTNMAVVAAILTSGLRIMPHSGGRVGKGIYFASENSKSAGY
VIGMKCGAHHVGYMFLGEVALGREHHINTDNPSLKSPPPGFDSVIARGHT
EPDPTQDTELELDGQQVVVPQGQPVPCPEFSSSTFSQSEYLIYQESQCRL
RYLLEVH
Ligand information
Ligand IDMEJ
InChIInChI=1S/C19H19N3O2/c1-13(14-7-3-2-4-8-14)20-18(23)12-11-17-21-16-10-6-5-9-15(16)19(24)22-17/h2-10,13H,11-12H2,1H3,(H,20,23)(H,21,22,24)/t13-/m0/s1
InChIKeyQIHBWVVVRYYYRO-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@@H](c1ccccc1)NC(=O)CCC2=Nc3ccccc3C(=O)N2
OpenEye OEToolkits 1.7.6CC(c1ccccc1)NC(=O)CCC2=Nc3ccccc3C(=O)N2
CACTVS 3.370C[C@H](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccccc3
ACDLabs 12.01O=C(NC(c1ccccc1)C)CCC3=Nc2c(cccc2)C(=O)N3
CACTVS 3.370C[CH](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccccc3
FormulaC19 H19 N3 O2
Name3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-phenylethyl]propanamide
ChEMBLCHEMBL3092537
DrugBank
ZINCZINC000017322922
PDB chain4gv4 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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PDB4gv4 PARP Inhibitor with Selectivity Toward ADP-Ribosyltransferase ARTD3/PARP3
Resolution1.8 Å
Binding residue
(original residue number in PDB)		H384 G385 Y414 S422 Y425 E514
Binding residue
(residue number reindexed from 1)		H209 G210 Y239 S247 Y250 E339
Annotation score1
Binding affinityMOAD: ic50=0.89uM
Enzymatic activity
Catalytic site (original residue number in PDB) S422 Y425 E514
Catalytic site (residue number reindexed from 1) S247 Y250 E339
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:4gv4, PDBe:4gv4, PDBj:4gv4
PDBsum4gv4
PubMed23742272
UniProtQ9Y6F1|PARP3_HUMAN Protein mono-ADP-ribosyltransferase PARP3 (Gene Name=PARP3)

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