Structure of PDB 4l70 Chain A Binding Site BS01

Receptor Information
>4l70 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 ID1V9
InChIInChI=1S/C20H21N3O2/c1-2-16(14-8-4-3-5-9-14)22-19(24)13-12-18-21-17-11-7-6-10-15(17)20(25)23-18/h3-11,16H,2,12-13H2,1H3,(H,22,24)(H,21,23,25)/t16-/m0/s1
InChIKeyYAXDRRKYLDEMKO-INIZCTEOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCC(c1ccccc1)NC(=O)CCC2=Nc3ccccc3C(=O)N2
CACTVS 3.370CC[C@H](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccccc3
ACDLabs 12.01O=C(NC(c1ccccc1)CC)CCC3=Nc2c(cccc2)C(=O)N3
OpenEye OEToolkits 1.7.6CC[C@@H](c1ccccc1)NC(=O)CCC2=Nc3ccccc3C(=O)N2
CACTVS 3.370CC[CH](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccccc3
FormulaC20 H21 N3 O2
Name3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-phenylpropyl]propanamide
ChEMBLCHEMBL3092544
DrugBank
ZINC
PDB chain4l70 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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PDB4l70 Chemical Probes to Study ADP-Ribosylation: Synthesis and Biochemical Evaluation of Inhibitors of the Human ADP-Ribosyltransferase ARTD3/PARP3.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H384 G385 T386 Y414 S422 Y425 E514
Binding residue
(residue number reindexed from 1)		H206 G207 T208 Y236 S244 Y247 E336
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.66,IC50=2.2uM
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:4l70, PDBe:4l70, PDBj:4l70
PDBsum4l70
PubMed24188023
UniProtQ9Y6F1|PARP3_HUMAN Protein mono-ADP-ribosyltransferase PARP3 (Gene Name=PARP3)

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