Structure of PDB 4l7l Chain A Binding Site BS01

Receptor Information
>4l7l Chain A (length=353) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKRVQPCSLDPATQKLITNIFSKEMFKNTMALMDLDVKKMPLGKLSKQQI
ARGFEALEALEEALKDGGQSLEELSSHFYTVIPHNFGHSQPPPINSPELL
QAKKDMLLVLADIELAQALQAVSEQEKTVEEVPHPLDRDYQLLKCQLQLL
DSGAPEYKVIQTYLEQTGSNHRCPTLQHIWKVNQEGEEDRFQAHSKLGNR
KLLWHGTNMAVVAAILTSGLRIMPHSGGRVGKGIYFASENSKSAGYVIGM
KCGAHHVGYMFLGEVALGREHHINTDNPSLKSPPPGFDSVIARGHTEPDP
TQDTELELDGQQVVVPQGQPVPCPEFSSSTFSQSEYLIYQESQCRLRYLL
EVH
Ligand information
Ligand ID1VA
InChIInChI=1S/C20H21N3O3/c24-13-15(12-14-6-2-1-3-7-14)21-19(25)11-10-18-22-17-9-5-4-8-16(17)20(26)23-18/h1-9,15,24H,10-13H2,(H,21,25)(H,22,23,26)/t15-/m0/s1
InChIKeyPKPIHOLUWUTPLW-HNNXBMFYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)C[C@@H](CO)NC(=O)CCC2=Nc3ccccc3C(=O)N2
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC(CO)NC(=O)CCC2=Nc3ccccc3C(=O)N2
CACTVS 3.370OC[CH](Cc1ccccc1)NC(=O)CCC2=Nc3ccccc3C(=O)N2
ACDLabs 12.01O=C(NC(Cc1ccccc1)CO)CCC3=Nc2c(cccc2)C(=O)N3
CACTVS 3.370OC[C@H](Cc1ccccc1)NC(=O)CCC2=Nc3ccccc3C(=O)N2
FormulaC20 H21 N3 O3
NameN-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide
ChEMBLCHEMBL3092553
DrugBank
ZINCZINC000098208034
PDB chain4l7l 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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PDB4l7l Chemical Probes to Study ADP-Ribosylation: Synthesis and Biochemical Evaluation of Inhibitors of the Human ADP-Ribosyltransferase ARTD3/PARP3.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		D284 H384 G385 Y414 F415 S422 Y425 E514
Binding residue
(residue number reindexed from 1)		D105 H205 G206 Y235 F236 S243 Y246 E335
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.00,IC50=1uM
Enzymatic activity
Catalytic site (original residue number in PDB) S422 Y425 E514
Catalytic site (residue number reindexed from 1) S243 Y246 E335
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:4l7l, PDBe:4l7l, PDBj:4l7l
PDBsum4l7l
PubMed24188023
UniProtQ9Y6F1|PARP3_HUMAN Protein mono-ADP-ribosyltransferase PARP3 (Gene Name=PARP3)

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