Structure of PDB 4l7u Chain A Binding Site BS01

Receptor Information
>4l7u Chain A (length=352) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KRVQPCSLDPATQKLITNIFSKEMFKNTMALMDLDVKKMPLGKLSKQQIA
RGFEALEALEEALKDGGQSLEELSSHFYTVIPHNFGHSQPPPINSPELLQ
AKKDMLLVLADIELAQALQAVSEQEKTVEEVPHPLDRDYQLLKCQLQLLD
SGAPEYKVIQTYLEQTGSNHRCPTLQHIWKVNQEGEEDRFQAHSKLGNRK
LLWHGTNMAVVAAILTSGLRIMPHSGGRVGKGIYFASENSKSAGYVIGMK
CGAHHVGYMFLGEVALGREHHINTDNPSLKSPPPGFDSVIARGHTEPDPT
QDTELELDGQQVVVPQGQPVPCPEFSSSTFSQSEYLIYQESQCRLRYLLE
VH
Ligand information
Ligand ID1VC
InChIInChI=1S/C21H21N3O4/c1-28-21(27)17(13-14-7-3-2-4-8-14)23-19(25)12-11-18-22-16-10-6-5-9-15(16)20(26)24-18/h2-10,17H,11-13H2,1H3,(H,23,25)(H,22,24,26)/t17-/m0/s1
InChIKeyVBHDTUSGPSUCNL-KRWDZBQOSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(OC)C(NC(=O)CCC2=Nc1c(cccc1)C(=O)N2)Cc3ccccc3
OpenEye OEToolkits 1.7.6COC(=O)C(Cc1ccccc1)NC(=O)CCC2=Nc3ccccc3C(=O)N2
CACTVS 3.370COC(=O)[CH](Cc1ccccc1)NC(=O)CCC2=Nc3ccccc3C(=O)N2
CACTVS 3.370
OpenEye OEToolkits 1.7.6		COC(=O)[C@H](Cc1ccccc1)NC(=O)CCC2=Nc3ccccc3C(=O)N2
FormulaC21 H21 N3 O4
Namemethyl N-[3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanoyl]-L-phenylalaninate
ChEMBLCHEMBL3092523
DrugBank
ZINCZINC000008135174
PDB chain4l7u 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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PDB4l7u Chemical Probes to Study ADP-Ribosylation: Synthesis and Biochemical Evaluation of Inhibitors of the Human ADP-Ribosyltransferase ARTD3/PARP3.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		V288 H384 G385 T386 N387 V390 Y414 K421 S422 Y425 E514
Binding residue
(residue number reindexed from 1)		V108 H204 G205 T206 N207 V210 Y234 K241 S242 Y245 E334
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) S242 Y245 E334
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:4l7u, PDBe:4l7u, PDBj:4l7u
PDBsum4l7u
PubMed24188023
UniProtQ9Y6F1|PARP3_HUMAN Protein mono-ADP-ribosyltransferase PARP3 (Gene Name=PARP3)

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