Structure of PDB 3ce0 Chain A Binding Site BS01

Receptor Information
>3ce0 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 IDP34
InChIInChI=1S/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyUYJZZVDLGDDTCL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(C)CC(=O)Nc1ccc2c(c1)-c3ccccc3C(=O)N2
CACTVS 3.341CN(C)CC(=O)Nc1ccc2NC(=O)c3ccccc3c2c1
ACDLabs 10.04O=C(Nc3ccc1c(c2c(C(=O)N1)cccc2)c3)CN(C)C
FormulaC17 H17 N3 O2
NameN~2~,N~2~-DIMETHYL-N~1~-(6-OXO-5,6-DIHYDROPHENANTHRIDIN-2-YL)GLYCINAMIDE
ChEMBLCHEMBL372303
DrugBankDB08348
ZINCZINC000000008960
PDB chain3ce0 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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PDB3ce0 Structural basis for inhibitor specificity in human poly(ADP-ribose) polymerase-3.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		D284 H384 G385 Y414 F415 S422 Y425 E514
Binding residue
(residue number reindexed from 1)		D104 H204 G205 Y234 F235 S242 Y245 E334
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.15,Kd=0.7uM
BindingDB: IC50=1430nM
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:3ce0, PDBe:3ce0, PDBj:3ce0
PDBsum3ce0
PubMed19354255
UniProtQ9Y6F1|PARP3_HUMAN Protein mono-ADP-ribosyltransferase PARP3 (Gene Name=PARP3)

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