Structure of PDB 5ece Chain C Binding Site BS01

Receptor Information
>5ece Chain C (length=203) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AGTILLDLAPEDKEYQSVEEEMQSTIREHRDGGNAGGIFNRYNVIRIQKV
VNKKLRERFCHRQKEVSEENHNHHNERMLFHGSPFINAIIHKGFDERHAA
GIYFAENSSKSNQYVYGIGGGTGCPTHKDRSCYICHRQMLFCRVTLGKSF
LQFSTIKMAHAPPGHHSVIGRPSVLAYAEYVIYRGEQAYPEYLITYQIMK
PEA
Ligand information
Ligand ID5N2
InChIInChI=1S/C26H22N6O2/c27-17-20-7-4-10-28-24(20)31-11-13-32(14-12-31)26(34)19-6-3-5-18(15-19)16-23-21-8-1-2-9-22(21)25(33)30-29-23/h1-10,15H,11-14,16H2,(H,30,33)
InChIKeyZDDPBFWHZOJFHF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C1NN=C(Cc2cccc(c2)C(=O)N3CCN(CC3)c4ncccc4C#N)c5ccccc15
OpenEye OEToolkits 2.0.4c1ccc2c(c1)C(=NNC2=O)Cc3cccc(c3)C(=O)N4CCN(CC4)c5c(cccn5)C#N
FormulaC26 H22 N6 O2
Name2-[4-[3-[(4-oxidanylidene-3~{H}-phthalazin-1-yl)methyl]phenyl]carbonylpiperazin-1-yl]pyridine-3-carbonitrile
ChEMBLCHEMBL3740104
DrugBank
ZINCZINC000263621332
PDB chain5ece Chain C Residue 1403 [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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PDB5ece Discovery of AZ0108, an orally bioavailable phthalazinone PARP inhibitor that blocks centrosome clustering.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		H1184 G1185 F1188 I1192 F1197 H1201 I1212 Y1213 K1220 S1221 Y1224 E1291
Binding residue
(residue number reindexed from 1)		H81 G82 F85 I89 F94 H98 I102 Y103 K110 S111 Y114 E179
Annotation score1
Binding affinityMOAD: ic50=9nM
BindingDB: IC50=9.0nM
Enzymatic activity
Enzyme Commision number 2.4.2.-
2.4.2.30: NAD(+) ADP-ribosyltransferase.
Gene Ontology
Molecular Function
GO:0003950 NAD+-protein poly-ADP-ribosyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:5ece, PDBe:5ece, PDBj:5ece
PDBsum5ece
PubMed26546219
UniProtO95271|TNKS1_HUMAN Poly [ADP-ribose] polymerase tankyrase-1 (Gene Name=TNKS)

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