Structure of PDB 4tkg Chain B Binding Site BS02

Receptor Information
>4tkg Chain B (length=205) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QGSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLW
ERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFG
AGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKS
FLQFSAMKMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQ
IMRPE
Ligand information
Ligand ID09L
InChIInChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)
InChIKeyFDLYAMZZIXQODN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1ccc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4CCN(CC4)C(=O)C5CC5)F
ACDLabs 12.01O=C(N4CCN(C(=O)c1c(F)ccc(c1)CC3=NNC(=O)c2c3cccc2)CC4)C5CC5
CACTVS 3.370Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCN(CC4)C(=O)C5CC5
FormulaC24 H23 F N4 O3
Name4-(3-{[4-(cyclopropylcarbonyl)piperazin-1-yl]carbonyl}-4-fluorobenzyl)phthalazin-1(2H)-one;
Olaparib
ChEMBLCHEMBL521686
DrugBankDB09074
ZINCZINC000040430143
PDB chain4tkg Chain B Residue 1202 [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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PDB4tkg Insights into the binding of PARP inhibitors to the catalytic domain of human tankyrase-2.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		H1031 G1032 I1039 D1045 H1048 Y1050 I1059 Y1060 S1068 Y1071 I1075
Binding residue
(residue number reindexed from 1)		H75 G76 I83 D89 H92 Y94 I103 Y104 S112 Y115 I119
Annotation score1
Binding affinityBindingDB: IC50=2340nM
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:4tkg, PDBe:4tkg, PDBj:4tkg
PDBsum4tkg
PubMed25286857
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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