Structure of PDB 3u9y Chain A Binding Site BS02

Receptor Information
>3u9y Chain A (length=208) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVC
NKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYI
GGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRV
TLGKSFLQFSAMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLI
TYQIMRPE
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 chain3u9y Chain A Residue 1165 [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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PDB3u9y Structural basis of selective inhibition of human tankyrases.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		H1031 G1032 F1035 I1039 D1045 H1048 A1049 Y1050 I1059 Y1060 S1068 Y1071 I1075 E1138
Binding residue
(residue number reindexed from 1)		H80 G81 F84 I88 D94 H97 A98 Y99 I108 Y109 S117 Y120 I124 E185
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:3u9y, PDBe:3u9y, PDBj:3u9y
PDBsum3u9y
PubMed22233320
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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