Structure of PDB 4tkg Chain A Binding Site BS02
Receptor Information
>4tkg Chain A (length=200) Species:
9606
(Homo sapiens) [
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DKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTH
RRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYF
AENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFS
AMKMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPE
Ligand information
Ligand ID
09L
InChI
InChI=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)
InChIKey
FDLYAMZZIXQODN-UHFFFAOYSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.7.2
c1ccc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4CCN(CC4)C(=O)C5CC5)F
ACDLabs 12.01
O=C(N4CCN(C(=O)c1c(F)ccc(c1)CC3=NNC(=O)c2c3cccc2)CC4)C5CC5
CACTVS 3.370
Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCN(CC4)C(=O)C5CC5
Formula
C24 H23 F N4 O3
Name
4-(3-{[4-(cyclopropylcarbonyl)piperazin-1-yl]carbonyl}-4-fluorobenzyl)phthalazin-1(2H)-one;
Olaparib
ChEMBL
CHEMBL521686
DrugBank
DB09074
ZINC
ZINC000040430143
PDB chain
4tkg Chain A Residue 1202 [
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Receptor-Ligand Complex Structure
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PDB
4tkg
Insights into the binding of PARP inhibitors to the catalytic domain of human tankyrase-2.
Resolution
1.95 Å
Binding residue
(original residue number in PDB)
H1031 G1032 I1039 H1048 Y1050 I1059 Y1060 F1061 S1068 Y1071 I1075 E1138
Binding residue
(residue number reindexed from 1)
H70 G71 I78 H87 Y89 I98 Y99 F100 S107 Y110 I114 E177
Annotation score
1
Binding affinity
PDBbind-CN
: -logKd/Ki=6.85,IC50=0.140uM
BindingDB: 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
PDBsum
4tkg
PubMed
25286857
UniProt
Q9H2K2
|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)
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