Structure of PDB 4tkf Chain A Binding Site BS02

Receptor Information
>4tkf Chain A (length=199) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTH
RRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYF
AENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFS
AMKMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRP
Ligand information
Ligand ID33C
InChIInChI=1S/C25H21N3O3/c29-23(27-19-5-1-3-14-4-2-12-26-22(14)19)15-8-10-18(11-9-15)28-24(30)20-16-6-7-17(13-16)21(20)25(28)31/h1-5,8-12,16-17,20-21H,6-7,13H2,(H,27,29)/t16-,17+,20-,21+
InChIKeyLFGACFGWTJMDPZ-ALFLXDJESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc2cccnc2c(c1)NC(=O)c3ccc(cc3)N4C(=O)C5C6CCC(C6)C5C4=O
OpenEye OEToolkits 1.9.2c1cc2cccnc2c(c1)NC(=O)c3ccc(cc3)N4C(=O)[C@@H]5[C@@H]6CC[C@@H](C6)[C@@H]5C4=O
CACTVS 3.385O=C(Nc1cccc2cccnc12)c3ccc(cc3)N4C(=O)[C@@H]5[C@@H]6CC[C@@H](C6)[C@@H]5C4=O
ACDLabs 12.01O=C(Nc2c1ncccc1ccc2)c3ccc(cc3)N5C(=O)C6C4CC(CC4)C6C5=O
CACTVS 3.385O=C(Nc1cccc2cccnc12)c3ccc(cc3)N4C(=O)[CH]5[CH]6CC[CH](C6)[CH]5C4=O
FormulaC25 H21 N3 O3
Name4-[(3aR,4R,7S,7aS)-1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl]-N-(quinolin-8-yl)benzamide
ChEMBLCHEMBL1956162
DrugBank
ZINCZINC000073298514
PDB chain4tkf Chain A 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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PDB4tkf Insights into the binding of PARP inhibitors to the catalytic domain of human tankyrase-2.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		H1031 S1033 F1035 A1038 G1043 F1044 D1045 H1048 Y1050 I1059 Y1060 Y1071
Binding residue
(residue number reindexed from 1)		H70 S72 F74 A77 G82 F83 D84 H87 Y89 I98 Y99 Y110
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.55,IC50=0.285uM
BindingDB: IC50=31nM
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:4tkf, PDBe:4tkf, PDBj:4tkf
PDBsum4tkf
PubMed25286857
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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