Structure of PDB 4tkf Chain B Binding Site BS02

Receptor Information
>4tkf Chain B (length=204) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FQGSPDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLW
ERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFG
AGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKS
FLQFSAMKMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQ
IMRP
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 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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 I1039 G1043 F1044 D1045 H1048 Y1060 Y1071 I1075
Binding residue
(residue number reindexed from 1)		H75 S77 F79 A82 I83 G87 F88 D89 H92 Y104 Y115 I119
Annotation score1
Binding affinityBindingDB: 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)

[Back to BioLiP]