Structure of PDB 4tk0 Chain C Binding Site BS02

Receptor Information
>4tk0 Chain C (length=208) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLYFQGSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCN
KKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIG
GMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVT
LGKSFLQFSAMKMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYL
ITYQIMRP
Ligand information
Ligand ID32Z
InChIInChI=1S/C18H26N2O2/c21-18-16-7-6-8-17(15(16)9-10-19-18)22-14-5-4-13-20-11-2-1-3-12-20/h6-8H,1-5,9-14H2,(H,19,21)
InChIKeyRVOUDNBEIXGHJY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C1NCCc2c(OCCCCN3CCCCC3)cccc12
ACDLabs 12.01O=C3c2cccc(OCCCCN1CCCCC1)c2CCN3
OpenEye OEToolkits 1.9.2c1cc2c(c(c1)OCCCCN3CCCCC3)CCNC2=O
FormulaC18 H26 N2 O2
Name5-[4-(piperidin-1-yl)butoxy]-3,4-dihydroisoquinolin-1(2H)-one
ChEMBLCHEMBL127336
DrugBank
ZINCZINC000001546076
PDB chain4tk0 Chain C 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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PDB4tk0 Insights into the binding of PARP inhibitors to the catalytic domain of human tankyrase-2.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		H1031 G1032 Y1060 F1061 K1067 S1068 Y1071
Binding residue
(residue number reindexed from 1)		H79 G80 Y108 F109 K115 S116 Y119
Annotation score1
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:4tk0, PDBe:4tk0, PDBj:4tk0
PDBsum4tk0
PubMed25286857
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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