Structure of PDB 4tor Chain C Binding Site BS02

Receptor Information
>4tor Chain C (length=209) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTILLDLAPEDKEYQSVEEEMQSTIREHRDGGNAGGIFNRYNVIRIQKVV
NKKLRERFCHRQKEVSEENHNHHNERMLFHGSPFINAIIHKGFDERHAYI
GGMFGAGIYFAENSSKSNQYVYGIGGGTGCPTHKDRSCYICHRQMLFCRV
TLGKSFLQFSTIKMAHAPPGHHSVIGRPSVNGLAYAEYVIYRGEQAYPEY
LITYQIMKP
Ligand information
Ligand IDIW8
InChIInChI=1S/C25H28BrN3O4S/c1-4-28(21-7-5-6-17(2)14-21)25(31)19-8-11-27(12-9-19)34(32,33)24-16-23-20(15-22(24)26)10-13-29(23)18(3)30/h5-7,10,13-16,19H,4,8-9,11-12H2,1-3H3
InChIKeyPCDHUAUNNCKKQB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(c2cc1n(C(=O)C)ccc1cc2Br)N4CCC(C(=O)N(c3cc(ccc3)C)CC)CC4
OpenEye OEToolkits 1.9.2CCN(c1cccc(c1)C)C(=O)C2CCN(CC2)S(=O)(=O)c3cc4c(ccn4C(=O)C)cc3Br
CACTVS 3.385CCN(C(=O)C1CCN(CC1)[S](=O)(=O)c2cc3n(ccc3cc2Br)C(C)=O)c4cccc(C)c4
FormulaC25 H28 Br N3 O4 S
Name1-[(1-acetyl-5-bromo-1H-indol-6-yl)sulfonyl]-N-ethyl-N-(3-methylphenyl)piperidine-4-carboxamide
ChEMBL
DrugBank
ZINCZINC000230498717
PDB chain4tor Chain C Residue 1402 [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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PDB4tor Disruption of Wnt/ beta-Catenin Signaling and Telomeric Shortening Are Inextricable Consequences of Tankyrase Inhibition in Human Cells.
Resolution1.501 Å
Binding residue
(original residue number in PDB)		S1186 F1188 I1192 K1195 D1198 H1201 Y1213 I1228
Binding residue
(residue number reindexed from 1)		S82 F84 I88 K91 D94 H97 Y109 I124
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:4tor, PDBe:4tor, PDBj:4tor
PDBsum4tor
PubMed25939383
UniProtO95271|TNKS1_HUMAN Poly [ADP-ribose] polymerase tankyrase-1 (Gene Name=TNKS)

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