Structure of PDB 4tk5 Chain C Binding Site BS02

Receptor Information

>4tk5 Chain C (length=208) Species: 9606 (Homo sapiens)

NLYFQGSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCN
KKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIG
GMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVT
LGKSFLQFSAMKMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYL
ITYQIMRP

Ligand information

• Ligand ID: UHB
• InChI: InChI=1S/C24H25N9O6/c25-20-16-21(28-10-27-20)33(11-29-16)24-18(36)17(35)19(39-24)23(38)32-6-4-31(5-7-32)9-15(34)30-14-3-1-2-12-13(14)8-26-22(12)37/h1-3,8,10-11,17-19,24,35-36H,4-7,9H2,(H,26,37)(H2,25,27,28)/b30-14-/t17-,18+,19-,24+/m0/s1
• InChIKey: QEUOCRGVJJDDTK-VBFAUCSFSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: c1cc2c(c(c1)NC(=O)CN3CCN(CC3)C(=O)[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)CNC2=O
  CACTVS 3.370: Nc1ncnc2n(cnc12)[CH]3O[CH]([CH](O)[CH]3O)C(=O)N4CCN(CC4)CC(=O)Nc5cccc6C(=O)NCc56
  CACTVS 3.370: Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)N4CCN(CC4)CC(=O)Nc5cccc6C(=O)NCc56
  OpenEye OEToolkits 1.7.6: c1cc2c(c(c1)NC(=O)CN3CCN(CC3)C(=O)C4C(C(C(O4)n5cnc6c5ncnc6N)O)O)CNC2=O
  ACDLabs 12.01: O=C6C5=CC=C/C(=N/C(=O)CN4CCN(C(=O)C3OC(n2cnc1c(ncnc12)N)C(O)C3O)CC4)C5=CN6
• Formula: C24 H27 N9 O6
• Name: 2-[4-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]carbonylpiperazin-1-yl]-N-(1-oxidanylidene-2,3-dihydroisoindol-4-yl)ethanamide
• PDB chain: 4tk5 Chain C Residue 1202

Receptor-Ligand Complex Structure

Structure summary

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• PDB: 4tk5 Insights into the binding of PARP inhibitors to the catalytic domain of human tankyrase-2.
• Resolution: 2.02 Å
• Binding residue (original residue number in PDB): H1031 G1032 S1033 I1039 G1043 F1044 D1045 H1048 A1049 Y1060 S1068 Y1071
• Binding residue (residue number reindexed from 1): H79 G80 S81 I87 G91 F92 D93 H96 A97 Y108 S116 Y119
• Annotation score: 1

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

External links

• PDB: RCSB:4tk5, PDBe:4tk5, PDBj:4tk5
• PDBsum: 4tk5
• PubMed: 25286857
• UniProt: Q9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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