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TitleDeconstruction of Dual-Site Tankyrase Inhibitors Provides Insights into Binding Energetics and Suggests Critical Hotspots for Ligand Optimization.
Journal, issue, pagesJ. Med. Chem., Vol. 68, Page 7263-7279, Year 2025
Publish dateMay 17, 2021 (structure data deposition date)
AuthorsSowa, S.T. / Kucukdisli, M. / Mostinski, Y. / Schaller, D.A. / Vinagreiro, C.S. / Cirillo, D. / Bosetti, C. / Brinch, S.A. / van Laar, K. / Wegert, A. ...Sowa, S.T. / Kucukdisli, M. / Mostinski, Y. / Schaller, D.A. / Vinagreiro, C.S. / Cirillo, D. / Bosetti, C. / Brinch, S.A. / van Laar, K. / Wegert, A. / Leenders, R.G.G. / Krauss, S. / Waaler, J. / Volkamer, A. / Lehtio, L. / Nazare, M.
External linksJ. Med. Chem. / PubMed:40134122
MethodsX-ray diffraction
Resolution1.6 - 2.3 Å
Structure data

PDB-7ojo:
Tankyrase 2 in complex with two small molecule fragments
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-8b6m:
Tankyrase 2 in complex with an inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

Chemicals

ChemComp-WQG:
quinazolin-4(3H)-one

ChemComp-VGZ:
4-acetamido-~{N}-(2-methoxyphenyl)benzamide

ChemComp-ZN:
Unknown entry

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

ChemComp-OY6:
~{N}-(2-methoxyphenyl)-4-[[2-(4-oxidanylidene-3~{H}-quinazolin-2-yl)ethyl-(thiophen-2-ylmethyl)carbamoyl]amino]benzamide

ChemComp-GOL:
GLYCEROL

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / Inhibitor / Complex / Poly-ADP-ribosylation / Enzyme

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