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TitleRepurposing the HCV NS3-4A protease drug boceprevir as COVID-19 therapeutics.
Journal, issue, pagesRsc Med Chem, Vol. 12, Page 370-379, Year 2020
Publish dateJul 14, 2020 (structure data deposition date)
AuthorsOerlemans, R. / Ruiz-Moreno, A.J. / Cong, Y. / Dinesh Kumar, N. / Velasco-Velazquez, M.A. / Neochoritis, C.G. / Smith, J. / Reggiori, F. / Groves, M.R. / Domling, A.
External linksRsc Med Chem / PubMed:34041486
MethodsX-ray diffraction
Resolution2.1 Å
Structure data

PDB-6zrt:
Crystal structure of SARS CoV2 main protease in complex with inhibitor Telaprevir
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-6zru:
Crystal structure of SARS CoV2 main protease in complex with inhibitor Boceprevir
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

Chemicals

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-SV6:
(1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide / antivirus, protease inhibitor*YM

ChemComp-HOH:
WATER

ChemComp-U5G:
boceprevir (bound form)

Source
  • severe acute respiratory syndrome coronavirus 2
KeywordsVIRAL PROTEIN / Protease / Telaprevir / inhibitor / Boceprevir

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