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TitleAn oral SARS-CoV-2 M pro inhibitor clinical candidate for the treatment of COVID-19.
Journal, issue, pagesScience, Vol. 374, Page 1586-1593, Year 2021
Publish dateJul 14, 2021 (structure data deposition date)
AuthorsOwen, D.R. / Allerton, C.M.N. / Anderson, A.S. / Aschenbrenner, L. / Avery, M. / Berritt, S. / Boras, B. / Cardin, R.D. / Carlo, A. / Coffman, K.J. ...Owen, D.R. / Allerton, C.M.N. / Anderson, A.S. / Aschenbrenner, L. / Avery, M. / Berritt, S. / Boras, B. / Cardin, R.D. / Carlo, A. / Coffman, K.J. / Dantonio, A. / Di, L. / Eng, H. / Ferre, R. / Gajiwala, K.S. / Gibson, S.A. / Greasley, S.E. / Hurst, B.L. / Kadar, E.P. / Kalgutkar, A.S. / Lee, J.C. / Lee, J. / Liu, W. / Mason, S.W. / Noell, S. / Novak, J.J. / Obach, R.S. / Ogilvie, K. / Patel, N.C. / Pettersson, M. / Rai, D.K. / Reese, M.R. / Sammons, M.F. / Sathish, J.G. / Singh, R.S.P. / Steppan, C.M. / Stewart, A.E. / Tuttle, J.B. / Updyke, L. / Verhoest, P.R. / Wei, L. / Yang, Q. / Zhu, Y.
External linksScience / PubMed:34726479
MethodsX-ray diffraction
Resolution1.626 - 2.498 Å
Structure data

PDB-7rfr:
Structure of SARS-CoV-2 main protease in complex with a covalent inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.626 Å

PDB-7rfs:
Structure of SARS-CoV-2 main protease in complex with a covalent inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.91 Å

PDB-7rfu:
Structure of SARS-CoV-2 main protease in complex with a covalent inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.498 Å

PDB-7rfw:
Structure of SARS-CoV-2 main protease in complex with a covalent inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.729 Å

Chemicals

ChemComp-4W8:
(1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-(4-methoxy-1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

ChemComp-HOH:
WATER

ChemComp-4WI:
(1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide / medication, antivirus, protease inhibitor*YM

ChemComp-4YG:
(1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-[N-(methanesulfonyl)-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

Source
  • severe acute respiratory syndrome coronavirus 2
KeywordsHYDROLASE/INHIBITOR / Protease SARS-CoV-2 Covalent complex inhibitor / HYDROLASE-INHIBITOR complex

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