7RFS

Structure of SARS-CoV-2 main protease in complex with a covalent inhibitor

Summary for 7RFS

• Entry DOI: 10.2210/pdb7rfs/pdb
• Descriptor: 3C-like proteinase, (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 (3 entities in total)
• Functional Keywords: protease sars-cov-2 covalent complex inhibitor, hydrolase-inhibitor complex, hydrolase/inhibitor
• Biological source: Severe acute respiratory syndrome coronavirus 2 (2019-nCoV, SARS-CoV-2)
• Total number of polymer chains: 1
• Total formula weight: 34327.09

Authors

Greasley, S.E.,Ferre, R.A.,Liu, W.,Stewart, A.E. (deposition date: 2021-07-14, release date: 2021-11-10, Last modification date: 2022-01-05)

• Primary citation: 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.; An oral SARS-CoV-2 M pro inhibitor clinical candidate for the treatment of COVID-19.; Science, 374:1586-1593, 2021; PubMed: 34726479; DOI: 10.1126/science.abl4784

Experimental method

X-RAY DIFFRACTION (1.91 Å)