8V4U

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

Summary for 8V4U

• Entry DOI: 10.2210/pdb8v4u/pdb
• Descriptor: 3C-like proteinase nsp5, N-(methoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-(trifluoromethyl)-L-prolinamide (3 entities in total)
• Functional Keywords: protease sars-cov-2 covalent complex inhibitor, hydrolase-inhibitor complex, viral protein
• Biological source: Severe acute respiratory syndrome coronavirus 2
• Total number of polymer chains: 2
• Total formula weight: 68634.10

Authors

Greasley, S.E.,Ferre, R.A.,Liu, W. (deposition date: 2023-11-29, release date: 2024-05-15)

• Primary citation: Allerton, C.M.N.,Arcari, J.T.,Aschenbrenner, L.M.,Avery, M.,Bechle, B.M.,Behzadi, M.A.,Boras, B.,Buzon, L.M.,Cardin, R.D.,Catlin, N.R.,Carlo, A.A.,Coffman, K.J.,Dantonio, A.,Di, L.,Eng, H.,Farley, K.A.,Ferre, R.A.,Gernhardt, S.S.,Gibson, S.A.,Greasley, S.E.,Greenfield, S.R.,Hurst, B.L.,Kalgutkar, A.S.,Kimoto, E.,Lanyon, L.F.,Lovett, G.H.,Lian, Y.,Liu, W.,Martinez Alsina, L.A.,Noell, S.,Obach, R.S.,Owen, D.R.,Patel, N.C.,Rai, D.K.,Reese, M.R.,Rothan, H.A.,Sakata, S.,Sammons, M.F.,Sathish, J.G.,Sharma, R.,Steppan, C.M.,Tuttle, J.B.,Verhoest, P.R.,Wei, L.,Yang, Q.,Yurgelonis, I.,Zhu, Y.; A Second-Generation Oral SARS-CoV-2 Main Protease Inhibitor Clinical Candidate for the Treatment of COVID-19.; J.Med.Chem., 2024; PubMed: 38687966; DOI: 10.1021/acs.jmedchem.3c02469

Experimental method

X-RAY DIFFRACTION (1.819 Å)