7SH7

Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI87

Summary for 7SH7

• Entry DOI: 10.2210/pdb7sh7/pdb
• Descriptor: 3C-like proteinase nsp5, benzyl [(2S,3R)-3-tert-butoxy-1-{[(2S)-3-cyclohexyl-1-oxo-1-(2-{[(3S)-2-oxopyrrolidin-3-yl]methyl}-2-propanoylhydrazinyl)propan-2-yl]amino}-1-oxobutan-2-yl]carbamate (non-preferred name) (3 entities in total)
• Functional Keywords: main protease, viral protein, hydrolase-inhibitor complex, hydrolase/inhibitor
• Biological source: Severe acute respiratory syndrome coronavirus 2
• Total number of polymer chains: 1
• Total formula weight: 34503.33

Authors

Blankenship, L.R.,Yang, K.S.,Liu, W.R. (deposition date: 2021-10-08, release date: 2023-04-12, Last modification date: 2023-11-15)

• Primary citation: Khatua, K.,Alugubelli, Y.R.,Yang, K.S.,Vulupala, V.R.,Blankenship, L.R.,Coleman, D.D.,Atla, S.,Chaki, S.P.,Geng, Z.Z.,Ma, X.R.,Xiao, J.,Chen, P.C.,Cho, C.D.,Vatansever, E.C.,Ma, Y.,Yu, G.,Neuman, B.W.,Xu, S.,Liu, W.R.; An Azapeptide Platform in Conjunction with Covalent Warheads to Uncover High-Potency Inhibitors for SARS-CoV-2 Main Protease.; Biorxiv, 2023; PubMed: 37090597; DOI: 10.1101/2023.04.11.536467

Experimental method

X-RAY DIFFRACTION (1.85 Å)