7S6Z

Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI33

Summary for 7S6Z

Entry DOI	10.2210/pdb7s6z/pdb
Descriptor	3C-like proteinase, (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(2S,3R)-4-(ethylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (3 entities in total)
Functional Keywords	main protease, viral protein, hydrolase-inhibitor complex, hydrolase/inhibitor
Biological source	Severe acute respiratory syndrome coronavirus 2 (2019-nCoV, SARS-CoV-2, COVID-19 virus)
Total number of polymer chains	1
Total formula weight	34346.26
Authors	Yang, K.S.,Sankaran, B.,Liu, W.R. (deposition date: 2021-09-15, release date: 2022-07-27, Last modification date: 2023-10-18)
Primary citation	Alugubelli, Y.R.,Geng, Z.Z.,Yang, K.S.,Shaabani, N.,Khatua, K.,Ma, X.R.,Vatansever, E.C.,Cho, C.C.,Ma, Y.,Xiao, J.,Blankenship, L.R.,Yu, G.,Sankaran, B.,Li, P.,Allen, R.,Ji, H.,Xu, S.,Liu, W.R. A systematic exploration of boceprevir-based main protease inhibitors as SARS-CoV-2 antivirals. Eur.J.Med.Chem., 240:114596-114596, 2022 Cited by PubMed: 35839690 DOI: 10.1016/j.ejmech.2022.114596 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.85 Å)

Structure validation