8P87

Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 5 mM X77, from an "old" crystal.

Summary for 8P87

Entry DOI	10.2210/pdb8p87/pdb
Descriptor	3C-like proteinase nsp5, ACETATE ION, 1,2-ETHANEDIOL, ... (7 entities in total)
Functional Keywords	sars-cov-2, mpro, 3clpro, exscalate4cov, drug discovery, elettra, viral protein
Biological source	Severe acute respiratory syndrome coronavirus 2
Total number of polymer chains	2
Total formula weight	68446.80
Authors	Costanzi, E.,Demitri, N.,Storici, P. (deposition date: 2023-05-31, release date: 2024-05-01)
Primary citation	Albani, S.,Costanzi, E.,Hoang, G.L.,Kuzikov, M.,Frings, M.,Ansari, N.,Demitri, N.,Nguyen, T.T.,Rizzi, V.,Schulz, J.B.,Bolm, C.,Zaliani, A.,Carloni, P.,Storici, P.,Rossetti, G. Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease. J.Chem.Inf.Model., 64:892-904, 2024 Cited by PubMed: 38051605 DOI: 10.1021/acs.jcim.3c01497 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.7 Å)

Structure validation