8P5C
Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 5 millimolar X77 enantiomer S.
Summary for 8P5C
Entry DOI | 10.2210/pdb8p5c/pdb |
Descriptor | 3C-like proteinase nsp5, ~{N}-(4-~{tert}-butylphenyl)-~{N}-[(1~{S})-2-(cyclohexylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-1~{H}-imidazole-4-carboxamide, 1,2-ETHANEDIOL, ... (8 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 | 68886.99 |
Authors | |
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: 38051605DOI: 10.1021/acs.jcim.3c01497 PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (1.51 Å) |
Structure validation
Download full validation report