7PHZ
Crystal structure of X77 bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 in spacegroup P2(1)2(1)2(1).
Summary for 7PHZ
Entry DOI | 10.2210/pdb7phz/pdb |
Descriptor | Replicase polyprotein 1ab, N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide, 1,2-ETHANEDIOL, ... (7 entities in total) |
Functional Keywords | sars-cov-2, mpro, 3clpro, exscalate4cov, drug discovery, elettra, viral protein, x77 |
Biological source | Severe acute respiratory syndrome coronavirus 2 (2019-nCoV, SARS-CoV-2) |
Total number of polymer chains | 2 |
Total formula weight | 69075.62 |
Authors | Costanzi, E.,Demitri, N.,Storici, P. (deposition date: 2021-08-19, release date: 2022-09-07, Last modification 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: 38051605DOI: 10.1021/acs.jcim.3c01497 PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (1.66 Å) |
Structure validation
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