7B3E

Crystal structure of myricetin covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2

Summary for 7B3E

• Entry DOI: 10.2210/pdb7b3e/pdb
• Descriptor: Main Protease, 1,2-ETHANEDIOL, CHLORIDE ION, ... (6 entities in total)
• Functional Keywords: sars-cov-2, mpro, 3clpro, exscalate4cov, drug discovery, elettra, viral protein, myricetin
• Biological source: Severe acute respiratory syndrome coronavirus 2 (2019-nCoV)
• Total number of polymer chains: 2
• Total formula weight: 68966.69

Authors

Costanzi, E.,Demitri, N.,Giabbai, B.,Storici, P. (deposition date: 2020-11-30, release date: 2021-01-13, Last modification date: 2024-01-31)

• Primary citation: Kuzikov, M.,Costanzi, E.,Reinshagen, J.,Esposito, F.,Vangeel, L.,Wolf, M.,Ellinger, B.,Claussen, C.,Geisslinger, G.,Corona, A.,Iaconis, D.,Talarico, C.,Manelfi, C.,Cannalire, R.,Rossetti, G.,Gossen, J.,Albani, S.,Musiani, F.,Herzog, K.,Ye, Y.,Giabbai, B.,Demitri, N.,Jochmans, D.,Jonghe, S.,Rymenants, J.,Summa, V.,Tramontano, E.,Beccari, A.R.,Leyssen, P.,Storici, P.,Neyts, J.,Gribbon, P.,Zaliani, A.; Identification of Inhibitors of SARS-CoV-2 3CL-Pro Enzymatic Activity Using a Small Molecule in Vitro Repurposing Screen.; Acs Pharmacol Transl Sci, 4:1096-1110, 2021; PubMed: 35287429; DOI: 10.1021/acsptsci.0c00216

Experimental method

X-RAY DIFFRACTION (1.77 Å)