8OKL

Crystal structure of F2F-2020185-01X bound to the main protease (3CLpro/Mpro) of SARS-CoV-2.

Summary for 8OKL

• Entry DOI: 10.2210/pdb8okl/pdb
• Descriptor: 3C-like proteinase nsp5, tert-butyl-N-[(2S)-1-[(2S,4S)-4-methoxy-2-[[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxidanylidene-butan-2-yl]carbamate, 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: 69009.44

Authors

Costanzi, E.,Demitri, N.,Storici, P. (deposition date: 2023-03-28, release date: 2023-05-03, Last modification date: 2024-02-07)

• Primary citation: Stefanelli, I.,Corona, A.,Cerchia, C.,Cassese, E.,Improta, S.,Costanzi, E.,Pelliccia, S.,Morasso, S.,Esposito, F.,Paulis, A.,Scognamiglio, S.,Di Leva, F.S.,Storici, P.,Brindisi, M.,Tramontano, E.,Cannalire, R.,Summa, V.; Broad-spectrum coronavirus 3C-like protease peptidomimetic inhibitors effectively block SARS-CoV-2 replication in cells: Design, synthesis, biological evaluation, and X-ray structure determination.; Eur.J.Med.Chem., 253:115311-115311, 2023; PubMed: 37043904; DOI: 10.1016/j.ejmech.2023.115311

Experimental method

X-RAY DIFFRACTION (1.5 Å)