8P57

Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 75 micromolar X77.

8P57 の概要

• エントリーDOI: 10.2210/pdb8p57/pdb
• 分子名称: 3C-like proteinase nsp5, CHLORIDE ION, N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide, ... (7 entities in total)
• 機能のキーワード: sars-cov-2, mpro, 3clpro, exscalate4cov, drug discovery, elettra, viral protein
• 由来する生物種: Severe acute respiratory syndrome coronavirus 2
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 68704.72

構造登録者

Costanzi, E.,Demitri, N.,Storici, P. (登録日: 2023-05-23, 公開日: 2024-05-01)

• 主引用文献: 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; PubMed: 38051605; DOI: 10.1021/acs.jcim.3c01497

実験手法

X-RAY DIFFRACTION (1.6 Å)