7VTH

The crystal structure of SARS-CoV-2 3CL protease in complex with compound 1

7VTH の概要

• エントリーDOI: 10.2210/pdb7vth/pdb
• 分子名称: 3C-like proteinase, 2-[4-[[4-[bis(fluoranyl)methoxy]-2-methyl-phenyl]amino]-2,6-bis(oxidanylidene)-3-[[3,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazin-1-yl]-N-methyl-ethanamide (3 entities in total)
• 機能のキーワード: viral protein-inhibitor complex, viral protein/inhibitor
• 由来する生物種: Severe acute respiratory syndrome coronavirus 2 (2019-nCoV, SARS-CoV-2)
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 69845.46

構造登録者

Yamamoto, S.,Tachibana, Y. (登録日: 2021-10-29, 公開日: 2022-04-06, 最終更新日: 2023-11-29)

• 主引用文献: Unoh, Y.,Uehara, S.,Nakahara, K.,Nobori, H.,Yamatsu, Y.,Yamamoto, S.,Maruyama, Y.,Taoda, Y.,Kasamatsu, K.,Suto, T.,Kouki, K.,Nakahashi, A.,Kawashima, S.,Sanaki, T.,Toba, S.,Uemura, K.,Mizutare, T.,Ando, S.,Sasaki, M.,Orba, Y.,Sawa, H.,Sato, A.,Sato, T.,Kato, T.,Tachibana, Y.; Discovery of S-217622, a Noncovalent Oral SARS-CoV-2 3CL Protease Inhibitor Clinical Candidate for Treating COVID-19.; J.Med.Chem., 65:6499-6512, 2022; PubMed: 35352927; DOI: 10.1021/acs.jmedchem.2c00117

実験手法

X-RAY DIFFRACTION (2 Å)