6Y2F

Crystal structure (monoclinic form) of the complex resulting from the reaction between SARS-CoV-2 (2019-nCoV) main protease and tert-butyl (1-((S)-1-(((S)-4-(benzylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)butan-2-yl)amino)-3-cyclopropyl-1-oxopropan-2-yl)-2-oxo-1,2-dihydropyridin-3-yl)carbamate (alpha-ketoamide 13b)

6Y2F の概要

• エントリーDOI: 10.2210/pdb6y2f/pdb
• 分子名称: 3C-like proteinase, DIMETHYL SULFOXIDE, ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate, ... (4 entities in total)
• 機能のキーワード: novel coronavirus, alpha-ketoamide, antiviral, drug design, 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: 1
• 化学式量合計: 34499.37

構造登録者

Zhang, L.,Lin, D.,Sun, X.,Hilgenfeld, R. (登録日: 2020-02-15, 公開日: 2020-03-04, 最終更新日: 2024-02-07)

• 主引用文献: Zhang, L.,Lin, D.,Sun, X.,Curth, U.,Drosten, C.,Sauerhering, L.,Becker, S.,Rox, K.,Hilgenfeld, R.; Crystal structure of SARS-CoV-2 main protease provides a basis for design of improved alpha-ketoamide inhibitors.; Science, 368:409-412, 2020; PubMed: 32198291; DOI: 10.1126/science.abb3405

実験手法

X-RAY DIFFRACTION (1.95 Å)