5RL1

PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors -- Crystal Structure of SARS-CoV-2 main protease in complex with LON-WEI-adc59df6-27 (Mpro-x3113)

5RL1 の概要

• エントリーDOI: 10.2210/pdb5rl1/pdb
• Group deposition: PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors (G_1002163)
• 分子名称: 3C-like proteinase, N-(4-tert-butylphenyl)-N-[(1R)-2-[(3-methoxypropyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide, DIMETHYL SULFOXIDE, ... (4 entities in total)
• 機能のキーワード: sgc - diamond i04-1 fragment screening, pandda, xchemexplorer, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• 由来する生物種: Severe acute respiratory syndrome coronavirus 2 (2019-nCoV)
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 34549.62

構造登録者

Fearon, D.,Owen, C.D.,Douangamath, A.,Lukacik, P.,Powell, A.J.,Strain-Damerell, C.M.,Zaidman, D.,Krojer, T.,Gehrtz, P.,Wild, C.,Aimon, A.,Brandao-Neto, J.,Carbery, A.,Dunnett, L.,Gorrie-Stone, T.J.,Skyner, R.,London, N.,Walsh, M.A.,von Delft, F. (登録日: 2020-08-05, 公開日: 2020-12-02, 最終更新日: 2021-07-07)

• 主引用文献: Fearon, D.,Owen, C.D.,Douangamath, A.,Lukacik, P.,Powell, A.J.,Strain-Damerell, C.M.,Zaidman, D.,Krojer, T.,Gehrtz, P.,Wild, C.,Aimon, A.,Brandao-Neto, J.,Carbery, A.,Dunnett, L.,Gorrie-Stone, T.J.,Skyner, R.,London, N.,Walsh, M.A.,von Delft, F.; PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors; To Be Published,

実験手法

X-RAY DIFFRACTION (1.65 Å)