8E5X

Crystal structure of SARS-CoV-2 3CL protease in complex with a dimethyl sulfinyl benzene inhibitor

8E5X の概要

• エントリーDOI: 10.2210/pdb8e5x/pdb
• 分子名称: 3C-like proteinase, (2~{S})-2-[[(2~{S})-4-methyl-2-[[2-methyl-2-[oxidanyl(phenyl)-$l^{3}-sulfanyl]propoxy]carbonylamino]pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid, N~2~-(ethoxycarbonyl)-N-{(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}-L-leucinamide, ... (5 entities in total)
• 機能のキーワード: hydrolase, viral protein-inhibitor complex, viral protein/inhibitor
• 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: 70634.62

構造登録者

Lovell, S.,Machen, A.J.,Battaile, K.P.,Dampalla, C.S.,Groutas, W.C. (登録日: 2022-08-22, 公開日: 2022-09-07, 最終更新日: 2024-05-01)

• 主引用文献: Dampalla, C.S.,Miller, M.J.,Kim, Y.,Zabiegala, A.,Nguyen, H.N.,Madden, T.K.,Thurman, H.A.,Machen, A.J.,Cooper, A.,Liu, L.,Battaile, K.P.,Lovell, S.,Chang, K.O.,Groutas, W.C.; Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV).; Eur.J.Med.Chem., 254:115376-115376, 2023; PubMed: 37080108; DOI: 10.1016/j.ejmech.2023.115376

実験手法

X-RAY DIFFRACTION (1.7 Å)