8F45

Crystal structure of SARS-CoV-2 3CL protease in complex with a phenyl dimethyl sulfane inhibitor (cyclopropyl ketoamide warhead)

8F45 の概要

• エントリーDOI: 10.2210/pdb8f45/pdb
• 分子名称: 3C-like proteinase, (2-methyl-2-phenylsulfanyl-propyl) ~{N}-[(2~{S})-1-[[(2~{S},3~{S})-3-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate (3 entities in total)
• 機能のキーワード: hydrolase, viral protein, hydrolase-inhibitor complex, hydrolase/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: 69423.18

構造登録者

Lovell, S.,Cooper, A.,Battaile, K.P.,Dampalla, C.S.,Groutas, W.C. (登録日: 2022-11-10, 公開日: 2022-11-23, 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 (1.65 Å)