Crystal structure of SARS-CoV-2 3CL protease in complex with a methylbicyclo[2.2.1]heptane 2-pyrrolidone inhibitor

Crystal structure of SARS-CoV-2 3CL protease in complex with a methylbicyclo[2.2.1]heptane 2-pyrrolidone inhibitor Descriptor: (1R,2S)-2-{[N-({[(2S)-1-{[(1S,2S,4R)-bicyclo[2.2.1]heptan-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[(2S)-1-{[(1S,2S,4R)-bicyclo[2.2.1]heptan-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5, ... Authors: Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. Deposit date: 2024-02-26 Release date: 2024-07-10 Last modified: 2024-11-13 Method: X-RAY DIFFRACTION (1.35 Å) Cite: Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies. J.Med.Chem., 67, 2024

新型冠状病毒SARS-CoV-2 3CL蛋白酶（3CL protease）与甲基双环[2.2.1]庚烷（methylbicyclo[2.2.1]heptane）2-吡咯烷酮（2-pyrrolidone）抑制剂复合物的晶体结构
化合物描述：(1R,2S)-2-{[N-({[(2S)-1-{[(1S,2S,4R)-双环[2.2.1]庚烷-2-基]甲基}-5-氧代吡咯烷-2-基]甲氧基}羰基)-L-亮氨酰]氨基}-1-羟基-3-[(3S)-2-氧代吡咯烷-3-基]丙烷-1-磺酸、(1S,2S)-2-{[N-({[(2S)-1-{[(1S,2S,4R)-双环[2.2.1]庚烷-2-基]甲基}-5-氧代吡咯烷-2-基]甲氧基}羰基)-L-亮氨酰]氨基}-1-羟基-3-[(3S)-2-氧代吡咯烷-3-基]丙烷-1-磺酸
3C样蛋白酶nsp5（3C-like proteinase nsp5）……
作者：Lovell, S、Cooper, A、Battaile, K.P.、Dampalla, C.S.、Groutas, W.C.
存档日期：2024-02-26
发布日期：2024-07-10
最后修改日期：2024-11-13
检测方法：X射线衍射（X-RAY DIFFRACTION），分辨率1.35埃
引用文献：《基于结构导向设计的2-吡咯烷酮骨架强效冠状病毒抑制剂：生化、晶体学与病毒学研究》，《药物化学杂志》（J.Med.Chem.），第67卷，2024年