Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-968bafd9-1 (Mpro-P2295)

Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-968bafd9-1 (Mpro-P2295) Descriptor: (4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(1-methoxycyclopropyl)methanesulfonyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide, 3C-like proteinase, CHLORIDE ION, ... Authors: Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. Deposit date: 2023-08-11 Release date: 2023-11-08 Last modified: 2023-12-06 Method: X-RAY DIFFRACTION (1.863 Å) Cite: Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors. Science, 382, 2023

团队提交的新型冠状病毒（SARS-CoV-2）主蛋白酶（main protease）与新冠登月计划（COVID Moonshot）来源抑制剂的复合物晶体结构——新型冠状病毒主蛋白酶与EDJ-MED-968bafd9-1（Mpro-P2295）的复合物晶体结构
配体描述：(4S)-6-氯-N-(异喹啉-4-基)-2-[(1-甲氧基环丙基)甲磺酰基]-1-氧代-1,2,3,4-四氢异喹啉-4-甲酰胺、3C样蛋白酶（3C-like proteinase）、氯离子（CHLORIDE ION）等
作者：Fearon, D.、Aimon, A.、Aschenbrenner, J.C.、Balcomb, B.H.、Bertram, F.K.R.、Brandao-Neto, J.、Dias, A.、Douangamath, A.、Dunnett, L.、Godoy, A.S.、Gorrie-Stone, T.J.、Koekemoer, L.、Krojer, T.、Lithgo, R.M.、Lukacik, P.、Marples, P.G.、Mikolajek, H.、Nelson, E.、Owen, C.D.、Powell, A.J.、Rangel, V.L.、Skyner, R.、Strain-Damerell, C.M.、Thompson, W.、Tomlinson, C.W.E.、Wild, C.、Walsh, M.A.、von Delft, F.
提交日期：2023-08-11
发布日期：2023-11-08
最后修改日期：2023-12-06
实验方法：X射线衍射（X-RAY DIFFRACTION，分辨率1.863埃）
引用文献：《强效非共价新型冠状病毒主蛋白酶抑制剂的开放科学发现》，《科学（Science）》，第382卷，2023年