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 JAG-UCB-52b62a6f-11 (Mpro-x12136)

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 JAG-UCB-52b62a6f-11 (Mpro-x12136) Descriptor: (4R)-6-chloro-N-[(4S)-7-methyl[1,2,4]triazolo[4,3-a]pyridin-8-yl]-3,4-dihydro-2H-1-benzopyran-4-carboxamide, 3C-like proteinase, DIMETHYL SULFOXIDE 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 (1.572 Å) Cite: Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors. Science, 382, 2023

本数据集为COVID Moonshot项目来源的严重急性呼吸综合征冠状病毒2型主蛋白酶（SARS-CoV-2 main protease）与抑制剂复合物的联合提交结构，具体为该主蛋白酶与JAG-UCB-52b62a6f-11（Mpro-x12136）结合的晶体结构。描述物：(4R)-6-氯-N-[(4S)-7-甲基[1,2,4]三唑并[4,3-a]吡啶-8-基]-3,4-二氢-2H-1-苯并吡喃-4-甲酰胺，靶标为3C样蛋白酶（3C-like proteinase），溶剂为二甲基亚砜（DIMETHYL SULFOXIDE）。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年8月11日；发布日期：2023年11月8日；最后修改日期：2023年12月6日。检测方法：X射线衍射法（X-RAY DIFFRACTION），分辨率为1.572埃（Å）。引用文献：《强效非共价SARS-CoV-2主蛋白酶抑制剂的开放科学发现》，发表于《科学》（Science）2023年第382卷。