Structure of SARS-CoV-2 Main Protease bound to Triglycidyl isocyanurate.

Structure of SARS-CoV-2 Main Protease bound to Triglycidyl isocyanurate. Descriptor: 1-[(2~{R})-2-oxidanylpropyl]-3-[[(2~{R})-oxiran-2-yl]methyl]-5-[[(2~{S})-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione, 3C-like proteinase, Triglycidyl isocyanurate Authors: Ewert, W, Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. Deposit date: 2020-10-22 Release date: 2020-12-02 Last modified: 2024-11-20 Method: X-RAY DIFFRACTION (2.59 Å) Cite: X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease. Science, 372, 2021

与异氰尿酸三缩水甘油酯（Triglycidyl isocyanurate）结合的SARS-CoV-2主蛋白酶结构。描述项：1-[(2R)-2-羟丙基]-3-[[(2R)-环氧乙-2-基]甲基]-5-[[(2S)-环氧乙-2-基]甲基]-1,3,5-三嗪烷-2,4,6-三酮、3C样蛋白酶（3C-like proteinase）、异氰尿酸三缩水甘油酯。作者：Ewert W、Guenther S、Reinke P、Oberthuer D、Yefanov O、Gelisio L、Ginn H、Lieske J、Domaracky M、Brehm W、Rahmani Mashour A、White TA、Knoska J、Pena Esperanza G、Koua F、Tolstikova A、Groessler M、Fischer P、Hennicke V、Fleckenstein H、Trost F、Galchenkova M、Gevorkov Y、Li C、Awel S、Paulraj LX、Ullah N、Falke S、Alves Franca B、Schwinzer M、Brognaro H、Werner N、Perbandt M、Tidow H、Seychell B、Beck T、Meier S、Doyle JJ、Giseler H、Melo D、Dunkel I、Lane TJ、Peck A、Saouane S、Hakanpaeae J、Meyer J、Noei H、Gribbon P、Ellinger B、Kuzikov M、Wolf M、Zhang L、Ehrt C、Pletzer-Zelgert J、Wollenhaupt J、Feiler C、Weiss M、Schulz EC、Mehrabi P、Norton-Baker B、Schmidt C、Lorenzen K、Schubert R、Han H、Chari A、Fernandez Garcia Y、Turk D、Hilgenfeld R、Rarey M、Zaliani A、Chapman HN、Pearson A、Betzel C、Meents A。提交日期：2020-10-22；发布日期：2020-12-02；最后修订日期：2024-11-20。实验方法：X射线衍射（2.59 Å）。引用文献：X射线筛选可鉴定SARS-CoV-2主蛋白酶的活性位点与变构抑制剂，Science, 2021, 372。