Structure of SARS-CoV-2 Main Protease bound to 2,4'-Dimethylpropiophenone.

Structure of SARS-CoV-2 Main Protease bound to 2,4'-Dimethylpropiophenone. Descriptor: 2-methyl-1-(4-methylphenyl)propan-1-one, 3C-like proteinase, CHLORIDE ION, ... Authors: 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: 2020-09-16 Release date: 2020-12-02 Last modified: 2024-10-09 Method: X-RAY DIFFRACTION (1.63 Å) Cite: X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease. Science, 372, 2021

与2,4'-二甲基苯丙酮（2,4'-Dimethylpropiophenone）结合的严重急性呼吸综合征冠状病毒2型（SARS-CoV-2）主蛋白酶结构。
配体描述：2-甲基-1-(4-甲基苯基)丙-1-酮、3C样蛋白酶（3C-like proteinase）、氯离子（CHLORIDE ION）等。
作者：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。
存放日期：2020-09-16；发布日期：2020-12-02；最后修改日期：2024-10-09。
实验方法：X射线衍射（X-RAY DIFFRACTION，分辨率1.63埃（Å））。
引用文献：《X射线筛选鉴定SARS-CoV-2主蛋白酶的活性位点与变构抑制剂》，发表于《科学》（Science），2021年，第372卷。