Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the covalent inhibitor GUE-3642 (compound 1 in publication)

Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the covalent inhibitor GUE-3642 (compound 1 in publication) Descriptor: (phenylmethyl) ~{N}-[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-1-[[iminomethyl-(phenylmethyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-butan-2-yl]carbamate, 3C-like proteinase nsp5, CHLORIDE ION, ... Authors: Strater, N, Claff, T, Sylvester, K, Mueller, C.E, Guetschow, M. Deposit date: 2023-08-28 Release date: 2024-07-03 Last modified: 2024-11-13 Method: X-RAY DIFFRACTION (1.77 Å) Cite: Development of an active-site titrant for SARS-CoV-2 main protease as an indispensable tool for evaluating enzyme kinetics. Acta Pharm Sin B, 14, 2024新型冠状病毒2型（SARS-CoV-2）主蛋白酶（main protease, MPro）与共价抑制剂GUE-3642（即文献中的化合物1）结合的晶体结构 描述项：(苯甲基) N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[亚氨基甲基-(苯甲基)氨基]-甲基-氨基]-1-氧代-3-苯基丙-2-基]氨基]-3,3-二甲基-1-氧代丁-2-基]氨基]-1-氧代丁-2-基]氨基甲酸酯、3C样蛋白酶nsp5、氯离子 作者：Strater N、Claff T、Sylvester K、Mueller C.E.、Guetschow M 沉积日期：2023-08-28 发布日期：2024-07-03 最后修改日期：2024-11-13 实验方法：X射线衍射（分辨率1.77 Å） 引用文献：《开发用于酶动力学评估的SARS-CoV-2主蛋白酶活性位点滴定剂》，《药学学报B辑（Acta Pharm Sin B）》，第14卷，2024年