严重急性呼吸综合征冠状病毒2型主要蛋白酶的四维核Overhauser效应-核Overhauser效应光谱学，以促进共振归属和结构分析。

Robertson Angus J, Ying Jinfa, Bax Ad

Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, MD 20892, USA.

Magn Reson (Gott). 2021 Apr 13;2(1):129-138. doi: 10.5194/mr-2-129-2021. eCollection 2021.

Resonance assignment and structural studies of larger proteins by nuclear magnetic resonance (NMR) can be challenging when exchange broadening, multiple stable conformations, and H back-exchange of the fully deuterated chain pose problems. These difficulties arise for the SARS-CoV-2 Main Protease, a homodimer of 2  306 residues. We demonstrate that the combination of four-dimensional (4D) TROSY-NOESY-TROSY spectroscopy and 4D NOESY-NOESY-TROSY spectroscopy provides an effective tool for delineating the H-H dipolar relaxation network. In combination with detailed structural information obtained from prior X-ray crystallography work, such data are particularly useful for extending and validating resonance assignments as well as for probing structural features.

当交换展宽、多个稳定构象以及全氘代链的氢回交换带来问题时，通过核磁共振（NMR）对较大蛋白质进行共振归属和结构研究可能具有挑战性。这些困难出现在严重急性呼吸综合征冠状病毒2（SARS-CoV-2）主蛋白酶上，它是一个由2306个残基组成的同二聚体。我们证明，四维（4D）TROSY-NOESY-TROSY光谱和4D NOESY-NOESY-TROSY光谱的结合为描绘氢-氢偶极弛豫网络提供了一种有效工具。结合先前X射线晶体学工作获得的详细结构信息，此类数据对于扩展和验证共振归属以及探测结构特征特别有用。