NMR Spectroscopy of the Main Protease of SARS-CoV-2 and Fragment-Based Screening Identify Three Protein Hotspots and an Antiviral Fragment,Angewandte Chemie International Edition

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NMR Spectroscopy of the Main Protease of SARS-CoV-2 and Fragment-Based Screening Identify Three Protein Hotspots and an Antiviral Fragment
Angewandte Chemie International Edition ( IF 16.6 ) Pub Date : 2021-09-27 , DOI: 10.1002/anie.202109965
François-Xavier Cantrelle _{1,

2} , Emmanuelle Boll _{1,

2} , Lucile Brier _{3,

4} , Danai Moschidi _{1,

2} , Sandrine Belouzard ₅ , Valérie Landry _{3,

4} , Florence Leroux _{3,

4} , Frédérique Dewitte _{1,

2} , Isabelle Landrieu _{1,

2} , Jean Dubuisson ₅ , Benoit Deprez _{3,

4} , Julie Charton _{3,

4} , Xavier Hanoulle _{1,

2}

Affiliation

We report the liquid-sate NMR spectroscopy analysis of the dimeric SARS-CoV-2 main protease (3CLp), including its backbone assignments, to study its complex conformational regulation. Using fragment-based NMR screening, we highlighted three hotspots on the protein, two in the substrate binding pocket and one at the dimer interface, and we identified a non-covalent reversible inhibitor of 3CLp that has antiviral activity in infected cells.

中文翻译：

SARS-CoV-2 主要蛋白酶的核磁共振波谱分析和基于片段的筛选确定了三个蛋白质热点和一个抗病毒片段

我们报告了二聚体 SARS-CoV-2 主蛋白酶 (3CLp) 的液态核磁共振波谱分析，包括其主链分配，以研究其复杂的构象调节。使用基于片段的 NMR 筛选，我们突出显示了蛋白质上的三个热点，两个位于底物结合袋中，一个位于二聚体界面，并且我们鉴定了一种 3CLp 的非共价可逆抑制剂，该抑制剂在受感染的细胞中具有抗病毒活性。

更新日期：2021-11-15

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