8YRH

Complex of SARS-CoV-2 main protease and Rosmarinic acid

8YRH の概要

• エントリーDOI: 10.2210/pdb8yrh/pdb
• 分子名称: 3C-like proteinase nsp5, (2R)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid (3 entities in total)
• 機能のキーワード: sars-cov-2, main protease, rosmarinic acid, viral protein
• 由来する生物種: Severe acute respiratory syndrome coronavirus 2 (2019-nCoV, SARS-CoV-2)
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 66397.78

構造登録者

Wang, Q.S.,Li, Q.H. (登録日: 2024-03-21, 公開日: 2024-07-03)

主引用文献

Li, Q.,Zhou, X.,Wang, W.,Xu, Q.,Wang, Q.,Li, J.
Structural basis of rosmarinic acid inhibitory mechanism on SARS-CoV-2 main protease.
Biochem.Biophys.Res.Commun., 724:150230-150230, 2024

PubMed Abstract: The SARS-CoV-2 coronavirus is characterized by high mutation rates and significant infectivity, posing ongoing challenges for therapeutic intervention. To address potential challenges in the future, the continued development of effective drugs targeting SARS-CoV-2 remains an important task for the scientific as well as the pharmaceutical community. The main protease (M) of SARS-CoV-2 is an ideal therapeutic target for COVID-19 drug development, leading to the introduction of various inhibitors, both covalent and non-covalent, each characterized by unique mechanisms of action and possessing inherent strengths and limitations. Natural products, being compounds naturally present in the environment, offer advantages such as low toxicity and diverse activities, presenting a viable source for antiviral drug development. Here, we identified a natural compound, rosmarinic acid, which exhibits significant inhibitory effects on the M of the SARS-CoV-2. Through detailed structural biology analysis, we elucidated the precise crystal structure of the complex formed between rosmarinic acid and SARS-CoV-2 M, revealing the molecular basis of its inhibitory mechanism. These findings not only enhance our understanding of the antiviral action of rosmarinic acid, but also provide valuable structural information and mechanistic insights for the further development of therapeutic strategies against SARS-CoV-2.

PubMed: 38865813
DOI: 10.1016/j.bbrc.2024.150230

実験手法

X-RAY DIFFRACTION (1.841 Å)