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serious consequences to global health and economies. Although many vaccines protecting against SARS-CoV-2 are currently available, constantly emerging new variants necessitate the development of alternative strategies for prevention and treatment of COVID-19. Inhibitors that target the main protease (Mpro) of SARS-CoV-2, an essential enzyme that promotes viral maturation, represent a key class of antivirals. Here, we showed that a peptidomimetic compound with benzothiazolyl ketone as warhead, YH-53, is an effective inhibitor of SARS-CoV-2, SARS-CoV, and MERS-CoV Mpros. Crystal structures of Mpros from SARS-CoV-2, SARS-CoV, and MERS-CoV bound to the inhibitor YH-53 revealed a unique ligand-binding site, which provides new insights into the mechanism of inhibition of viral replication. A detailed analysis of these crystal structures defined the key molecular determinants required for inhibition and illustrate the binding mode of Mpros from other coronaviruses. In consideration of the important role of Mpro in developing antivirals against coronaviruses, insights derived from this study should add to the design of pan-coronaviral Mpro inhibitors that are safer and more effective.<\/jats:p>","DOI":"10.3390\/v14092075","type":"journal-article","created":{"date-parts":[[2022,9,21]],"date-time":"2022-09-21T00:08:09Z","timestamp":1663718889000},"page":"2075","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":17,"title":["Structural Basis for the Inhibition of Coronaviral Main Proteases by a Benzothiazole-Based Inhibitor"],"prefix":"10.3390","volume":"14","author":[{"given":"Xiaohui","family":"Hu","sequence":"first","affiliation":[{"name":"School of Basic Medical Sciences, Nanchang University, Nanchang 330031, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Cheng","family":"Lin","sequence":"additional","affiliation":[{"name":"College of Pharmaceutical Sciences, Gannan Medical University, Ganzhou 341000, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Qin","family":"Xu","sequence":"additional","affiliation":[{"name":"Shanghai Synchrotron Radiation Facility, Shanghai Advanced Research Institute, Chinese Academy of Sciences, Shanghai 201204, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Xuelan","family":"Zhou","sequence":"additional","affiliation":[{"name":"Shenzhen Crystalo Biopharmaceutical Co., Ltd., Shenzhen 518118, China"},{"name":"Jiangxi Jmerry Biopharmaceutical Co., Ltd., Ganzhou 341000, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Pei","family":"Zeng","sequence":"additional","affiliation":[{"name":"Shenzhen Crystalo Biopharmaceutical Co., Ltd., Shenzhen 518118, China"},{"name":"Jiangxi Jmerry Biopharmaceutical Co., Ltd., Ganzhou 341000, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2225-5181","authenticated-orcid":false,"given":"Peter J.","family":"McCormick","sequence":"additional","affiliation":[{"name":"Centre for Endocrinology, William Harvey Research Institute, Barts and the London School of Medicine, Queen Mary University of London, London E1 4NS, UK"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1895-3040","authenticated-orcid":false,"given":"Haihai","family":"Jiang","sequence":"additional","affiliation":[{"name":"School of Basic Medical Sciences, Nanchang University, Nanchang 330031, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jian","family":"Li","sequence":"additional","affiliation":[{"name":"College of Pharmaceutical Sciences, Gannan Medical University, Ganzhou 341000, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jin","family":"Zhang","sequence":"additional","affiliation":[{"name":"School of Basic Medical Sciences, Nanchang University, Nanchang 330031, China"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2022,9,18]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"270","DOI":"10.1038\/s41586-020-2012-7","article-title":"A pneumonia outbreak associated with a new coronavirus of probable bat origin","volume":"579","author":"Zhou","year":"2020","journal-title":"Nature"},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"689","DOI":"10.1016\/S0140-6736(20)30260-9","article-title":"Nowcasting and forecasting the potential domestic and international spread of the 2019-nCoV outbreak originating in Wuhan, China: A modelling study","volume":"395","author":"Wu","year":"2020","journal-title":"Lancet"},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"470","DOI":"10.1016\/S0140-6736(20)30185-9","article-title":"A novel coronavirus outbreak of global health concern","volume":"395","author":"Wang","year":"2020","journal-title":"Lancet"},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"1995","DOI":"10.1056\/NEJMoa030634","article-title":"Identification of severe acute respiratory syndrome in Canada","volume":"348","author":"Poutanen","year":"2003","journal-title":"N. 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