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    Pan-3C Protease Inhibitor Rupintrivir Binds SARS-CoV-2 Main Protease in a Unique Binding Mode

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    Authors
    Lockbaum, Gordon J.
    Henes, Mina
    Lee, Jeong Min.
    Timm, Jennifer
    Nalivaika, Ellen A.
    Thompson, Paul R
    Yilmaz, Nese Kurt
    Schiffer, Celia A.
    UMass Chan Affiliations
    Thompson Lab
    Schiffer Lab
    Department of Biochemistry and Molecular Pharmacology
    Document Type
    Journal Article
    Publication Date
    2021-10-05
    Keywords
    rupintrivir
    3C cysteine proteases
    pan-3C protease inhibitor
    SARS-CoV-2
    Biochemistry
    Chemistry
    Enzymes and Coenzymes
    Infectious Disease
    Microbiology
    Structural Biology
    Virus Diseases
    Viruses
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    Link to Full Text
    https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8457326/
    Abstract
    Rupintrivir targets the 3C cysteine proteases of the picornaviridae family, which includes rhinoviruses and enteroviruses that cause a range of human diseases. Despite being a pan-3C protease inhibitor, rupintrivir activity is extremely weak against the homologous 3C-like protease of SARS-CoV-2. In this study, the crystal structures of rupintrivir were determined bound to enterovirus 68 (EV68) 3C protease and the 3C-like main protease (M(pro)) from SARS-CoV-2. While the EV68 3C protease-rupintrivir structure was similar to previously determined complexes with other picornavirus 3C proteases, rupintrivir bound in a unique conformation to the active site of SARS-CoV-2 M(pro) splitting the catalytic cysteine and histidine residues. This bifurcation of the catalytic dyad may provide a novel approach for inhibiting cysteine proteases.
    Source

    Lockbaum GJ, Henes M, Lee JM, Timm J, Nalivaika EA, Thompson PR, Kurt Yilmaz N, Schiffer CA. Pan-3C Protease Inhibitor Rupintrivir Binds SARS-CoV-2 Main Protease in a Unique Binding Mode. Biochemistry. 2021 Oct 5;60(39):2925-2931. doi: 10.1021/acs.biochem.1c00414. Epub 2021 Sep 10. PMID: 34506130; PMCID: PMC8457326. Link to article on publisher's site

    DOI
    10.1021/acs.biochem.1c00414
    Permanent Link to this Item
    http://hdl.handle.net/20.500.14038/27503
    PubMed ID
    34506130
    Related Resources

    Link to Article in PubMed

    ae974a485f413a2113503eed53cd6c53
    10.1021/acs.biochem.1c00414
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    COVID-19 Publications by UMass Chan Authors
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