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  1. Article: Comprehensive Insights into the Catalytic Mechanism of Middle East Respiratory Syndrome 3C-Like Protease and Severe Acute Respiratory Syndrome 3C-Like Protease.

    Wang, Hao / He, Shuai / Deng, Weilong / Zhang, Ying / Li, Guobang / Sun, Jixue / Zhao, Wei / Guo, Yu / Yin, Zheng / Li, Dongmei / Shang, Luqing

    ACS catalysis

    2020  Volume 10, Page(s) 5871–5890

    Abstract: Coronavirus 3C-like protease (3CL ...

    Abstract Coronavirus 3C-like protease (3CL
    Keywords covid19
    Language English
    Publishing date 2020-04-28
    Publishing country United States
    Document type Journal Article
    ISSN 2155-5435
    ISSN 2155-5435
    DOI 10.1021/acscatal.0c00110
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article: Comprehensive Insights into the Catalytic Mechanism of Middle East Respiratory Syndrome 3C-Like Protease and Severe Acute Respiratory Syndrome 3C-Like Protease

    Wang, H. / He, S. / Deng, W. / Zhang, Y. / Li, G. / Sun, J. / Zhao, W. / Guo, Y. / Yin, Z. / Li, D. / Shang, L.

    Acs Catalysis

    Abstract: Coronavirus 3C-like protease (3CL sup Pro /sup ) is a highly conserved cysteine protease employing ... crystallography, mutational studies, enzyme kinetics study, and inhibitors to gain insights into the mechanism ... our insights into the detailed mechanism have allowed us to achieve a good understanding of the difference ...

    Abstract Coronavirus 3C-like protease (3CL sup Pro /sup ) is a highly conserved cysteine protease employing a catalytic dyad for its functions 3CL sup Pro /sup is essential to the viral life cycle and, therefore, is an attractive target for developing antiviral agents However, the detailed catalytic mechanism of coronavirus 3CL sup Pro /sup remains largely unknown We took an integrated approach of employing X-ray crystallography, mutational studies, enzyme kinetics study, and inhibitors to gain insights into the mechanism Such experimental work is supplemented by computational studies, including the prereaction state analysis, the ab initio calculation of the critical catalytic step, and the molecular dynamic simulation of the wild-type and mutant enzymes Taken together, such studies allowed us to identify a residue pair (Glu-His) and a conserved His as critical for binding;a conserved GSCGS motif as important for the start of catalysis, a partial negative charge cluster (PNCC) formed by Arg-Tyr-Asp as essential for catalysis, and a conserved water molecule mediating the remote interaction between PNCC and catalytic dyad The data collected and our insights into the detailed mechanism have allowed us to achieve a good understanding of the difference in catalytic efficiency between 3CL sup Pro /sup from SARS and MERS, conduct mutational studies to improve the catalytic activity by 8-fold, optimize existing inhibitors to improve the potency by 4-fold, and identify a potential allosteric site for inhibitor design All such results reinforce each other to support the overall catalytic mechanism proposed herein
    Keywords covid19
    Publisher WHO
    Document type Article
    Note WHO #Covidence: #832731
    Database COVID19

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