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Literature summary for 3.4.22.69 extracted from

  • Taranto, A.G.; Carvalho, P.; Avery, M.A.
    QM/QM studies for Michael reaction in coronavirus main protease (3CL Pro) (2008), J. Mol. Graph. Model., 27, 275-285.
    View publication on PubMed

Inhibitors

Inhibitors Comment Organism Structure
additional information based on the X-ray structure of 3CLPro co-crystallized with a trans-alpha,beta-unsaturated ethyl ester, a set of QM/QM and QM/MM calculations are performed, yielding three models with increasingly higher the number of atoms. It is suggested 3CLPro inhibitors need small polar groups to decrease the energy barrier for alkylation reaction. The results can be useful for the development of new compounds against SARS Severe acute respiratory syndrome-related coronavirus

Organism

Organism UniProt Comment Textmining
Severe acute respiratory syndrome-related coronavirus
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