Dynamical properties of enzyme–substrate complexes disclose substrate specificity of the SARS-CoV-2 main protease as characterized by the electron density descriptors

Maria G. Khrenova; Vladimir G. Tsirelson; Alexander V. Nemukhin

doi:10.1039/d0cp03560b

journal article Jan 01, 2020

Dynamical properties of enzyme–substrate complexes disclose substrate specificity of the SARS-CoV-2 main protease as characterized by the electron density descriptors

Maria G. Khrenova

Vladimir G. Tsirelson

Alexander V. Nemukhin

Physical Chemistry Chemical Physics Vol. 22 No. 34 pp. 19069-19079 · Royal Society of Chemistry (RSC)

View at Publisher Save 10.1039/d0cp03560b

Abstract

Mapping the Laplacian of the electron density provides easily visible images of the substrate activation to distinguish reactive and nonreactive complexes of SARS-CoV-2 main protease with oligopeptides.

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Citations

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References

Details

Published: Jan 01, 2020
Vol/Issue: 22(34)
Pages: 19069-19079
License: View

Authors

M

Maria G. Khrenova

Bach Institute of Biochemistry; Federal Research Centre “Fundamentals of Biotechnology” of the Russian Academy of Sciences, Leninsky Prospect, 33, bld. 2; Moscow; Russia; Department of Chemistry

V

Vladimir G. Tsirelson

Mendeleev University of Chemical Technology; Miusskaya Square, 9; Moscow; Russia

A

Alexander V. Nemukhin

Department of Chemistry; Lomonosov Moscow State University; Moscow; Russia; Emanuel Institute of Biochemical Physics

Funding

Russian Foundation for Basic Research Award: 18-29-13006

Cite This Article

Maria G. Khrenova, Vladimir G. Tsirelson, Alexander V. Nemukhin (2020). Dynamical properties of enzyme–substrate complexes disclose substrate specificity of the SARS-CoV-2 main protease as characterized by the electron density descriptors. Physical Chemistry Chemical Physics, 22(34), 19069-19079. https://doi.org/10.1039/d0cp03560b

Dynamical properties of enzyme–substrate complexes disclose substrate specificity of the SARS-CoV-2 main protease as characterized by the electron density descriptors

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