Dynamical properties of enzyme–substrate complexes disclose substrate specificity of the SARS-CoV-2 main protease as characterized by the electron density descriptors-Reference-Cited by-同舟云学术

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

Published:2020 Issue:34 Volume:22 Page:19069-19079
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Khrenova Maria G.¹²³⁴⁵^ORCID,Tsirelson Vladimir G.⁶⁷³⁴^ORCID,Nemukhin Alexander V.⁵⁸³⁴⁹^ORCID

Affiliation:

1. Bach Institute of Biochemistry

2. Federal Research Centre “Fundamentals of Biotechnology” of the Russian Academy of Sciences, Leninsky Prospect, 33, bld. 2

3. Moscow

4. Russia

5. Department of Chemistry

6. Mendeleev University of Chemical Technology

7. Miusskaya Square, 9

8. Lomonosov Moscow State University

9. Emanuel Institute of Biochemical Physics

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.

Funder

Russian Foundation for Basic Research

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2020/CP/D0CP03560B

Reference74 articles.

1. Structure of Mpro from SARS-CoV-2 and discovery of its inhibitors

2. Structure-based design of antiviral drug candidates targeting the SARS-CoV-2 main protease

3. Crystal structure of SARS-CoV-2 main protease provides a basis for design of improved α-ketoamide inhibitors