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. 2021 Sep 10;22(18):9792. doi: 10.3390/ijms22189792

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© 2021 by the authors.

Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).

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(A) Alignment of the most representative structure of the SARS-CoV-2 M^pro-HID (cyan) and SARS-CoV-2 M^pro-HIE (gold), as obtained from a cluster analysis along the molecular dynamics trajectories. The insets evidence the structural organization inside the catalytic dyad (His41-Cys145). (B,B’) Electrostatic potential surface (APBS) in the SARS-CoV-2 M^pro-HID (B) and SARS-CoV-2 M^pro HIE (B’).

(A) Alignment of the most representative structure of the SARS-CoV-2 M^pro-HID (cyan) and SARS-CoV-2 M^pro-HIE (gold), as obtained from a cluster analysis along the molecular dynamics trajectories. The insets evidence the structural organization inside the catalytic dyad (His41-Cys145). (B,B’) Electrostatic potential surface (APBS) in the SARS-CoV-2 M^pro-HID (B) and SARS-CoV-2 M^pro HIE (B’).