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. 2021 May 10;13(5):873. doi: 10.3390/v13050873

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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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Interface interaction of the SARS-CoV-2 3CL^pro-suramin complex. (A) Ribbon and sticks representation of the SARS-CoV-2 3CL^pro-suramin complex after MD simulation. (B) Decomposition of the binding energy of the SARS-CoV-2 3CL^pro-suramin complex. Arrows label protomer A (turquoise) and protomer B (gold). (C) SARS-CoV-2 3CL^pro amino acids involved in the interaction with suramin based on MD simulations.