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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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Comparison of SARS-CoV-2 3CL^pro with and without suramin after MD simulation. Protomer 1 is colored in turquoise, protomer 2 is colored in grey, and the active site pocket volume is colored in violet. Red arrows highlight a conformational change in the SARS-CoV-2 3CL^pro–suramin complex. (A) SARS-CoV-2 3CL^pro dimer. (B) SARS-CoV-2 3CL^pro–suramin complex. (C) Active site pocket volume of SARS-CoV-2 3CL^pro. Substrate-binding subsites are highlighted in green for S1, gold for S1, red for S2, and blue for S3. (D) Active site pocket volume of protomer 2. (E) Active site pocket volume of protomer 1.