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. 2022 Feb 23;10:822785. doi: 10.3389/fchem.2022.822785

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Copyright © 2022 Jiang, Yang and Zhang.

This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

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Crystal structures of SARS-CoV-2 PLpro in complex with covalent inhibitors. (A) Superposition of SARS-CoV-2 PLpro (light blue; PDB ID: 6WZU) with VIR250/PLpro (green; PDB ID: 6WUU) and VIR251/PLpro (cyan; PDB ID: 6WX4) complexes. The blocking loop 2 is indicated. (B) Surface presentation of VIR250 binding pocket. PLpro is shown as gray surface, while VIR250 is shown as sticks. The catalytic cysteine of PLpro forms a covalent bond with VIR250. The P2-P4 positions are labeled. (C) Surface presentation of VIR251 binding pocket. PLpro is shown as gray surface, while VIR251 is shown as sticks. The catalytic cysteine of PLpro forms a covalent bond with VIR251. The P2-P4 positions are labeled.