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. 2022 Feb 21;13:817715. doi: 10.3389/fphar.2022.817715

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Copyright © 2022 Tian, Zhao, Chen, Peng, Tan, Wang, Chen and Yang.

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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(A) The 3D ligand–protein interaction diagram for the binding site of the SARS CoV-2 PLpro with hit 2. The active-site residues are shown in green stick form. Hit 2 is color-coded by cyan. The hydrogen-bond network with protein residues is represented by dotted lines. (B) Closeup stereo view of the structure of the PLpro-hit 2 complex. (C) The 3D ligand–protein interaction diagram for the binding site of the SARS CoV-2 PLpro with hit 4. Hit 4 is color-coded blue. The active-site residues are shown in green stick form. The hydrogen-bond interaction is represented in dotted lines. (D) Closeup stereo view of the structure of the PLpro-hit 4 complex.