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. 2022 Dec 28;6(1):181–194. doi: 10.1021/acsptsci.2c00206

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© 2022 American Chemical Society

This article is made available via the ACS COVID-19 subset for unrestricted RESEARCH re-use and analyses in any form or by any means with acknowledgement of the original source. These permissions are granted for the duration of the World Health Organization (WHO) declaration of COVID-19 as a global pandemic.

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Superposition of the SARS-CoV-2 3CL^pro inhibitor bound structures. Superposition of 1c (gold), 5c (cyan), 6c (coral), 10d (green), and 13d (gray) showing the conformational differences in the loop spanning Gln 189-Gly 195 (A). Inhibitors 1c and 6c move the loop (green) away from the active site relative to 5c, 10d, and 13d (magenta). Two views showing the superposition of 1c (gold), 5c (cyan), 6c (coral), 10d (green), and 13d (gray) bound to SARS-CoV-2 3CL^pro highlighting the conformational differences in S4 subsite (B, C). The range of motion for the inhibitors is noted by the arrows.