Fig. 2: Overall structure of SARS-CoV-2 Mpro in complex with Y180. | Nature Microbiology

Fig. 2: Overall structure of SARS-CoV-2 Mpro in complex with Y180.

From: An orally available Mpro inhibitor is effective against wild-type SARS-CoV-2 and variants including Omicron

Fig. 2

a, One protomer of the Mpro dimer is shown in surface view in wheat, the other displayed in cartoon view in magenta. The active site Cys145 is presented in yellow in the former protomer. Y180 in both molecules is shown with a stick model in cyan. The N and C termini of the cartoon-view protomer are labelled. b, The chemical structure of Y180. The warhead carbon is marked with a red triangle. Deuterium is shown in blue. c, The compound Y180 and Cys145 forming a covalent bond are displayed with a ball-and-stick model in cyan and yellow, respectively. Fo − Fc density map (σ = 2.5) is shown in grey. d, Detailed interactions of Mpro and Y180. Hydrogen bonds between them are shown as black dotted lines. The residues interacting with Y180 are labelled. a, c and d were prepared using PyMOL (https://pymol.org).

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