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. 2023 Mar 23;63(7):2226–2239. doi: 10.1021/acs.jcim.3c00168

Figure 2.

Figure 2

Average number of contacts between (PhSe)2 and (A) SARS-CoV-2 Mpro and (B) PLpro. Cut-off distance: 4.5 Å. (C) Structural details of (PhSe)2 in the active site of Mpro, showing the mutual arrangement of Se atoms (Se1 and Se2) and S of C145. (D) Probability densities in Mpro of the distances between C145–S and Se1 of (PhSe)2, in blue, and Se2 of (PhSe)2, in red. The probability densities were obtained using the radial distribution function, which is the probability of finding a pair of atoms a distance r apart relative to the probability for a completely uniform distribution.