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. 2021 Jun 17;6(25):16584–16591. doi: 10.1021/acsomega.1c01797

Figure 2.

Figure 2

Docking of dalcetrapib-thiol in the active site of 3CLpro of the SARS-CoV-2. (A) Docking of dalcetrapib-thiol (labeled as dalcetrapib-thiol) in 3CLpro (PDB 6W63) using the standard protocol, which resulted in a distance of 3.6 Å between the thiol of dalcetrapib-thiol and Cys145. Dalcetrapib-thiol (carbon in magenta) and the surrounding residues (carbon in green) are shown in stick mode. The hydrogen bond between Dalcetrapib-thiol and the main chain amide of Glu166 is shown as a black dashed line. (B) Surface representation of (A) with the S1′, S1, S2, and S4 subsites indicated. (C) Docking of dalcetrapib-thiol to the active site of 3CLpro (PDB 6W63) using the SCAR protocol, which resulted in a distance of 2.0 Å between the thiol of dalcetrapib-thiol and Cys145. Dalcetrapib-thiol (carbon atoms in cyan) and the surrounding residues (carbon atoms in green) are shown in stick mode. (D) Surface representation of (C) with the S1′, S1, S2, and S4 subsites indicated.