Figure 1.

Flexible docking for screening all FDA-approved drugs for binding with PLpro. (A) Illustration of PLpro in the cartoon representation. The entire protein contains the ubiquitin-like (UBL), thumb, palm, and fingers domains that are colored in blue, orange, gray and green, respectively. In the active site, the catalytic triad C111-H272-D286 is in the stick representation. The bound Zn²⁺ ion in the fingers domain is shown as a black sphere. (B) A scatter plot showing affinity scores F_M and F_C for all FDA approved drugs docked in the active sites of the MD-equilibrated PLpro structure and the crystal PLpro structure, respectively. Inset: an illustration of the box around the active site within which all drug molecules were docked.