The Cα-RMSD as a function of time (a) was plotted for free PLpro (black color) and bound PLpro (red color). Both systems reached a plateau indicated by the stabilities of the simulations. In (b), the Cα-RMSF as a function of residues was plotted for free PLpro (black color) and bound PLpro (red color). The thumb domain (A61-L178) showed a significant rigidity for bound PLpro in comparison to the free one. In (c), the left panel showed a surface representation of free PLpro (smudge color) and bound PLpro (violet color). In the right panel, the boxes showed cartoon representations of the alignment of free and bound PLpro. The upper box was rotated 180 °C in the lower box. Dark blue arrows showed the significant differences between bound and free PLpro.

 
 
  Part of: Alaofi AL, Shahid M, Kalam MA (2025) Inhibition of MERS-CoV papain-like protease by sunitinib: In vitro and in silico investigations. Pharmacia 72: 1-12. https://doi.org/10.3897/pharmacia.72.e141634