Figure 6.

Overlay of the structures of caspase-2 wild-type and S9 variant. Ligand’s P1′ residue in close proximity to the catalytic cysteine (Cys²⁷⁹) displayed as sticks. Thick loops represent the wild-type caspase-2 structures (Glu¹⁰⁵), while thin loops correspond to the S9 variant (Val¹⁰⁵ mutation). Panel A and B show different representative conformations from the simulations. In both structure overlays, the distance between the ligand (yellow) and the lower loop (red) increases in the S9 variant. The loop reorientation is indicated with gray arrows.