Figure 9.

The conformation of the fragment containing the ion binding loop (the 7–25 region) in the final structure obtained from the 3 ns simulations for substrate-bound ConA tetramer in the presence of the ions (simulation E1; a) and the absence of the ions (simulation E3; b). The final structures (Cα atoms shown in cyan) obtained from E1 and E3 have been superposed on the crystal structure (Cα atoms shown in green). The dashed lines depict the distances between equivalent Cα atoms of the superposed structures. The transparent spheres depict Ca²⁺ ions (light green) and Mn²⁺ ions (purple).