Figure 6.

The orientations of the trimannoside sugar in the substrate binding site during the simulations for the substrate-bound ConA tetramer in the presence (E1; left panel) and the absence of the ions (E3; right panel). The frames extracted from E1 and E3 trajectories at an interval of 100 ps were superposed on the starting structure. It is clearly visible that the trimannoside substrate remains bound to ConA to a large extent during the simulation in the presence of the ions (E1), whereas it drifts away during the simulation in the absence of the ions (E3).