FIGURE 3.

Initial and final snapshots of WT_cat and W40A_cat with cellononaose and the distances between cellononaose and the catalytic site in the molecular dynamics simulations. The reducing end glucose of cellononaose was initially placed at subsite −7 or −5 of WT_cat and W40A_cat. Simulations were performed twice (trials a and b) for each enzyme. Initial and final structures are depicted in the close-up views (A). The distances between the catalytic residue Glu-212 and the reducing end glucose of cellononaose during the simulations for subsites −7 and −5 are plotted in B and C, respectively.