FIGURE 4.

Structural comparison of the CnThrDH (holo, with NAD⁺) between the initial (0 ns) and final (50 ns) states of the MD simulation. A, three flexible regions with high RMSF values. The initial and final structures are colored yellow and magenta, respectively. These regions moved in the direction indicated by the arrow. B and C, surface representations of the initial (B) and final (C) states. The three flexible regions are colored orange. In the initial state (B), there is no cleft for entry of l-Thr; therefore, this is termed the “closed” form). On the other hand, the final state (C) contains a newly formed cleft; this state is termed the “open” form.