FIGURE 5.

Alteration of enzyme conformational dynamics by evolution. Backbone B‐factors of (a) DhaA, DbjA, and DhaA12 haloalkane dehydrogenases, obtained by molecular dynamics simulations (MDs), ²⁷ and (b) phosphotriesterase (PTE) WT, and variants R6, and R22 (PDB ID: 4pcp, 4xag, 4pcn) crystal structures, shown as cartoon putty representation. ⁴⁶ The B‐factors are visualized by a color scale mapped onto the structure, and ribbon thickness. (a) The average structures of covalently bound fluorescent probes are shown as yellow sticks. A schematic of the active site transplantation events (mutations and ERB) is represented in the upper right corner of each enzyme. (b) The active site location of PTE is indicated by a red circle, and two Zn²⁺ ions shown as green spheres. The number of mutations fixed between each step of the trajectory is indicated on the gray arrow. Panel A is adapted with permission from Ref. 27