Detailed analyses of the solvation dynamics of the three mutants
and WT in the apo (gray), binary (green), and ternary (red) states.
Panels A–C show the relaxation energies, relaxation times,
and solvation speeds, respectively. When the DNA and nucleotide bind,
the solvation energies are redistributed according to the local water
network change (see context). F146W and S229W, located at the DNA
binding sites, show significant slowdown in both relaxation times
and solvation speeds from the apo to binary states. The relaxation
of the active-site mutant Y271W gradually slows down from the apo
to complex states. Notice that the ultrafast components completely
disappear in the complex states of S229W and Y271W because of the
confinement of water at the interface. As a control, the WT keeps
similar solvation dynamics in all states.