Fig. 4. Free energy landscape and representative conformations in the presence/absence of AC.
a, b Free energy landscape of the holo structure and apo structure. Free energy surfaces are colored as gradient, where the units are expressed as KBT. KB is the Boltzmann constant and T isthe temperature. c–e Representative conformation in the energy basins of the holo structure and the apo structure. The SBD and catalytic domain were colored as magenta and cyan, respectively; residues, AC (yellow), NAD, and the substrate were shown in sticks; hydrogen bond was indicated as yellow dashed line.