Figure 6: Hydrogen bonds and salt bridges formed by the loops of wild-type and mutant TKs.

(A) Number of hydrogen bonds formed by loops (chain A and B) of wild type (black square) and variants (red circle) changed as the function of simulation time. Numbers of hydrogen bonds were calculated for last 10-ns simulation trajectories at 300 K and only those of frames at 10-ps intervals were displayed for clarity. (B) Ribbon diagrams showing the positions and distances of three hydrogen bonds found in WT (green) but not in variant T245N (cyan). The distance between atom O (red) and N (blue) in Å, was measured using PyMol. Residues, Thr245 of WT and Asn245 of T245N were displayed as spheres. WT and T245N structures were obtained from the average of the last 10 ns of simulation trajectories. (C) A ribbon diagram of loop8 showing positions and distances of the salt bridge in WT (pink) and A282P (green). WT and A282P structures were obtained from the average of the last 10 ns of simulation trajectories. Images were generated in PyMOL.