IL-2 Flexible Loops Might Play a Role in IL-2 Interaction with the High-Affinity IL-2 Receptor: A Molecular Dynamics (MD) Study

Figure 1

The C-α root mean square deviation (C-α RMSD) in nm as a function of simulations time in ps (a). C-α RMSD of WT IL-2 (black), IL-2m (red), and IL-2m2 (green) were depicted during the 100 ns MD simulations. Alignment of the C-α root mean square fluctuation (C-α RMSF) for WT IL-2 (black) with C-α RMSF of IL-2m (red) and IL-2m2 (green) (b). C-α RMSF values were depicted as a function of IL-2 residues. WT IL-2 showed higher flexibility in helix (c). AB, BC, and CD loops in comparison to other IL-2 mutants. The cartoon representation of IL-2 depicted with position of the AB, BC, and CD loops.

(a)

(b)