Figure 3
Visualisation of the dynamic movement of Phe35 and His37. (a) The active site of monomer B at three different time points along the MD trajectory (t = 1 ns, white, 20 ns, light yellow and 75 ns, yellow) visualizes the coordinated motion of Phe35 and His37. The His37 side chain dihedral angle of about −180° corresponds to the conformation found in monomer A and the value of −57° to that found in monomer D. The active site CP (Cys45-O2-OH) does not move significantly. (b) Active site of monomer B after Ensemble Refinement. The final Ensemble contained 45 models of the AnPrx6 structure. While Phe35 and His37 display multiple alternative orientations, the orientation of the oxidized CP does not vary significantly. Although the MD simulations and the Ensemble refinement are independent methods, they both suggest large conformational oscillations for His37 and Phe35 in monomer B.
