Fig. 4: Experimental verification of the improved truncated variants upon BHET and in silico analysis.

The spatial positions of the truncated region in a BsEst (left) and ΔBsEst (right) and b ChryBHETase (left) and ΔChryBHETase (right) were output every 10 ns during the simulation, with the region in the first frame indicated in red and the others in green. Changes in the position of the local structure of c ΔBsEst and d ΔChryBHETase between the active sites and BHET from 0–100 ns. The active site was shown to spheres, and the BHET molecule was shown to sticks. The distance curves of e BsEst and ΔBsEst and f ChryBHETase and ΔChryBHETase between the hydroxyl oxygen atom (OG) of Ser and the carbonyl carbon atoms (C7 and C10) of the BHET molecule at 100 ns simulation proceeding Data plotted from the average of three independent MD runs (n = 3). The number of BHET molecules in the substrate binding site of g BsEst and ΔBsEst and h ChryBHETase and ΔChryBHETase every 10 ns as a gradient in the last 40 ns of the simulation. Error bars showed the standard deviation (s.d.) from three independent MD runs for each simulation.