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Figure 8
Calculated activation free energies for the alkylation and hydrolysis steps in the StEH1-catalyzed hydrolysis of 1a bound in the preferred of the two binding modes shown in Fig. 2[link]. All values are averages and standard errors of the mean (shown as error bars) over 30 individual trajectories. Shown here are the reactions catalyzed by wild-type StEH1 (a, b) and R-C1 (c, d) for the (R,R)-enantiomer (a, c) and the (S,S)-enantiomer (b, d). The experimentally observed regioselectivies are indicated for each system (see Table 1[link]). The corresponding raw data are shown in Table 3[link] and the full free-energy profiles for the preferred binding modes are shown in Fig. 7[link].

IUCrJ
Volume 5| Part 3| May 2018| Pages 269-282
ISSN: 2052-2525
https://doi.org/10.1107/S2052252518003573