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Figure 2
(a) Schematic illustration of the two tested modes of binding 1a to the active site of StEH1. In mode 1, the phenyl ring of the substrate interacts with His300, while in mode 2 the interaction instead involves Trp106 (or Leu106 in the R-C1B1 variant). (be) Representative Michaelis complexes between wild-type StEH1 and (S,S)-1a bound in mode 1 (b, c) or mode 2 (d, e) with epoxide ring opening at C1 (b, d) or C2 (c, e). The structures correspond to the clusters of the Michaelis complex as obtained by EVB simulations of the epoxide ring-opening step and were constructed with PyMOL v.1.8.7 (Schrödinger).

Volume 5| Part 3| May 2018| Pages 269-282
ISSN: 2052-2525