Fig. 7.

(A and B) An unproductive binding pose of 3-thiacyclopentanone 2 in A94F single mutant in two different orientations showing the hydrophobic cage surrounding the substrate (A) and the perpendicular orientation of 2 with respect to NADPH despite the conserved catalytic contacts (B). (C) Traces of selected interactions monitored along the MD trajectory: Cα–Cα distance between Leu195 and Phe94 (loop conformation, in purple) and O–O distances between the ketone carbonyl and the catalytic Ser143 (in blue) and Tyr156 (in green).