Fig. 7. Representation of the different conformational states sampled along the MD simulations for the TbADHW110T and the TbADHI86A enzyme variants, together with the representative snapshots of pro-(R) and pro-(S) conformations. High and low angle (in degrees) values represent pro-(R) and pro-(S) conformations, respectively. Short hydride transfer distances (in Å) values above the dashed line indicate catalytically productive orientations. Compound 1a is shown in purple and pink for the pro-(R) and pro-(S) poses, respectively.
