Figure 3.

Rotational coordinate of the 4‐ketohexuronic acid in the active site of BcUGAepi obtained from metadynamics simulations. a) Free‐energy landscape (FEL) according to a representative metadynamics simulation of the reversible rotation. See Table S3 for the consistent reversibility of the rotation between I and I^ROT . b) Representative structures of stationary and relevant states along the reaction coordinate. Full depiction of the structural changes in the rotational itinerary are shown in a Supporting Movie.