Extended Data Fig. 2: Extracellular gate distances overtime and sugar positions for five repeats.

a. Distance of D-xylose and b. D-glucose from the center of mass of the protein in five repeats, indicating if the sugar is leaving the protein during the simulation time; c. Extracellular gate distances overtime per repeat and structures belonging to the cluster corresponding to the starting pose, that is the one resolved in the starting structure (in blue) for five repeats of D-xylose-bound and d. D-glucose-bound XylE.; the gray line represents the gate distance at which the extracellular gate is considered as ‘occluded’.