Fig. 8: Glc egress paths 1-3, illustrated on the top of WT HvExoI with bound Glc (carbons in cpk yellow lines, and spheres) and laminaripentaose (cpk magenta sticks).
From: The evolutionary advantage of an aromatic clamp in plant family 3 glycoside exo-hydrolases
Path 1 (WT and W434H), path 2 (W434A), and path 3 (vertical) are depicted in orange, cyan, and magenta spheres, respectively, and aligned next to each other. Path 3 is found when no ligand is bound at the +1 and +2 subsites. Illustrated trajectories represent frames that correspond to consecutive stages of Glc egress with conforming coordinates for Glc in each frame. Glc egress paths were identified by cMD simulations and GPathFinder. Surface morphology is coloured by electrostatic potentials: white, neutral; blue, +5 kT·e−1; red, −5 kT·e−1. Positions of Trp286 and Trp434 delineating the +1 subsite, are indicated in grey sticks. The right panel depicts the detailed view of paths 1-3, with HvExoI being rotated by around −80o via the y-axis relative to the left panel.
