Figure 5
(a) Average shift along the z-axis of the center of mass of each core TM in the outward state (O), with respect to the most representative inward conformation (I), after structural alignment of the gate. BS indicates the ?-sheet. A positive value indicate an upward movement of the center of mass when going from I to O. (b) Average difference in the tilt angle of the core TMs, computed comparing each frame of the O simulations and the representative I structures. The tilt angle is taken as the angle between the helix axis and the z-axis. (c) Relative disposition of the core TMs belonging to the inner shell (blue) and outer shell (cyan) and of the ?-sheet forming the binding cavity (red), in zI and zO conformations. The latter is the result of a shift and a tilt, which together preserve the secondary structure of the ?-sheet and lift it towards the extracellular side. |