Figure 5.

Traffic of TCh_C up the active-site gorge, along a MD trajectory in simulation group III. The gorge is shown as a ribbon diagram. The snapshots (A–E) display the TCh_C molecule as a ball-and-stick model, and the side chain of F330 as sticks. (A) The 2c5g crystal structure (green). (B) Snapshot at 2-ns simulation of the MD trajectory (cyan); (C) at 2.5 ns (magenta); (D) at 4 ns (yellow); and (E) at 12 ns (salmon). (F) Superposition of F330, Y121, and TCh_C extracted from the data presented in panels A–E. The arrow indicates the direction of movement of TCh_C. F330 and Y121 are shown as sticks, and TCh_C as ball-and-stick models.