Figure 4.

(A) Cross-section of the inner surface of the active-site gorge, displaying three putative pathways for exit of TCh_C from the CAS. The snapshots of TCh_C were extracted from MD trajectories in groups I and III. (B) Movement of TCh_P out of the PAS. The mouth of the active-site gorge is viewed from above. The colored balls track the positions of the quaternary nitrogens of TCh_P, sampled at 100-ps intervals, in each of the 40 MD trajectories in group III. Each color-coding represents one trajectory. The coordinates utilized in both panels A and B are those of PDB code 2c5g.