Figure 7.

OATP1A2 transporter conformational changes both before and after MD simulations. (A) OATP1A2's structure before the MD simulation (0 ns), displaying the TM helices and loops' original conformation. Particularly between TM helices H11 and H12, the loops show a highly compact shape with the helices closely packed together. (B) OATP1A2's structure following 500 ns of MD simulation. There is some rearrangement of the TM helices, especially in the vicinity of H11 and H12, where the loops are more flexible and exhibit conformational change. These motions point to a shift in the direction of an outward-open state, which promotes ligand transport.