A structural model of the human serotonin transporter in an outward-occluded state
Fig 10
Hydration of the pathways in simulations of hSERT.
A) The number of water molecules entering the central binding site, intra- and extracellular vestibules is shown as a normalized distribution over the total simulation time for the outward-open (brown) and outward-occluded states (green). B) Water occupancy within 20 Å of 5HT over the trajectory (1 μs simulation time) of one representative run for each state. The protein is shown as cylinders, highlighting specific helices colored according to Fig 2. The ligand (with C atoms in dark-gray) and sodium (orange) and chloride (green) ions are shown as spheres.