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. 2023 May 5;14:1166450. doi: 10.3389/fphys.2023.1166450

FIGURE 7.

FIGURE 7

Allosteric binding site (i.e., the S2-site) in the outward- and inward-facing conformation of SERT (A) Side view onto the structure of SERT in the outward-facing conformation in complex with a vilazodone molecule bound to the S1- and another bound to the S2-site (PDB 7LWD) (B) Side view onto the structure of SERT in the substrate-bound inward-facing state, in which the S1- and S2-site are occupied with one 5-HT molecule each (PDB 7L19) (C) The accessible volume of the two binding pockets (S1-site and S2-site) in the outward-facing conformation. The bound vilazodone (grey carbon backbone) and imipramine molecules (yellow carbon backbone) reside in S2 and in S1, respectively. (D) The accessible volume of the S1- and the S2-site in the inward-facing conformation with the two bound 5-HT molecules visualized with yellow and grey carbon backbones, respectively. The S1-site is separated from the S2-site by the closed extracellular gate. (E) Top view onto the vilazodone molecule residing in the S2-site of the outward-facing state. The imipramine molecule residing in the S1-site is also visible. (F) Top view onto the 5-HT molecule bound to the S2-site of the inward-facing state.