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. 2021 Apr 9;12:654061. doi: 10.3389/fphar.2021.654061

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Copyright © 2021 Niello, Cintulová, Raithmayr, Holy, Jäntsch, Colas, Ecker, Sitte and Mihovilovic.

This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

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QSARs. Docking pose of R-4-OH-MC in the outward occluded model of SERT bound to 5HT (Hellsberg et al., 2018). The hSERT is represented in transparent gray cartoons, with the residues constituting subsite B shown in sticks, and labeled. The sodium and chloride ions are represented in purple and green spheres, respectively. The 5HT molecule bound to the SERT model is represented in green lines, while the docked R-4-OH-MC is shown in cyan sticks. The figure has been created with Pymol (Schrodinger, L. L. C. The PyMOL Molecular Graphics System, Version 2.2.).