Deep Mutagenesis of a Transporter for Uptake of a Non-Native Substrate Identifies Conformationally Dynamic Regions

Molecular dynamics simulations of the APP+ import mechanism of the human serotonin transporter. <em>Manuscript in review. </em> <em>SeTWT-APP.pdb</em> - sample structure file of SERT embedded in POPC lipid bilayer, solvated with NaCl and TIP3P water molecules. <em>SeTWT-APP-stripped.pdb </em>- stripped (no lipids or water) topology file for SERT APP+ trajectories. <em>MSM_600microstates_100samples.zip</em> contains trajectory files of 100 structures of each microstates (600 total) from the Markov state model in <em>xtc</em> format. <em>SeTWT-APP-600microstates-1sample.dcd - </em>coordinates of 1 sampled structure from each microstate. May be viewed in visualization software such as VMD or PyMOL. Residue numbering in the trajectories/pdbs is offset by 75 from the original SERT sequence.