Deep Mutagenesis of a Transporter for Uptake of a Non-Native Substrate Identifies Conformationally Dynamic Regions (Q6706674)

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