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

DOI10.5281/zenodo.4707983Zenodo4707983MaRDI QIDQ6706674

Dataset published at Zenodo repository.

Steven K. Szymanski, Balaji Selvam, Matthew C. Chan, D. Shukla, Erik Procko, Heather J. Young

Publication date: 21 April 2021

Copyright license: Creative Commons Attribution 4.0 International

Description

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.

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