Modelling data for article "Intrinsically disordered ectodomain modulates ion permeation through a metal transporter"

<p>Full-length hCtr1 models used to perform classical molecular dynamics (MD) simulations described in the article &quot;Intrinsically disordered ectodomain modulates ion permeation through a metal transporter&quot; by Aupič et al.</p> <p>The zipped file contains three folders named alpha, beta and unfolded. Each contains the full-length all-atom model of the human copper transporter 1 (hCtr1) with the N-terminal domains in the alpha, beta or the unfolded conformational state. We provide both the initial model (initial-model.pdb) created with MODELLER (version 10.0) homology modelling software (B. Webb, A. Sali, Comparative Protein Structure Modeling Using MODELLER. Curr. Protoc. Bioinforma. 54, 5&ndash;6 (2016)) and the model structure embedded in the lipid bilayer as obtained after a 1 &mu;s MD simulation (after-md.pdb).</p>