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

Full-length hCtr1 models used to perform classical molecular dynamics (MD) simulations described in the article "Intrinsically disordered ectodomain modulates ion permeation through a metal transporter" by Aupič et al.

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, 5–6 (2016)) and the model structure embedded in the lipid bilayer as obtained after a 1 μs MD simulation (after-md.pdb).