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).本数据集包含Aupič等人在论文《固有无序胞外域调控金属转运蛋白的离子渗透过程》中所述经典分子动力学（Molecular Dynamics, MD）模拟所用的全长人铜转运蛋白1（human copper transporter 1, hCtr1）模型。 该压缩包包含命名为alpha、beta和unfolded的三个文件夹，每个文件夹内均存储了全长全原子分辨率的人铜转运蛋白1模型，其N端结构域分别处于alpha螺旋、beta折叠或无规卷曲构象状态。本数据集同时提供两类模型：一是利用同源建模软件MODELLER（10.0版本）构建的初始模型（initial-model.pdb），相关方法参考文献为B. Webb与A. Sali发表于《Curr. Protoc. Bioinforma.》2016年第54卷第5–6页的《使用MODELLER进行比较蛋白质结构建模》；二是经1微秒（μs）分子动力学模拟后得到的嵌入脂质双分子层的最终模型结构（after-md.pdb）。