Cannabidiol inhibits both human Kv7.1 and Kv7.1/KCNE1 channels through distinct sites

Molecular dynamics data for the paper: "Cannabidiol inhibits both human Kv7.1 and Kv7.1/KCNE1 channels through distinct sites." Data set: Q1_6UZZ_APO (Simulation of apo Kv7.1 structure) Q1_6UZZ_CBD (Simulation of CBD-bound Kv7.1 structure) Q1_chai1_CBD (Simulation of CBD-bound chai-1 predicted Kv7.1 structure) Q1E1_6V00_APO (Simulation of apo Kv7.1/KCNE1 model) Q1E1_6V00_CBD (Simulation of CBD-bound Kv7.1/KCNE1 model) Q1E1_chai1_CBD (Simulation of CBD-bound chai-1 predicted Kv7.1/KCNE1 structure) The protein in each simulation reflects the transmembrane section. The most populated binding pose clusters for CBD in the Kv7.1 (Q1_6UZZ_CBD) structure and the Kv7.1/KCNE1 (Q1E1_6V00_CBD) model are provided.Water, ions and lipids have been removed; only every 10th frame of the simulation trajectories is kept.本数据集对应论文《大麻二酚（Cannabidiol）通过不同位点抑制人源Kv7.1与Kv7.1/KCNE1通道》的分子动力学数据。 数据集如下： Q1_6UZZ_APO：无配体Kv7.1结构模拟 Q1_6UZZ_CBD：结合大麻二酚（Cannabidiol，简称CBD）的Kv7.1结构模拟 Q1_chai1_CBD：基于chai-1预测的Kv7.1结构、结合CBD的模拟 Q1E1_6V00_APO：无配体Kv7.1/KCNE1模型模拟 Q1E1_6V00_CBD：结合CBD的Kv7.1/KCNE1模型模拟 Q1E1_chai1_CBD：基于chai-1预测的Kv7.1/KCNE1结构、结合CBD的模拟 各模拟体系中的蛋白均为跨膜结构域。 针对Kv7.1（Q1_6UZZ_CBD）结构与Kv7.1/KCNE1（Q1E1_6V00_CBD）模型，已提供其中富集度最高的CBD结合构象簇。模拟轨迹中已去除水分子、离子与脂质，仅保留每10帧的轨迹快照。