Mapping the interaction surface between CaVβ and actin and its role in calcium channel clearance

HADDOCK protein-protein docking data for the CaVβ/F-actin complex models reported in "Mapping the interaction surface between CaVβ and actin and its role in calcium channel clearance". The dataset is divided in four different folders: Cavbeta2: data for the docking between dimeric actin (PDB 5OOE) and CaVβ2 (PDB 5V2P) using XL-MS-derived distance restraints Cavbeta4: data for the docking between dimeric actin (PDB 5OOE) and CaVβ4 (PDB 1VYV) using XL-MS-derived distance restraints Monomer: data for the control docking between monomeric actin (PDB 5OOE) and CaVβ2 (PDB 5V2P) using XL-MS-derived distance restraints Ab_initio: data for the control dockings between dimeric actin (PDB 5OOE) and CaVβ2 (PDB 5V2P) without XL-MS-derived distance restraints and using the ab initio options available in HADDOCK 2.4 Each of the Cavbeta folders (1-2) and the Monomer folder (3) contain: - Inputs: HADDOCK run parameter file (job_params.json) XL/MS-derived unambiguous distance restraints (unambig.tbl) Bioinformatics-derived (CPORT and NACCESS) ambiguous distance restraints (ambig.tbl) - Outputs: Top 4 models of the selected HADDOCK cluster (cluster1_1.pdb, ..., cluster1_4.pdb) Source data for the docking analyses presented in the Supplementary Information (Supplementary Figures 4, 6, 9, 13 and 14 and Supplementary Table 4) The Ab_initio folder (4) contains: - Input: HADDOCK run parameter files for each of the six control simulations presented in Supplementary Table 6 (job_params.json) - Outputs: Source data for the docking analyses presented in Supplementary Table 6 Model from control simulation 1 shown in Supplementary Figure 5本数据集为发表于论文《CaVβ与肌动蛋白的相互作用界面及其在钙通道清除中的作用》（Mapping the interaction surface between CaVβ and actin and its role in calcium channel clearance）的CaVβ/F-肌动蛋白（F-actin）复合物模型的HADDOCK蛋白质-蛋白质对接数据集。 本数据集分为四个不同文件夹： Cavbeta2：采用交联质谱（XL-MS）衍生的距离约束，开展二聚体肌动蛋白（PDB 5OOE）与CaVβ2（PDB 5V2P）的对接数据 Cavbeta4：采用交联质谱（XL-MS）衍生的距离约束，开展二聚体肌动蛋白（PDB 5OOE）与CaVβ4（PDB 1VYV）的对接数据 Monomer：对照组对接数据，采用交联质谱（XL-MS）衍生的距离约束，开展单体肌动蛋白（PDB 5OOE）与CaVβ2（PDB 5V2P）的对接 Ab_initio：对照组对接数据，不使用交联质谱（XL-MS）衍生的距离约束，且采用HADDOCK 2.4的从头算（ab initio）选项，开展二聚体肌动蛋白（PDB 5OOE）与CaVβ2（PDB 5V2P）的对接 所有Cavbeta文件夹（共2个，即Cavbeta2与Cavbeta4）以及Monomer文件夹均包含以下内容： - 输入文件： - HADDOCK运行参数文件（job_params.json） - 基于XL-MS的明确距离约束文件（unambig.tbl） - 基于生物信息学工具CPORT与NACCESS的模糊距离约束文件（ambig.tbl） - 输出文件： - 所选HADDOCK聚类的前4个模型（cluster1_1.pdb、cluster1_2.pdb、cluster1_3.pdb、cluster1_4.pdb） - 补充信息（补充图4、6、9、13、14及补充表4）中展示的对接分析源数据 Ab_initio文件夹包含以下内容： - 输入文件： 补充表6中展示的6组对照模拟各自对应的HADDOCK运行参数文件（job_params.json） - 输出文件： - 补充表6中展示的对接分析源数据 - 补充图5中展示的第1组对照模拟所得模型