Molecular Dynamic Simulation data of compensatory mutations in Bruton's Tyrosine Kinase

The research aims to find compensatory mutations that rescue Bruton’s tyrosine kinase (Btk) activity in the presence of severe X-linked agammaglobulinemia (XLA) causing mutation in the kinase domain. The data set includes the molecular dynamic simulation trajectories of native, with R641H deleterious mutation and with the R641H-K420R compensatory mutations structures separately. The trajectories describe the conformational dynamics changes and show that the compensatory mutation site was able to rescue the Btk linker-kinase domain dynamics in the presence of R641H.This MD simulation data set supports the research article: "Identifying a Compensating Mutation to Rescue Function in Bruton’s Tyrosine Kinase with an XLA Mutant".The multiple sequence alignment data for calculating high order dependence is also included in the data set (PF07714.fa). The links for all the software and scripts used in the research are available in the README file.

本研究旨在寻找能够挽救严重X连锁无丙种球蛋白血症（XLA）中激酶结构域引起突变所致布鲁顿酪氨酸激酶（Btk）活性的补偿性突变。数据集包含了天然结构、携带R641H有害突变以及具有R641H-K420R补偿性突变结构的分子动力学模拟轨迹。这些轨迹描述了构象动力学变化，并表明补偿性突变位点能够在存在R641H的情况下挽救Btk连接激酶结构域的动力学。此分子动力学模拟数据集支持研究论文《Identifying a Compensating Mutation to Rescue Function in Bruton’s Tyrosine Kinase with an XLA Mutant》。数据集还包括用于计算高阶依赖关系的多序列比对数据（PF07714.fa）。研究中所使用的所有软件和脚本的链接均可在README文件中找到。