Dataset The MLL1 trimeric catalytic complex is a dynamic conformational ensemble stabilized by multiple weak interactions and is susceptible to pharmacological disruption

This dataset is related to <strong>"</strong>MLL1 minimal catalytic complex is a dynamic conformational ensemble susceptible to pharmacological allosteric disruption<strong>" </strong>(Lilia Kaustov, Alexander Lemak, Hong Wu, Marco Faini, Lixin Fan, Xianyang Fang, Hong Zeng, Shili Duan, Abdellah Allali-Hassani, Yong Wei, Masoud Vedadi, Ruedi Aebersold, Yunxing Wang, Scott Houliston, Cheryl H. Arrowsmith) . The repository contains the data used in the modeling of WDR5-RbBP5-MLL1 trimeric complex, the optimal ensemble of models, and the representative models for major and minor populations. The modeling is performed based on saxs and cross-link MS data, crystallographic structures, and comparative models using coarse-grained MD simulations and Sparse Ensemble Selection method (SES) for optimal ensemble selection.本数据集与学术论文《MLL1最小催化复合物是一类可被药理学变构干扰的动态构象集合体》（作者：Lilia Kaustov、Alexander Lemak、Hong Wu、Marco Faini、Lixin Fan、Xianyang Fang、Hong Zeng、Shili Duan、Abdellah Allali-Hassani、Yong Wei、Masoud Vedadi、Ruedi Aebersold、Yunxing Wang、Scott Houliston、Cheryl H. Arrowsmith）相关。 该数据集存储库包含用于WDR5-RbBP5-MLL1三聚体复合物建模的相关数据、最优模型集合，以及对应主要构象种群与次要构象种群的代表性模型。本次建模基于小角X射线散射（Small Angle X-ray Scattering, SAXS）数据、交联质谱（cross-link MS）数据、晶体结构，以及通过粗粒度分子动力学（coarse-grained MD, CG-MD）模拟与稀疏集合选择（Sparse Ensemble Selection, SES）方法筛选最优模型集合所得到的比较模型。