Dataset The MLL1 trimeric catalytic complex is a dynamic conformational ensemble stabilized by multiple weak interactions and is susceptible to pharmacological disruption
Lilia Kaustov, Alexandre S. Lemak, Hong Wu, Marco Faini, Scott R. Houliston, Lixin Fan, Xianyang Fang, Hong Zeng, Shili Duan, Abdellah Allali‐Hassani, Yong Wei, Masoud Vedadi, Ruedi Aebersold, Wang, Yunxing, C.H. Arrowsmith · Zenodo (CERN European Organization for Nuclear Research) · 2019
This dataset is related to "MLL1 minimal catalytic complex is a dynamic conformational ensemble susceptible to pharmacological allosteric disruption" (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.