Dataset The MLL1 trimeric catalytic complex is a dynamic conformational ensemble stabilized by multiple weak interactions and is susceptible to pharmacological disruption
- 1. Princess Margaret Cancer Centre and Department of Medical Biophysics, University of Toronto, ON M5G 2M9, Canada.
- 2. Structural Genomics Consortium, University of Toronto, 101 College Street, MaRS Centre, South Tower, Toronto, ON M5G 1L7, Canada.
- 3. Department of Biology, Institute of Molecular Systems Biology, ETH Zürich, 8093 Zürich, Switzerland
- 4. The Small-Angel X-ray Scattering Core Facility, Center for Cancer Research of National Cancer Institute, Frederick National Laboratory for Cancer Research, Leidos Biomedical Research, Inc. Frederick, MD 21702, USA
Description
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.
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