Data Supplement
- Supplemental Data -
Supplementary Figure 1 - 2mFo-DFc map showing the observed electron density for Z2OHTPE (A), 3OHTPE (B), and BPTPE (C) in complex with ER LBD contoured to 1.5σ. PBDs codes are 6CZN, 6D0F and 6D2A respectively
Supplementary Figure 2 - Plots showing the RMSD evolution of the ER LBD WT in complex with E2 (green), Z2OHTPE (blue), 3OHTPE (red), and BPTPE (magenta), together with helix 12 for a simulation time of 50ns for each structure.
Supplementary Figure 3 - The root mean square fluctuation (RMSF in Å) of each residue for ER LBD WT bound complexes: E2 (green), Z2OHTPE (blue), 3OHTPE (red) and BPTPE (magenta), calculated for Cα atoms, during the 50ns simulation time.
Supplementary Figure 4 - RMSF calculated based on Calpha (A), side chains (B), and B factors (C) for amino acids lining the binding site.
Supplementary Figure 5 - A timeline representation of the interactions and contacts (H-bonds, hydrophobic, ionic, water bridges) in the binding sites.
Supplementary Table 1 - Data collection and refinement statistics for the X-ray crystallographic structures.
- Supplemental Data File 1 -
Supplementary File 1 - The list of all genes expression levels included in the microarray heatmap in figure 5.
- Supplemental Data File 2 -
Supplementary Data File 2 - List of all peptides identified by mass spectrometry and their data for figure 8.