Computational protocol: Triaryl-Substituted SchiffBases Are High-AffinitySubtype-Selective Ligands for the Estrogen Receptor

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Protocol publication

[…] As previously described, human ERα-Y537S ligand-binding domain was expressed in BL21(DE3) Escherichia coli cells, purified, mixed with SRC2 peptide, and crystallized at room temperature by the hanging-drop vapor-diffusion method. The ERα crystals obtained were then soaked in the different imine ligands. The X-ray diffraction data was scaled using HKL-2000 software. The crystal structures were solved via molecular replacement using the PHENIX software suite,, with the protein components of PDB 2B1V as a starting model. The new structures were then completed upon ligand docking and extensive combinatorial refinement. […]

Pipeline specifications

Software tools HKL-2000, PHENIX
Applications Small-angle scattering, Protein structure analysis
Organisms Dipturus trachyderma
Chemicals Benzophenones, Estradiol, Estrogens, Furylfuramide, Imines, Schiff Bases