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. 2014 May 7;57(11):4569–4583. doi: 10.1021/jm500569h

Figure 7.

Figure 7

Representations of the experimental structures binding pockets used for modeling: (A) antagonist conformation of ER LBD cocrystallized with 4OHT (PDB code 3ERT); (B) agonist conformation of ER LBD cocrystallized with E2 (PDB code 1GWR); (C) the agonist conformation of ER LBD cocrystallized with a E-isomer of ethoxytriphenylethylene (PDB code 3Q97). The best docking poses of the Z-isomers to the LBD of ER (antagonist conformation; PDB code 3ERT) were (D) ZFREndox (yellow) and ZFR4OHT (magenta). E isomers of fixed ring 4OHT and endoxifen do not fit very well into the antagonist conformation (3ERT): (E) EFREndox (green) and EFR4OHT (purple). The best docking poses of the Z-isomers to the LBD of ER (agonist conformation, PDB code 3Q97) were (F) EFREndox (green) and EFR4OHT (purple).