Fig. 1

Docking poses of 3MC bound to GPER. a Four best poses selected by clustering the binding modes obtained in the docking simulations are shown. The binding affinity decreases in the following order: magenta → cyan → blue → red. The mobile N-terminal region of GPER (first 50 amino acids residues) is not presented. b Two representative binding modes of 3MC (in van der Waals representation) to GPER obtained in distinct MD runs are shown: (I) simulation S-4 and S-1, and (II) simulation S-2. Binding energies, as estimated with the scoring function of AutoDock Vina (see Materials and Methods), are similar in the two cases: − 8.3 ± 1.0 and − 8.2 ± 0.6 kcal/mol, respectively. Key protein residues in the binding pockets are also evidenced. c Binding modes of 3MC (gray), E2 (yellow), G-1 (orange) and G15 (brown) are indicated cumulatively in (I). Details of the protein residues anchoring the ligands to GPER are shown for E2 (II), G-1 (III) and G15 (IV)