Interactions of <i>A</i>-ring derivatives with ERα LBD determined by the molecular docking method.

Abstract

<p>The green dashes indicate the hydrogen bonds formed. All the structures are shown in ball and stick. The amino acids were colored according to the atom type, i.e. green for carbon, red for oxygen, blue for nitrogen and white for hydrogen. Among the amino acids in the binding site, only E353, R394 and H524 were shown in this figure. E₂ was colored in red; 1-methyl-E₂ and 4-Methyl-E₂ were colored in magenta; 2-OH-E₂ and 4-OH-E₂ were colored in green; 2-Br-E₂ and 4-Br-E₂ were colored in blue; 2-MeO-E₂ and 4-MeO-E₂ were colored in yellow. <b>A</b>. Overlay of all the <i>A</i>-ring derivatives. <b>B</b>. Overlay of E₂, 1-methyl-E₂, 2-MeO-E₂, 2-OH-E₂ and 2-Br-E₂. <b>C</b>. Overlay of E₂, 4-methyl-E₂, 4-MeO-E₂, 4-OH-E₂ and 4-Br-E₂.</p