Human progesterone receptor (PR) is illustrated in cartoon representation and bisphenol A (BPA), methylbishydroxyphenylpentene (MBP), 4-tert-octylphenol (OP), and the bound ligand norethindrone (NET) are in stick representation in different colors.

<p>Human progesterone receptor (PR) is illustrated in cartoon representation and bisphenol A (BPA), methylbishydroxyphenylpentene (MBP), 4-tert-octylphenol (OP), and the bound ligand norethindrone (NET) are in stick representation in different colors.</p

Comparative analysis of methylbishydroxyphenylpentene (MBP) binding to human androgen receptor (AR) and progesterone receptor (PR).

<p>Panel A and Panel B display the interacting residues of AR and PR, respectively, with MBP when MBP is kept in the same orientation. On visual analyses in PyMol, the interacting residues were superimposed keeping the docked MBP in same orientation. The residues of the two receptors which were falling at similar location with respect to MBP were encircled in similar color.</p

The human progesterone receptor (PR) residues interacting with 4-tert-octylphenol (OP) are listed with the number of hydrophobic interactions and loss in Accessible Surface Area (ΔASA).

<p>The ranking of residues on the basis of ΔASA is indicated by superscripts with the value of ΔASA.</p

Comparative binding analysis of A: natural ligand testosterone (TST) with B: bisphenol A (BPA), C: methylbishydroxyphenylpentene (MBP), and D: 4-tert-octylphenol (OP) in the binding site of human androgen receptor (AR).

<p>The hydrogen bonds are shown as green-dashed lines with indicated bond lengths and the residues involved in hydrophobic interactions are shown as red arcs. The interacting residues which are common for all the ligands are encircled.</p

The human progesterone receptor (PR) residues interacting with bisphenol A metabolite methylbishydroxyphenylpentene (MBP) are listed with the number of hydrophobic interactions and loss in Accessible Surface Area (ΔASA).

<p>The ranking of residues on the basis of ΔASA is indicated by superscripts with the value of ΔASA.</p

The human androgen receptor (AR) residues interacting with 4-tert-octylphenol (OP) are listed with the number of hydrophobic interactions and loss in Accessible Surface Area (ΔASA).

<p>The ranking of residues on the basis of ΔASA is indicated by superscripts with the value of ΔASA.</p

The binding strengths of bisphenol A (BPA), BPA metabolite methylbishydroxyphenylpentene (MBP), and 4-tert-octylphenol (OP) with human androgen receptor (AR) and progesterone receptor (PR) are shown with the number of molecular interactions and other scores.

<p>Testosterone (TST) and norethindrone (NET), respectively, are the bound ligands co-complexed with the PDB structures of the two indicated receptors. The number of residues involved in the hydrophobic interactions are provided in parentheses. The 'K_d' denotes the dissociation constant. The binding energy and pK_d or −log(K_d) values are calculated using X-Score. The more negative is the Dock/Grid score, the better is the docking.</p

The human progesterone receptor (PR) residues interacting with bisphenol A (BPA) are listed with the number of hydrophobic interactions and loss in Accessible Surface Area (ΔASA).

<p>The ranking of residues on the basis of ΔASA is indicated by superscripts with the value of ΔASA.</p

Sequence alignment of ligand binding sites of human androgen receptor (AR) and progesterone receptor (PR).

<p>The amino acids showing sequence identity in both the receptors are shown as white text with blue background, whereas, the rest of the amino acids are shown in black text. The initial and final position of each receptor in the alignment is also provided. The position-equivalent-residues (residues of both receptors falling at similar column position in the alignment) overlapping among the interacting residues of methylbishydroxyphenylpentene (MBP), are marked by red triangles.</p

Two dimensional structures of bisphenol A (BPA), 4-Methyl-2,4-bis-(p-hydroxyphenyl)pent-1-ene (MBP), and 4-tert-octylphenol (OP).

<p>The hydroxyl groups (-OH) are shown in red color.</p