Table 4. Distance measurements (in Angstroms [Å]) for docked conjugated triene poses displayed in Figure 1.
Ligand | Color | Residue | Distance (Å) | kcal/mol |
eleostearic acid | purple | H323.NE2 | 3.16 | −5.6 |
Y473.OH | 3.01 | |||
Y473.OH | 3.27 | |||
punicic acid | cyan | H449.NE2 | 2.84 | −4.28 |
Y473.OH | 3.03 | |||
Y473.OH | 3.07 | |||
calendic acid | orange | H449.NE2 | 2.81 | −4.47 |
Y473.OH | 3.10 | |||
catalpic acid | gold | S289.OG | 3.05 | −4.48 |
H323.NE2 | 3.03 | |||
Y473.OH | 3.26 | |||
jacaric acid | green | H449.NE2 | 2.84 | −4.5 |
Y473.OH | 3.16 | |||
Y473.OH | 3.10 | |||
rosiglitazone | gray mesh | S289.OG | 3.02 | N/A |
H323.NE2 | 2.83 | |||
H449.NE2 | 3.02 | |||
Y473.OH | 2.85 |
Distances were measured between carboxylic oxygen atoms of fatty acids and listed atoms for each residue. Free energy of binding is measured in kilocalories per mole of ligand (kcal/mol). No value is listed for rosiglitazone as this refers to the crystal conformation (denoted “N/A”) Residues are labeled as the amino acid designation plus the atom name (e.g., S289.OG refers to the oxygen atom in the gamma position on serine 289).