Table 2.
Docking prediction of binding affinities and amino acids forming polar interactions with the PPARβ/δ ligands bound into the LBD.
| Ligand 1 | Ligand 2 | ||||
|---|---|---|---|---|---|
| Molecule | Affinity (Kcal/mol) | Amino Acid with Polar Interactions |
Molecule | Affinity (Kcal/mol) | Amino Acid with Polar Interactions |
| GW0742 | −11.1 | His287 His413 Tyr437 | GW0742 | −8.5 | Arg258 |
| GSK3787 | −7.7 | Trp228 Thr252 | |||
| GSK3787 | −9.1 | Thr252 Asn307 | GW0742 | −8.1 | Trp228 Lys229 |
| GSK3787 | −7.4 | Thr253 His413 | |||
| L−165041 | −8.7 | His287 His413 Tyr437 | L-165041 | −8.3 | Met192 Cys251 Thr252 Thr256 Ile290 Ala306 |
| GSK0660 | −6.5 | Arg198 Asn339 | |||
| GSK0660 | −8.6 | Arg248 Thr252 Ala306 Asn307 | L-165041 | −8.1 | Thr253 His413 |
| GSK0660 | −8.9 | Thr252 Thr253 | |||