Table 1.

Best eight docking hits of four ligands into PPARβ/δ (PBD: 3TKM).

Best Fit	Agonists				Antagonists
	GW0742		L-165041		GSK3787		GSK0660
	Affinity (Kcal/mol)	Aa with Polar Interactions	Affinity (Kcal/mol)	Aa with Polar Interactions	Affinity (Kcal/mol)	Aa with Polar Interactions	Affinity (Kcal/mol)	Aa with Polar Interactions
1	−11.1	His287 His413 Tyr437	−8.7	His287 His413 Tyr437	−9.1	Thr252 Asn307	−8.6	Arg248 Thr252 Ala306 Asn307
2	−10.8	Thr253 His287 His413 Tyr437	−8	Met192 Thr252 Thr256 Ile290 Ala306	−8.9	Thr252	−8.3	Arg248 Thr252 Ala306
3	−9.9	Thr253 His413	−7.6	Thr252 Arg258 Glu259	−8.6	Thr252	−8.1	Thr256 Asn307
4	−9.6	Thr256	−7.5	Thr252 Thr253 Ala306	−8.5	Thr256	−8.1	Asn307
5	−9.3	No bonds	−7.5	Trp228 Thr252 Thr256 Ile290	−8.4	No bonds	−7.9	Thr256 Ala306 Asn307
6	−8.8	Thr253	−7.1	Thr252 Thr256 Ala306	−8.3	Thr252 Thr253	−7.6	Asn307
7	−8.7	Thr252	−6.9	Tyr284 Arg361	−8.3	Thr252	−7.5	Ala306 Asn307
8	−8.4	Arg258	−6.8	Glu255 Asn307	−8.2	Met192	−7.4	Thr256 Asn307