To Probe Full and Partial Activation of Human Peroxisome Proliferator-Activated Receptors by Pan-Agonist Chiglitazar Using Molecular Dynamics Simulations

Table 2

Key residues of each receptor interaction with chiglitazar.

PPARα (kcal/mol)		PPARβ (kcal/mol)		PPARγ (kcal/mol)
ILE_241	-1.2
LEU_254	-1.5			ILE_262	-2.7
VAL_255	-2.9
LEU_258	-2.9
		VAL_245	-1.0	ILE_281	-1.1
PHE_273	-1.0	PHE_246	-2.4	PHE_282	-1.2
CYS_275	-2.6	ARG_248	-5.3	GLY_284	-2.6
CYS_276	-6.7	CYS_249	-4.9	CYS_285	-5.6
GLN_277	-1.4	GLN_250	-1.9	GLN_286	-3.8
				PHE_287	-3.2
THR_279	-4.7	THR_252	-4.2	ARG_288	-5.1
SER_280	-3.2			SER_289	-1.9
THR_283	-3.0
				HIS_323	-2.6
ILE_317	-2.9	ILE_290	-1.6	ILE_326	-4.3
PHE_318	-1.8	PHE_291	-1.9	TYR_327	-4.7
				MET_329	-1.1
LEU_321	-5.0	LEU_294	-4.7	LEU_330	-4.3
		ILE_297	-2.6	LEU_333	-2.4
		VAL_298	-1.4
MET_330	-1.8	LEU_303	-4.2
VAL_332	-8.7	VAL_305	-7.8	ILE_341	-9.6
ALA_333	-4.2	ALA_306	-2.3	SER_342	-4.3
TYR_334	-3.6			GLU_343	-1.0
ILE_339	-1.2			MET_348	-1.9
ILE_354	-1.5	ILE_327	-1.6	PHE_363	-1.0
MET_355	-1.8
LYS_358	-3.6	LYS_331	-9.3	LYS_367	-1.2
HIS_440	-1.6
		MET_416	-3.1
VAL_444	-1.0
		ILE_420	-1.2
		LEU_429	-1.2	LEU_465	-1.7
				LEU_469	-2.1
				TYR_473	-1.1