Table 5.

Protein-ligand interactions of the representative centroid complex of each cluster that falls within the stable region (RMSD) of the trajectories in every complex.

Target	Ligand	Cluster	Hydrogen Bond				Hydrophobic Interaction		Halogen Bonds			Salt Bridge
			Residue	Sidechain	Distance (H-A, Å)	Distance (D-A, Å)	Residue	Distance (Å)	Residue	Sidechain	Distance (Å)	Residue	Distance (Å)
I7L	Batefenterol	C2	GLU108	FALSE	2.09	2.97	LEU109	3.70
			ASN295	TRUE	3.51	3.88	TYR238	3.63
							LYS243	3.78
							ILE298	3.73
		C3	SER078	FALSE	2.52	3.46	LEU077	3.87
			SER078	TRUE	2.41	3.21	ARG099	3.73	GLU108	TRUE	2.87
			SER078	TRUE	2.96	3.81	PRO264	3.66
			ARG099	TRUE	3.40	4.10	PHE267	3.64
			TYR100	TRUE	2.47	3.35	PHE275	3.70
			GLU108	FALSE	1.79	2.76	PHE278	3.83
							ILE298	3.77
							ILE316	3.62
		C4	HIS076	FALSE	2.89	3.41	ARG099	3.81	GLU108	TRUE	2.62
			SER078	FALSE	3.25	3.69	LEU109	3.53
			SER078	TRUE	2.37	3.21	ASN262	3.97
			SER078	TRUE	3.13	4.06	PHE267	3.89
			ARG099	TRUE	3.02	3.44	PHE275	3.89
			ARG099	TRUE	3.08	4.06	ILE316	3.76
			ASN262	TRUE	3.37	4.04
	Burixafor	C2	THR111	TRUE	2.74	3.55	VAL047	3.55				ASP297	4.61
			SER200	FALSE	3.03	4.01	PRO064	3.91
			LYS206	TRUE	2.65	3.38
			LYS243	TRUE	3.23	3.76
			ASN293	FALSE	2.13	2.96
			THR294	TRUE	3.03	3.94
			ASN295	TRUE	1.81	2.77
		C3	THR111	TRUE	2.86	3.59	TYR046	3.49
			THR111	TRUE	2.99	3.59	LYS050	3.55
			LYS243	TRUE	3.63	4.08	TYR051	3.58
							VAL060	3.97
							PRO064	3.84
	Eluxadoline	C2	THR111	TRUE	1.99	2.89						LYS243	5.00
			SER240	FALSE	2.20	3.18
		C3	SER240	FALSE	2.04	3.02	TYR046	3.81				LYS243	4.37
			HIS241	FALSE	3.16	3.48	ILE113	3.64
							TYR238	3.76
							LEU239	3.70
							LEU239	3.83
Top1B	Batefenterol	C1	ARG223	TRUE	3.42	3.87	LEU122	3.94
			ARG223	FALSE	3.06	3.85	LEU122	3.67
			HIS265	TRUE	3.02	3.48	PHE131	3.40
			TYR274	FALSE	1.78	2.76	PHE131	3.90
							LEU146	3.90
							GLU205	3.66
							VAL208	3.78
							VAL208	3.79
							ARG223	3.32
							VAL227	3.96
		C2	MET126	FALSE	2.30	3.26	LEU122	3.84
			ILE129	FALSE	2.03	2.90	ARG130	3.88
			ARG130	TRUE	3.17	3.76	PHE131	3.58
			ARG130	TRUE	3.18	3.76	VAL208	3.47
			PHE131	FALSE	2.46	3.39	ILE212	3.63
			GLY132	FALSE	2.33	3.09	LEU222	3.53
			TYR136	TRUE	3.07	4.00
			TYR136	TRUE	3.40	4.00
			GLU261	FALSE	2.75	3.24
	Burixafor	C1	PHE128	FALSE	3.18	3.85	PHE128	3.57
			ARG130	TRUE	2.88	3.44	PHE128	3.85
			HIS172	TRUE	2.31	3.06	ILE129	3.79
							PHE164	3.29
							HIS172	3.97
							PHE174	3.99
							TYR233	3.74
		C2	MET126	FALSE	2.02	2.97	ILE129	3.92
			ARG130	FALSE	2.75	3.39	PHE164	3.62
			GLU173	FALSE	2.02	2.94	VAL175	3.60
			ARG223	TRUE	1.80	2.75
			ARG223	TRUE	1.89	2.80
	Eluxadoline	C1	ARG130	FALSE	3.06	3.56	HIS172	3.87
			PHE131	FALSE	2.02	3.02
			ARG223	TRUE	3.17	4.03
			THR230	TRUE	1.86	2.84
			VAL262	FALSE	1.86	2.73
		C2	ARG130	FALSE	2.81	3.30
			PHE131	FALSE	1.71	2.69						ARG223	4.80
			ARG223	TRUE	2.22	3.01
			VAL262	FALSE	2.22	2.90
			GLY264	FALSE	2.49	3.15
		C5	ARG130	FALSE	2.24	2.97	ARG130	3.80
			PHE131	FALSE	2.22	3.20	PHE164	3.88
			VAL262	FALSE	1.93	2.91	HIS172	3.72
			VAL263	FALSE	2.80	3.79
VETFS	Batefenterol	C1	ARG262	TRUE	1.65	2.65	PHE271	3.47				ASP443	5.20
			ASP272	FALSE	2.38	3.36	TYR276	3.90
							TYR276	3.92
							THR444	3.78
		C2	TYR258	TRUE	1.97	2.88	ASP272	3.72				ASP443	5.07
			ARG262	TRUE	3.14	3.84	MET275	3.78
			ARG262	TRUE	2.38	3.30	TYR477	3.61
			ASP272	FALSE	2.10	3.06
		C3	ARG262	TRUE	1.86	2.82	PHE271	3.60	LYS273	TRUE	3.59	ASP443	5.25
			ASP272	FALSE	2.10	3.09	TYR276	3.53
							TYR276	3.62
							ASP443	3.91
							TYR477	3.54
	Burixafor	C3	ASN170	TRUE	2.93	3.63	PHE445	3.88
			ASN497	FALSE	3.12	4.05
		C4	SER166	FALSE	1.82	2.79
			GLU494	TRUE	2.69	3.52	PHE445	3.88
			GLU494	TRUE	2.62	3.52
			ASN497	FALSE	2.25	3.09
	Eluxadoline	C3	ARG262	TRUE	1.95	2.88	PHE271	3.83
			ARG262	TRUE	3.34	3.93	PHE271	3.68
							MET275	3.67
							TYR477	3.70