BioMed Research International

Research Article

Molecular Modeling of the M3 Acetylcholine Muscarinic Receptor and Its Binding Site

Table 1

Values of the dihedral angles of four consecutive C^α alpha carbons corresponding to the three extracellular loops: (a) ECL1, (b) ECL2, and (c) ECL3 of M3R for the four MD trajectories computed in the present work.


(a) ECL1
	Dihedral angles/degrees
	129–132	130–133	131–134	132–135	133–136	134–137	135–138	136–139

M3–NMS-POPC
(12–26 ns)	32	−141	65	−108	49	52	−82	−59
(27–39 ns)	75	−75	87	−108	119	38	−123	−45
(39–50 ns)	−20	−125	13	−108	119	38	−123	−45
M3–NMS-POPC/POPS
(12–50 ns)	32	−150	89	−132	140	60	−100	−45
M3 free POPC
(12–50 ns)	−97	184	−200	85	59	−137	−43	96
M3 free POPC/POPS
(12–50 ns)	−165	46	−187	73	65	58	−80	4

(b) ECL2
	Dihedral angles/degrees
	208–211	209–212	210–213	211–214	212–215	213–216	214–217	215–218	216–219	217–220	218–221

M3-NMS-POPC
(12–20 ns)	142	−66	52	−38	117	24	−95	−104	−142	−95	32
(21–50 ns)	142	−66	52	−38	112	−12	151	−120	−109	14	32
M3 NMS POPC/POPS
(12–25 ns)	79	−8	60	−37	75	94	−40	−97	−90	−6	25
(25–50 ns)	79	−8	60	−37	53	55	66	−127	−88	26	76
M3 Free POPC
(12–50 ns)	90	3	75	−50	60	115	35	−140	−150	−75	74
M3 free POPC/POPS
(12–18 ns)	95	−9	53	42	59	112	36	−152	−140	−79	70
(18–35 ns)	112	−9	102	118	88	96	62	−161	−140	−79	70
(35–50 ns)	122	36	37	−82	98	118	76	−161	−138	−79	70

(b) ECL2
	Dihedral angles/degrees
	219–222	220–223	221–224	222–225	223–226	224–227	225–228	226–229	227–230	228–231	229–232	230–233

M3 NMS POPC
(12–50 ns)	−110	114	−63	126	−145	−141	20	85	146	81	99	76
M3 NMS POPC/POPS
(12–50 ns)	−148	72	−100	−25	−150	105	−25	61	−147	65	74	77
M3 free POPC
(12–50 ns)	−86	88	−79	−152	−139	126	41	12	−159	78	92	75
M3 free POPC/POPS
(12–50 ns)	−82	93	−90	−182	−136	123	20	107	−152	33	62	127

(c) ECL3
	Dihedral angles/degrees
	513–516	514–517	515–518	516–519	517–520	518–521	519–522	520–523

M3 NMS POPC
(12–50 ns)	126	80	−120	53	90	175	−133	−98
M3 NMS POPC/POPS
(12–50 ns)	125	80	−132	62	100	−140	−146	−109
M3 free POPC
(12–50 ns)	132	45	−113	74	68	−162	−138	−104
M3 free POPC/POPS
(12–50 ns)	−22	191	130	21	−189	109	14	165