Novel Computational Methodologies for Structural Modeling of Spacious Ligand Binding Sites of G-Protein-Coupled Receptors: Development and Application to Human Leukotriene B4 Receptor

Table 1

Ligands used for evaluation.

No.	PubChem ID	Receptor name	Ligand	GLIDA ID	Molecular weight
1	5280492	Leukotriene receptor	Agonist	L000354	336
2	5280745	Leukotriene receptor	Agonist	L000056	352
3	5283156	Leukotriene receptor	Agonist	L000050	320
4	5280876	Leukotriene receptor	Agonist	L000049	334
5	5283129	Leukotriene receptor	Agonist		336
6	5280877	Leukotriene receptor	Agonist	L000055	366
7	159476	Leukotriene receptor	Antagonist	L001349	304
8	3081307	Leukotriene receptor	Antagonist	L011298	414
9	6444688	Leukotriene receptor	Antagonist	L002037	502
10	6439064	Leukotriene receptor	Antagonist	L002263	360
11	6449854	Leukotriene receptor	Antagonist	L000610	361
12	6540750	Leukotriene receptor	Antagonist	L015882	346
13	132425	Leukotriene receptor	Antagonist	L006854	358
14	6439436	Leukotriene receptor	Antagonist	L009515	536
15	115100	Leukotriene receptor	Antagonist	L000493	481
16	6442838	Leukotriene receptor	Antagonist	L001488	455
17	204055	Leukotriene receptor	Antagonist	L006005	537
18	177941	Leukotriene receptor	Antagonist	L001468	544
19	196905	Leukotriene receptor	Antagonist	L006944	539
20	192617	Leukotriene receptor	Antagonist	L011726	600
21	68555	Dopamine receptor	Agonist	L013392	307
22	55483	Dopamine receptor	Agonist	L013398	356
23	5760	Dopamine receptor	Agonist	L000836	303
24	3341	Dopamine receptor	Agonist	L000254	306
25	5281878	Dopamine receptor	Antagonist	L000188	434
26	4748	Dopamine receptor	Antagonist	L000919	403
27	28864	Dopamine receptor	Antagonist	L000349	338
28	5265	Dopamine receptor	Antagonist	L000569	395
29	2818	Dopamine receptor	Antagonist	L000195	327
30	5074	Dopamine receptor	Antagonist	L001003	477
31	4038180	Adrenoceptors	Agonist	L000090	309
32	3251	Adrenoceptors	Agonist	L000768	581
33	13109	Adrenoceptors	Agonist	L000895	312
34	2419	Adrenoceptors	Antagonist	L000137	385
35	3372	Adrenoceptors	Antagonist	L000257	437
36	5640	Adrenoceptors	Antagonist	L000080	401
37	47811	Adrenoceptors	Antagonist	L000474	314
38	2369	Adrenoceptors	Antagonist	L000125	307
39	2790	Histamine receptor	Antagonist	L000192	308
40	55482	Histamine receptor	Antagonist	L000593	441
41	41376	Histamine receptor	Antagonist	L000313	321
42	3219	Histamine receptor	Antagonist	L001093	302
43	5533	Histamine receptor	Antagonist	L000771	371
44	65895	Histamine receptor	Antagonist	L000115	380
45	3947	Histamine receptor	Antagonist	L000944	418
46	2678	Histamine receptor	Antagonist	L000655	388
47	3957	Histamine receptor	Antagonist	L000667	382
48	2342	Histamine receptor	Antagonist	L000844	404
49	4830	Histamine receptor	Antagonist	L000727	375
50	475096	Histamine receptor	Antagonist	L000558	440
51	4940	Histamine receptor	Antagonist	L000807	340
52	4066	Histamine receptor	Antagonist	L000704	322
53	3348	Histamine receptor	Antagonist	L000869	501
54	124488	Histamine receptor	Antagonist	L001444	608
55	5282450	Histamine receptor	Antagonist	L001378	392
56	132059	Serotonin receptor	Agonist	L000336	411
57	127728	Serotonin receptor	Agonist	L000873	465
58	197706	Serotonin receptor	Agonist	L000746	403
59	57347	Serotonin receptor	Agonist	L000797	415
60	219050	Serotonin receptor	Agonist	L001062	346
61	3408722	Serotonin receptor	Agonist	L000428	365
62	4440	Serotonin receptor	Agonist	L000432	335
63	56971	Serotonin receptor	Agonist	L000682	401
64	91273	Serotonin receptor	Agonist	L000863	383
65	71351	Serotonin receptor	Agonist	L001106	420
66	5311258	Serotonin receptor	Agonist	L000364	351
67	5761	Serotonin receptor	Agonist	L000352	323
68	5311097	Serotonin receptor	Agonist	L000365	351
69	37816	Serotonin receptor	Agonist	L000794	340
70	3292447	Serotonin receptor	Agonist	L001346	486
71	16362	Serotonin receptor	Antagonist	L000494	461
72	3559	Serotonin receptor	Antagonist	L000288	375
73	55216	Serotonin receptor	Antagonist	L000503	346
74	4431	Serotonin receptor	Antagonist	L000685	393
75	5073	Serotonin receptor	Antagonist	L000510	410
76	2726	Serotonin receptor	Antagonist	L000182	318
77	55752	Serotonin receptor	Antagonist	L000720	440
78	5684	Serotonin receptor	Antagonist	L000012	422
79	28693	Serotonin receptor	Antagonist	L000396	403
80	4106	Serotonin receptor	Antagonist	L000397	356
81	68848	Serotonin receptor	Antagonist	L000394	362
82	37459	Serotonin receptor	Antagonist	L000016	361
83	107780	Serotonin receptor	Antagonist	L000275	497
84	3378093	Serotonin receptor	Antagonist	L000538	520
85	1229	Serotonin receptor	Agonist	L000011	321
86	3654103	Serotonin receptor	Agonist	L000142	406
87	4585	Serotonin receptor	Antagonist	L000455	312
88	133083	Angiotensin receptor	Antagonist	L008043	490
89	114899	Angiotensin receptor	Antagonist	L000467	480
90	3749	Angiotensin receptor	Antagonist	L000319	428
91	60921	Angiotensin receptor	Antagonist	L000533	610
92	2541	Angiotensin receptor	Antagonist	L000156	440
93	5281037	Angiotensin receptor	Antagonist	L000248	424
94	60846	Angiotensin receptor	Antagonist	L000621	435
95	5833	Angiotensin receptor	Antagonist	L001221	416
96	472880	Follicle stimulating hormone	Agonist	L000979	352
97	125672	Melanocortin hormone	Agonist	L000639	342
98	6434259	Prostanoid receptor	Agonist	L000194	424
99	6436393	Prostanoid receptor	Agonist	L000160	350
100	5311027	Prostanoid receptor	Agonist	L001211	415
101	5311503	Prostanoid receptor	Agonist	L000634	384
102	119304	Prostanoid receptor	Agonist	L000151	368
103	5311493	Prostanoid receptor	Agonist	L024041	350
104	6433212	Prostanoid receptor	Agonist	L000478	354
105	6439022	Prostanoid receptor	Agonist	L000570	362
106	122021	Prostanoid receptor	Antagonist	L000153	459
107	160	Prostanoid receptor	Antagonist	L000705	354
108	5311213	Prostanoid receptor	Antagonist	L024043	442
109	50294	Prostanoid receptor	Antagonist	L001326	371
110	132836	Prostanoid receptor	Agonist	L000098	388
111	5311035	Prostanoid receptor	Agonist	L000150	408
112	164437	Adenosine receptor	Agonist	L000290	388
113	104795	Adenosine receptor	Agonist	L000437	308
114	164305	Adenosine receptor	Agonist	L001390	363
115	93205	Adenosine receptor	Agonist	L000708	385
116	123807	Adenosine receptor	Agonist	L000165	369
117	3086599	Adenosine receptor	Agonist	L001283	499
118	5311506	Adenosine receptor	Antagonist	L000893	337
119	1329	Adenosine receptor	Antagonist	L000233	304
120	393595	Adenosine receptor	Antagonist	L000629	403
121	176408	Adenosine receptor	Antagonist	L000548	345
122	5697	Adenosine receptor	Antagonist	L000963	428
123	64627	Adenosine receptor	Antagonist	L001406	356
124	1970	Adenosine receptor	Agonist	L001216	399
125	9576912	Adenosine receptor	Agonist	L001516	393
126	122246	Adenosine receptor	Agonist	L000951	521
127	5287468	Adenosine receptor	Agonist	L000058	526
128	123739	Adenosine receptor	Antagonist	L001123	386
129	16078	Cannabinoid receptor	Agonist	L000023	314
130	5281969	Cannabinoid receptor	Agonist	L000111	347
131	5689	Cannabinoid receptor	Agonist	L000626	426
132	5488671	Cannabinoid receptor	Agonist	L000222	395
133	104895	Cannabinoid receptor	Agonist	L000004	376
134	39860	Cannabinoid receptor	Agonist	L000994	372
135	5311257	Cannabinoid receptor	Antagonist	L000363	383
136	4172142	Melatonin receptor	Agonist	L000306	348
137	4004	Melatonin receptor	Antagonist	L001138	330
138	5311198	Melatonin receptor	Antagonist	L000326	376
139	6024	Calcitonin receptor	Agonist	L000905	396
140	91498	Calcitonin receptor	Agonist	L024117	421
141	446284	Metabotropic glutamate group I	Agonist	L001256	302
142	6324636	Metabotropic glutamate group I	Antagonist	L000366	323
143	5311262	Metabotropic glutamate group I	Antagonist	L000372	383
144	123885	GABA-B subtype 1	Antagonist	L000172	401