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GPCRmd Workbench

How to use it

Indicate what you want to display in your molecular representation using the selection options of the GPCRmd Viewer.

You can choose one of the selections we propose or define a new one (Customized selection option) using the NGL selection language.

Protein residues can be indicated as generic GPCR residue numbers (Ballesteros-Weinstein or GPCRdb structure-based numbering).

Visualization and trajectory sharing powered by NGL Viewer and MDsrv.

The hydrogen bonding network has been generated using Flare Plots, powered by R. Fonseca and A. J. Venkatakrishnan.

Mutant and variant information obtained from GPCRdb and gnomAD.

Mouse controls:

Left button hold and move: rotate camera around center.

Left button click: pick atom or distance.

Middle button hold and move: zoom camera in and out.

Middle button click: center camera on atom.

Right button hold and move: translate camera in screen plane.

For more information, see the docs.

GPCRmd Viewer

TGR5 - system 1 (7cfm)
Simulation report and files

Selection

Structure selection
Quick selection
Show within Å of
Custom selection

Input your selection using the NGL selection language. Generic GPCR residue numbering can also be used (more info here).

Sequence selection
G(s) alpha (short)
Q
12
R
13
N
14
E
15
E
16
K
17
A
18
Q
19
R
20
E
21
A
22
N
23
K
24
K
25
I
26
E
27
K
28
Q
29
L
30
Q
31
K
32
D
33
K
34
Q
35
V
36
Y
37
R
38
A
39
T
40
H
41
R
42
L
43
L
44
L
45
L
46
G
47
A
48
G
49
E
50
S
51
G
52
K
53
S
54
T
55
I
56
V
57
K
58
Q
59
M
60
S
205
G
206
I
207
F
208
E
209
T
210
K
211
F
212
Q
213
V
214
D
215
K
216
V
217
N
218
F
219
H
220
M
221
F
222
D
223
V
224
G
225
G
226
Q
227
R
228
D
229
E
230
R
231
R
232
K
233
W
234
I
235
Q
236
C
237
F
238
N
239
D
240
V
241
T
242
A
243
I
244
I
245
F
246
V
247
V
248
A
249
S
250
S
251
S
252
Y
253
N
264
R
265
L
266
Q
267
E
268
A
269
L
270
N
271
L
272
F
273
K
274
S
275
I
276
W
277
N
278
N
279
R
280
W
281
L
282
R
283
D
284
I
285
S
286
V
287
I
288
L
289
F
290
L
291
N
292
K
293
Q
294
D
295
L
296
L
297
A
298
E
299
K
300
V
301
L
302
A
303
G
304
K
305
S
306
K
307
I
308
E
309
D
310
Y
311
F
312
P
313
E
314
F
315
A
316
R
317
Y
318
T
319
T
320
P
321
E
322
D
323
A
324
T
325
P
326
E
327
P
328
G
329
E
330
D
331
P
332
R
333
V
334
T
335
R
336
A
337
K
338
Y
339
F
340
I
341
R
342
D
343
E
344
F
345
L
346
R
347
I
348
S
349
T
350
A
351
S
352
G
353
D
354
G
355
R
356
H
357
Y
358
C
359
Y
360
P
361
H
362
F
363
T
364
C
365
A
366
V
367
D
368
T
369
E
370
N
371
I
372
R
373
R
374
V
375
F
376
N
377
D
378
C
379
R
380
D
381
I
382
I
383
Q
384
R
385
M
386
H
387
L
388
R
389
Q
390
Y
391
E
392
L
393
L
394
G(s) beta-1
Q
1
S
2
E
3
L
4
D
5
Q
6
L
7
R
8
Q
9
E
10
A
11
E
12
Q
13
L
14
K
15
N
16
Q
17
I
18
R
19
D
20
A
21
R
22
K
23
A
24
C
25
A
26
D
27
A
28
T
29
L
30
S
31
Q
32
I
33
T
34
N
35
N
36
I
37
D
38
P
39
V
40
G
41
R
42
I
43
Q
44
M
45
R
46
T
47
R
48
R
49
T
50
L
51
R
52
G
53
H
54
L
55
A
56
K
57
I
58
Y
59
A
60
M
61
H
62
W
63
G
64
T
65
D
66
S
67
R
68
L
69
L
70
V
71
S
72
A
73
S
74
Q
75
D
76
G
77
K
78
L
79
I
80
I
81
W
82
D
83
S
84
Y
85
T
86
T
87
N
88
K
89
V
90
H
91
A
92
I
93
P
94
L
95
R
96
S
97
S
98
W
99
V
100
M
101
T
102
C
103
A
104
Y
105
A
106
P
107
S
108
G
109
N
110
Y
111
V
112
A
113
C
114
G
115
G
116
L
117
D
118
N
119
I
120
C
121
S
122
I
123
Y
124
N
125
L
126
K
127
T
128
R
129
E
130
G
131
N
132
V
133
R
134
V
135
S
136
R
137
E
138
L
139
A
140
G
141
H
142
T
143
G
144
Y
145
L
146
S
147
C
148
C
149
R
150
F
151
L
152
D
153
D
154
N
155
Q
156
I
157
V
158
T
159
S
160
S
161
G
162
D
163
T
164
T
165
C
166
A
167
L
168
W
169
D
170
I
171
E
172
T
173
G
174
Q
175
Q
176
T
177
T
178
T
179
F
180
T
181
G
182
H
183
T
184
G
185
D
186
V
187
M
188
S
189
L
190
S
191
L
192
A
193
P
194
D
195
T
196
R
197
L
198
F
199
V
200
S
201
G
202
A
203
C
204
D
205
A
206
S
207
A
208
K
209
L
210
W
211
D
212
V
213
R
214
E
215
G
216
M
217
C
218
R
219
Q
220
T
221
F
222
T
223
G
224
H
225
E
226
S
227
D
228
I
229
N
230
A
231
I
232
C
233
F
234
F
235
P
236
N
237
G
238
N
239
A
240
F
241
A
242
T
243
G
244
S
245
D
246
D
247
A
248
T
249
C
250
R
251
L
252
F
253
D
254
L
255
R
256
A
257
D
258
Q
259
E
260
L
261
M
262
T
263
Y
264
S
265
H
266
D
267
N
268
I
269
I
270
C
271
G
272
I
273
T
274
S
275
V
276
S
277
F
278
S
279
K
280
S
281
G
282
R
283
L
284
L
285
L
286
A
287
G
288
Y
289
D
290
D
291
F
292
N
293
C
294
N
295
V
296
W
297
D
298
A
299
L
300
K
301
A
302
D
303
R
304
A
305
G
306
V
307
L
308
A
309
G
310
H
311
D
312
N
313
R
314
V
315
S
316
C
317
L
318
G
319
V
320
T
321
D
322
D
323
G
324
M
325
A
326
V
327
A
328
T
329
G
330
S
331
W
332
D
333
S
334
F
335
L
336
K
337
I
338
W
339
N
340
G(s) gamma-2
N
5
T
6
A
7
S
8
I
9
A
10
Q
11
A
12
R
13
K
14
L
15
V
16
E
17
Q
18
L
19
K
20
M
21
E
22
A
23
N
24
I
25
D
26
R
27
I
28
K
29
V
30
S
31
K
32
A
33
A
34
A
35
D
36
L
37
M
38
A
39
Y
40
C
41
E
42
A
43
H
44
A
45
K
46
E
47
D
48
P
49
L
50
L
51
T
52
P
53
V
54
P
55
A
56
S
57
E
58
N
59
P
60
F
61
R
62
G-protein coupled bile acid receptor 1
L
20
S
21
L
22
A
23
L
24
A
25
S
26
L
27
I
28
I
29
T
30
A
31
N
32
L
33
L
34
L
35
A
36
L
37
G
38
I
39
A
40
W
41
D
42
R
43
R
44
L
45
R
46
S
47
P
48
P
49
A
50
G
51
C
52
F
53
F
54
L
55
S
56
L
57
L
58
L
59
A
60
G
61
L
62
L
63
T
64
G
65
L
66
A
67
L
68
P
69
T
70
L
71
P
72
G
73
L
74
W
75
N
76
Q
77
S
78
R
79
R
80
G
81
Y
82
W
83
S
84
C
85
L
86
L
87
V
88
Y
89
L
90
A
91
P
92
N
93
F
94
S
95
F
96
L
97
S
98
L
99
L
100
A
101
N
102
L
103
L
104
L
105
V
106
H
107
G
108
E
109
R
110
Y
111
M
112
A
113
V
114
L
115
R
116
P
117
L
118
Q
119
P
120
P
121
G
122
S
123
I
124
R
125
L
126
A
127
L
128
L
129
L
130
T
131
W
132
A
133
G
134
P
135
L
136
L
137
F
138
A
139
S
140
L
141
P
142
A
143
L
144
G
145
W
146
N
147
H
148
W
149
T
150
P
151
G
152
A
153
N
154
C
155
S
156
S
157
Q
158
A
159
I
160
F
161
P
162
A
163
P
164
Y
165
L
166
Y
167
L
168
E
169
V
170
Y
171
G
172
L
173
L
174
L
175
P
176
A
177
V
178
G
179
A
180
A
181
A
182
F
183
L
184
S
185
V
186
R
187
V
188
L
189
A
190
T
191
A
192
H
193
R
194
Q
195
L
196
Q
197
D
198
I
199
C
200
R
201
L
202
E
203
R
204
A
205
V
206
C
207
R
208
D
209
E
210
P
211
S
212
A
213