Project name: TaBGL_dyn2 [mutate: VI155A, IK111A, IE311A]

Status: done

Started: 2023-09-26 17:40:56
Settings
Chain sequence(s) A: MANFPKGFLFGTATSSYQIEGAVNEDGRTPSIWDTFSKTSGMTYNGDTGDIACDHYHRYKEDVVILKEIGVKAYRFSIAWPRIFPEKGNFNPKGIDFYKRLVEELLKNDIIPVATIYHWDLPQWAGDLGGWLNRDLIYWYSEYSQKLFKEIGNVVPMWITHNEPWCASILSYGIGEHAPGHKDYREALIAAHHILLSHGEAVKIFRDMNIKESQIGITLNLTPAYPASERDVDRLAAQYADGFSNRWFLDPIFKGNYPEDMIELYKEEIGKFDFIKSEDLGIISQPIDFLGINFYSRSIVKYSEKSMLKWIGVEGPGAKTDMGWEIRPESLYDLLKRLDKEYTRIPIYITENGAAFKDIITEDGKVHDQERIEYIKEHLKYANKFIKEGGNLKGYFLWSFLDNFEWAFGYSKRFGIVYVDYKTQKRILKDSALWYKEVINRASIVF
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode Yes
Automated mutations No
Mutated residues VI155A,IK111A,IE311A
Energy difference between WT (input) and mutated protein (by FoldX) -2.93423 kcal/mol
Downloads Download all the data
Simulation log
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:10:49)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:11:19)
[INFO]       CABS:     Running CABS flex simulation                                                (00:15:51)
[INFO]       Analysis: Starting Aggrescan3D on model_6.pdb                                         (01:23:29)
[INFO]       Analysis: Starting Aggrescan3D on model_8.pdb                                         (01:23:32)
[INFO]       Analysis: Starting Aggrescan3D on model_2.pdb                                         (01:23:34)
[INFO]       Analysis: Starting Aggrescan3D on model_1.pdb                                         (01:23:37)
[INFO]       Analysis: Starting Aggrescan3D on model_11.pdb                                        (01:23:40)
[INFO]       Analysis: Starting Aggrescan3D on model_9.pdb                                         (01:23:43)
[INFO]       Analysis: Starting Aggrescan3D on model_0.pdb                                         (01:23:46)
[INFO]       Analysis: Starting Aggrescan3D on model_5.pdb                                         (01:23:49)
[INFO]       Analysis: Starting Aggrescan3D on model_10.pdb                                        (01:23:51)
[INFO]       Analysis: Starting Aggrescan3D on model_4.pdb                                         (01:23:54)
[INFO]       Analysis: Starting Aggrescan3D on model_3.pdb                                         (01:23:57)
[INFO]       Analysis: Starting Aggrescan3D on model_7.pdb                                         (01:24:00)
[INFO]       Analysis: Starting Aggrescan3D on input.pdb                                           (01:24:03)
[WARNING]    CABS:     Pymol failed to launch (most likely not present on the system).Couldn't     
                       create a superimposed picture of CABS input and output                      (01:24:07)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (01:24:07)
[CRITICAL]   pyMol:    Pymol encountered an error: /bin/sh: pymol: command not found Movie         
                       creation failed.                                                            (01:24:07)
[INFO]       Main:     Simulation completed successfully.                                          (01:24:10)
Show buried residues

Minimal score value
-3.6751
Maximal score value
2.916
Average score
-0.7514
Total score value
-335.1383

The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan3D score mutation
residue index residue name chain Aggrescan3D score
mutation
1 M A -0.4824
2 A A -0.6348
3 N A -0.6186
4 F A 0.0000
5 P A -0.4443
6 K A 0.0000
7 G A 0.6656
8 F A 1.3549
9 L A 1.0795
10 F A 0.0000
11 G A 0.0000
12 T A 0.0000
13 A A 0.0000
14 T A 0.0000
15 S A 0.0000
16 S A 0.0000
17 Y A 0.0000
18 Q A 0.0000
19 I A 0.0000
20 E A 0.0000
21 G A 0.0000
22 A A 0.0000
23 V A 0.0000
24 N A -2.6583
25 E A -3.0643
26 D A -2.1272
27 G A -1.7082
28 R A 0.0000
29 T A -0.5443
30 P A -0.7668
31 S A 0.0000
32 I A -0.3423
33 W A 0.0000
34 D A 0.0000
35 T A -0.9887
36 F A 0.0000
37 S A -1.3660
38 K A -1.8180
39 T A -0.9645
40 S A -0.8693
41 G A -0.3664
42 M A 0.5235
43 T A -0.0972
44 Y A 0.0000
45 N A -1.7923
46 G A -1.8510
47 D A -1.8376
48 T A 0.0000
49 G A -1.9781
50 D A -2.3234
51 I A -1.4561
52 A A -1.5257
53 C A 0.0000
54 D A -2.1630
55 H A 0.0000
56 Y A 0.0000
57 H A -2.2473
58 R A -2.5971
59 Y A 0.0000
60 K A -2.4788
61 E A -1.9481
62 D A 0.0000
63 V A 0.0000
64 V A -0.6931
65 I A 0.0000
66 L A 0.0000
67 K A -1.6609
68 E A -1.0554
69 I A 0.0000
70 G A -1.4491
71 V A 0.0000
72 K A -2.1609
73 A A -1.1147
74 Y A 0.0000
75 R A 0.0000
76 F A 0.0000
77 S A 0.0000
78 I A 0.0000
79 A A 0.0000
80 W A 0.0000
81 P A 0.0000
82 R A 0.0000
83 I A 0.0000
84 F A -0.7485
85 P A -1.1118
86 E A -2.2789
87 K A -2.8708
88 G A -1.9713
89 N A -2.2089
90 F A -2.0571
91 N A -2.5748
92 P A 0.0000
93 K A -2.4120
94 G A 0.0000
95 I A 0.0000
96 D A -2.0047
97 F A -1.0564
98 Y A 0.0000
99 K A -1.9156
100 R A -2.0407
101 L A 0.0000
102 V A 0.0000
103 E A -2.2945
104 E A -2.0394
105 L A 0.0000
106 L A -1.2796
107 K A -1.9500
108 N A -2.2241
109 D A -2.6428
110 I A 0.0000
111 K A -2.2677 mutated: IK111A
112 P A 0.0000
113 V A -0.1884
114 A A 0.0000
115 T A 0.0000
116 I A 0.0000
117 Y A 0.0000
118 H A -0.1418
119 W A 0.0000
120 D A 0.0000
121 L A 0.0000
122 P A 0.0000
123 Q A 0.0000
124 W A -0.3911
125 A A -1.0958
126 G A -1.5195
127 D A -1.9977
128 L A 0.0000
129 G A -1.2940
130 G A -1.2344
131 W A 0.0000
132 L A -0.7958
133 N A -1.8564
134 R A -2.3991
135 D A -2.0139
136 L A 0.0000
137 I A 0.0000
138 Y A -0.1430
139 W A -0.3041
140 Y A 0.0000
141 S A -0.9938
142 E A -1.5724
143 Y A 0.0000
144 S A 0.0000
145 Q A -1.4817
146 K A -1.9310
147 L A 0.0000
148 F A -1.1925
149 K A -1.9434
150 E A -1.7403
151 I A -0.8878
152 G A -1.2533
153 N A -1.7024
154 V A 0.0000
155 I A 0.0000 mutated: VI155A
156 P A -0.5512
157 M A -0.0867
158 W A 0.0000
159 I A 0.0000
160 T A 0.0000
161 H A 0.0000
162 N A 0.0000
163 E A -0.1000
164 P A 0.0000
165 W A 0.3546
166 C A 0.1978
167 A A 0.0000
168 S A 0.0000
169 I A 0.0000
170 L A 0.0000
171 S A 0.4330
172 Y A 0.0000
173 G A -0.1424
174 I A 1.1054
175 G A -0.1528
176 E A -1.2402
177 H A -0.5628
178 A A -0.9903
179 P A -1.0598
180 G A -1.5223
181 H A -1.5970
182 K A -1.5608
183 D A -1.3482
184 Y A -0.4588
185 R A -1.3731
186 E A 0.0000
187 A A 0.0000
188 L A 0.0000
189 I A 0.0000
190 A A 0.0000
191 A A 0.0000
192 H A 0.0000
193 H A 0.0000
194 I A 0.0000
195 L A 0.0000
196 L A -0.4864
197 S A 0.0000
198 H A 0.0000
199 G A -1.0001
200 E A -1.4837
201 A A 0.0000
202 V A 0.0000
203 K A -2.4741
204 I A -1.5209
205 F A 0.0000
206 R A -2.4366
207 D A -2.7073
208 M A -1.9434
209 N A -1.9325
210 I A -1.4769
211 K A -2.2558
212 E A 0.0000
213 S A -1.4656
214 Q A -1.4121
215 I A 0.0000
216 G A 0.0000
217 I A 0.0000
218 T A 0.0000
219 L A 0.0000
220 N A 0.0000
221 L A 0.0000
222 T A 0.0000
223 P A -0.1635
224 A A 0.0000
225 Y A 0.5622
226 P A -0.6489
227 A A -0.5387
228 S A -1.8100
229 E A -3.4369
230 R A -3.6751
231 D A -2.9787
232 V A -1.2093
233 D A 0.0000
234 R A -2.4556
235 L A -0.0900
236 A A 0.0000
237 A A 0.0000
238 Q A -1.0607
239 Y A 0.0000
240 A A 0.0000
241 D A -0.4010
242 G A -0.6567
243 F A 0.0729
244 S A -0.2155
245 N A -0.3827
246 R A -1.0068
247 W A 0.0000
248 F A 0.0000
249 L A 0.0000
250 D A -1.2044
251 P A 0.0000
252 I A 0.0000
253 F A 0.0000
254 K A -2.2346
255 G A -1.5839
256 N A -1.9606
257 Y A 0.0000
258 P A -1.8720
259 E A -2.5451
260 D A -1.8226
261 M A 0.0000
262 I A -1.9714
263 E A -2.9105
264 L A -1.7696
265 Y A 0.0000
266 K A -2.6843
267 E A -2.8356
268 E A -2.0205
269 I A 0.0000
270 G A -2.3713
271 K A -3.1086
272 F A -2.0987
273 D A -2.5389
274 F A -1.7497
275 I A 0.0000
276 K A -3.0960
277 S A -2.5250
278 E A -3.1091
279 D A -3.1284
280 L A -2.0473
281 G A -1.7835
282 I A 0.0000
283 I A 0.0000
284 S A -1.2156
285 Q A -1.4887
286 P A -1.3217
287 I A 0.0000
288 D A -1.0563
289 F A -0.6098
290 L A 0.0000
291 G A 0.0000
292 I A 0.0000
293 N A 0.0000
294 F A 0.0000
295 Y A -0.3616
296 S A 0.0000
297 R A -0.6195
298 S A 0.0705
299 I A 0.6495
300 V A 0.0000
301 K A -0.8476
302 Y A -0.1541
303 S A -1.1673
304 E A -2.3655
305 K A -2.4469
306 S A -1.8073
307 M A 0.0000
308 L A -0.7231
309 K A -0.8382
310 W A -0.2417
311 E A -0.8218 mutated: IE311A
312 G A -0.0373
313 V A 1.0152
314 E A -0.1971
315 G A -0.6809
316 P A -1.0671
317 G A -1.4686
318 A A -1.6705
319 K A -2.3246
320 T A -1.8031
321 D A -1.5720
322 M A -0.6569
323 G A -0.2926
324 W A -0.3015
325 E A -0.9706
326 I A 0.0000
327 R A -1.8374
328 P A -1.1356
329 E A -1.4764
330 S A 0.0000
331 L A 0.0000
332 Y A -0.8297
333 D A -1.3926
334 L A 0.0000
335 L A 0.0000
336 K A -3.0141
337 R A -2.9971
338 L A 0.0000
339 D A -2.9309
340 K A -3.2685
341 E A -2.8309
342 Y A -1.7784
343 T A -1.5186
344 R A -2.0725
345 I A 0.0000
346 P A -0.9381
347 I A 0.0000
348 Y A 0.0000
349 I A 0.0000
350 T A 0.0000
351 E A 0.0000
352 N A 0.0000
353 G A 0.0000
354 A A 0.0000
355 A A 0.0000
356 F A 0.0000
357 K A -1.6597
358 D A 0.0000
359 I A 0.0000
360 I A 0.0000
361 T A -1.7889
362 E A -2.2483
363 D A -2.7077
364 G A -2.1099
365 K A -1.6016
366 V A -1.0107
367 H A -1.1755
368 D A 0.0000
369 Q A -1.5536
370 E A -2.0509
371 R A 0.0000
372 I A 0.0000
373 E A -2.3239
374 Y A 0.0000
375 I A 0.0000
376 K A -1.5533
377 E A -1.9187
378 H A 0.0000
379 L A 0.0000
380 K A -1.0825
381 Y A -0.1996
382 A A 0.0000
383 N A 0.0000
384 K A -2.6902
385 F A 0.0000
386 I A 0.0000
387 K A -3.6131
388 E A -3.4838
389 G A -2.4441
390 G A -2.3562
391 N A -1.5465
392 L A 0.0000
393 K A -0.2742
394 G A 0.0000
395 Y A 0.0000
396 F A 0.0000
397 L A 0.0000
398 W A 0.0000
399 S A 0.0000
400 F A 0.0000
401 L A 0.0000
402 D A 0.0000
403 N A 0.0000
404 F A 0.0000
405 E A -0.0678
406 W A 0.1566
407 A A 0.0000
408 F A 0.1566
409 G A 0.0000
410 Y A 0.0000
411 S A 0.0000
412 K A -1.0855
413 R A 0.0000
414 F A 0.0000
415 G A 0.0000
416 I A 0.0000
417 V A 0.0000
418 Y A -0.0618
419 V A 0.0000
420 D A -2.0889
421 Y A 0.0000
422 K A -2.6977
423 T A -1.9953
424 Q A 0.0000
425 K A -2.2965
426 R A -0.8813
427 I A 0.3770
428 L A 0.7449
429 K A 0.0000
430 D A -0.3367
431 S A 0.0000
432 A A 0.0000
433 L A -0.0292
434 W A -0.4250
435 Y A 0.0000
436 K A -2.1340
437 E A -2.3185
438 V A -1.3537
439 I A 0.0000
440 N A -1.8476
441 R A -1.0715
442 A A 0.0000
443 S A 1.5011
444 I A 2.5324
445 V A 2.9160
446 F A 2.8876
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CABS-flex predictions of flexibility of input structure

In dynamic mode, A3D analysis is performed on the set of models reflecting fluctuations of the input structure (predicted by CABS-flex method, models are numbered from 0 to 11) and the input model. Their A3D scores are provided below in the table.
The right panel presents comparison of the most aggregation prone model (with the highest A3D score, -0.7514 in this case) with the input model (the most aggregation prone model in blue, input in red) and RMSF plot which shows the extent of residue fluctuations in Angstroms (predicted by CABS-flex).

Model
Average A3D Score
model_4 -0.7514 View CSV PDB
model_11 -0.756 View CSV PDB
model_1 -0.7594 View CSV PDB
model_3 -0.7711 View CSV PDB
model_9 -0.7858 View CSV PDB
model_2 -0.8009 View CSV PDB
model_5 -0.8133 View CSV PDB
model_10 -0.8141 View CSV PDB
model_6 -0.8144 View CSV PDB
model_8 -0.8159 View CSV PDB
input -0.8198 View CSV PDB
model_7 -0.8288 View CSV PDB
model_0 -0.8579 View CSV PDB
 

Laboratory of Theory of Biopolymers 2018