Project name: TUBB6 [mutate: EK410A]

Status: done

Started: 2025-04-01 06:30:29
Chain sequence(s) A: MREIVHIQAGQCGNQIGTKFWEVISDEHGIDPAGGYVGDSALQLERINVYYNESSSQKYVPRAALVDLEPGTMDSVRSGPFGQLFRPDNFIFGQTGAGNNWAKGHYTEGAELVDAVLDVVRKECEHCDCLQGFQLTHSLGGGTGSGMGTLLISKIREEFPDRIMNTFSVMPSPKVSDTVVEPYNATLSVHQLVENTDETYCIDNEALYDICFRTLKLTTPTYGDLNHLVSATMSGVTTSLRFPGQLNADLRKLAVNMVPFPRLHFFMPGFAPLTSRGSQQYRALTVPELTQQMFDARNMMAACDPRHGRYLTVATVFRGPMSMKEVDEQMLAIQSKNSSYFVEWIPNNVKVAVCDIPPRGLKMASTFIGNSTAIQELFKRISEQFSAMFRRKAFLHWFTGEGMDEMEFTEAESNMNDLVSEYQQYQDATANDGEEAFEDEEEEIDG
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations No
alphaCutter usage No
Dynamic mode Yes
Automated mutations No
Mutated residues EK410A
Energy difference between WT (input) and mutated protein (by FoldX) 0.0368619 kcal/mol
Downloads Download all the data
Simulation log
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       FoldX:    Building mutant model                                                       (00:08:38)
[INFO]       CABS:     Running CABS flex simulation                                                (00:09:54)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (01:56:46)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (01:56:50)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (01:56:53)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (01:56:57)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (01:57:01)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (01:57:04)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (01:57:08)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (01:57:12)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (01:57:16)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (01:57:20)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (01:57:23)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (01:57:27)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (01:57:31)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (01:57:42)
[INFO]       Main:     Simulation completed successfully.                                          (01:57:45)
Show buried residues

Minimal score value
-4.5254
Maximal score value
1.9858
Average score
-0.6265
Total score value
-279.4046

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan4D score mutation
1 M A 0.5199
2 R A -0.2982
3 E A 0.0000
4 I A 0.0000
5 V A 0.0000
6 H A 0.0000
7 I A 0.0000
8 Q A 0.0000
9 A A 0.0000
10 G A 0.0000
11 Q A -0.8584
12 C A -0.3429
13 G A 0.0000
14 N A 0.0000
15 Q A -0.7704
16 I A 0.0000
17 G A 0.0000
18 T A -0.9046
19 K A -1.3178
20 F A 0.0000
21 W A 0.0000
22 E A -2.7621
23 V A 0.0000
24 I A 0.0000
25 S A 0.0000
26 D A -3.1029
27 E A -1.6704
28 H A 0.0000
29 G A -1.5524
30 I A 0.0000
31 D A -2.8192
32 P A -1.9538
33 A A -0.7899
34 G A -1.1572
35 G A -1.2879
36 Y A 0.0000
37 V A -0.5002
38 G A 0.0000
39 D A -1.9127
40 S A -0.8816
41 A A -0.0027
42 L A 1.0344
43 Q A 0.0000
44 L A 0.0000
45 E A -1.6173
46 R A 0.0000
47 I A 0.0000
48 N A 0.0000
49 V A 0.0000
50 Y A 0.0000
51 Y A 0.0000
52 N A 0.0000
53 E A -1.6124
54 S A -1.3570
55 S A -1.0830
56 S A -1.0958
57 Q A -2.0951
58 K A -2.2077
59 Y A -0.8747
60 V A 0.0000
61 P A 0.0000
62 R A 0.0000
63 A A 0.0000
64 A A 0.0000
65 L A 0.0000
66 V A 0.0000
67 D A 0.0000
68 L A 0.0000
69 E A -1.3310
70 P A 0.0000
71 G A -1.3273
72 T A -1.0862
73 M A 0.0000
74 D A -1.8208
75 S A -1.5551
76 V A -1.5057
77 R A -2.1629
78 S A -1.5525
79 G A -1.5054
80 P A -1.1273
81 F A 0.0000
82 G A 0.0000
83 Q A 0.0000
84 L A 0.3553
85 F A 0.8682
86 R A 0.0000
87 P A -0.8437
88 D A -1.9551
89 N A 0.0000
90 F A 0.0323
91 I A 0.0000
92 F A 1.2888
93 G A -0.3656
94 Q A -1.4270
95 T A -1.0628
96 G A -1.4433
97 A A -1.2552
98 G A -1.0841
99 N A -1.0951
100 N A -0.7793
101 W A 0.0000
102 A A 0.0000
103 K A -1.3087
104 G A 0.0000
105 H A -0.1389
106 Y A 0.1015
107 T A -0.6814
108 E A -1.6262
109 G A 0.0000
110 A A -1.4829
111 E A -2.5630
112 L A -1.4078
113 V A 0.0000
114 D A -2.6964
115 A A -1.7221
116 V A 0.0000
117 L A -2.1108
118 D A -2.7710
119 V A 0.0000
120 V A 0.0000
121 R A -3.1311
122 K A -2.8015
123 E A 0.0000
124 C A -2.0094
125 E A -2.8531
126 H A -2.0507
127 C A -1.3579
128 D A -1.6309
129 C A -0.7675
130 L A 0.0000
131 Q A -1.2150
132 G A 0.0000
133 F A 0.0000
134 Q A 0.0000
135 L A 0.0000
136 T A 0.0000
137 H A 0.0000
138 S A 0.0000
139 L A 0.0000
140 G A -0.4017
141 G A -0.7886
142 G A 0.0000
143 T A -0.7012
144 G A 0.0000
145 S A 0.0000
146 G A 0.0000
147 M A 0.0000
148 G A 0.0000
149 T A 0.0000
150 L A 0.0000
151 L A 0.0000
152 I A 0.0000
153 S A -1.6789
154 K A -2.3525
155 I A 0.0000
156 R A -3.6559
157 E A -3.6818
158 E A -3.0526
159 F A -2.4062
160 P A -2.1661
161 D A -2.7023
162 R A -1.9467
163 I A -1.2474
164 M A 0.0000
165 N A -0.3846
166 T A 0.0000
167 F A 0.0000
168 S A 0.0000
169 V A 0.0000
170 M A 0.0000
171 P A 0.0000
172 S A 0.0000
173 P A 0.0000
174 K A -1.6782
175 V A -0.3008
176 S A -1.0036
177 D A -2.0674
178 T A -0.6624
179 V A 0.4779
180 V A 0.6232
181 E A -0.5901
182 P A 0.0000
183 Y A 0.0000
184 N A 0.0000
185 A A 0.0000
186 T A 0.0000
187 L A 0.0000
188 S A 0.0000
189 V A 0.0000
190 H A 0.0000
191 Q A 0.0000
192 L A 0.0000
193 V A 0.0000
194 E A -1.7769
195 N A 0.0000
196 T A -1.0381
197 D A -0.6202
198 E A 0.0000
199 T A 0.0000
200 Y A 0.0000
201 C A 0.0000
202 I A 0.0000
203 D A 0.0000
204 N A -0.3945
205 E A -0.6462
206 A A -0.2483
207 L A 0.0000
208 Y A 0.8807
209 D A -0.2318
210 I A -0.1327
211 C A 0.0000
212 F A 1.9406
213 R A -0.2637
214 T A 0.2949
215 L A 1.8303
216 K A 0.9634
217 L A 1.9858
218 T A 0.5451
219 T A 0.3415
220 P A 0.8967
221 T A 1.2229
222 Y A 1.1055
223 G A 0.1912
224 D A 0.0000
225 L A 0.0000
226 N A 0.0000
227 H A -0.6545
228 L A 0.0000
229 V A 0.0000
230 S A 0.0000
231 A A 0.0000
232 T A 0.0000
233 M A 0.0000
234 S A 0.0000
235 G A 0.0000
236 V A 0.3221
237 T A 0.0000
238 T A 0.0000
239 S A 0.0000
240 L A 0.0000
241 R A 0.0000
242 F A 0.0000
243 P A -0.9722
244 G A -1.2125
245 Q A -1.1013
246 L A -0.4582
247 N A -1.0877
248 A A -0.8668
249 D A 0.0000
250 L A 0.0000
251 R A -2.0687
252 K A -1.3649
253 L A 0.0000
254 A A -0.3314
255 V A 0.6147
256 N A -0.8411
257 M A 0.0000
258 V A 0.4364
259 P A 0.2284
260 F A 0.0000
261 P A 0.0000
262 R A 0.0000
263 L A 0.0000
264 H A 0.0000
265 F A 0.0000
266 F A 0.0000
267 M A 0.0000
268 P A 0.0000
269 G A 0.0000
270 F A 0.0000
271 A A 0.0000
272 P A 0.0000
273 L A 0.0000
274 T A -1.1906
275 S A -1.2282
276 R A -2.1996
277 G A -1.3676
278 S A -0.8333
279 Q A 0.0000
280 Q A -0.7275
281 Y A 0.6834
282 R A 0.3099
283 A A 1.2389
284 L A 1.7980
285 T A 0.6879
286 V A 0.0000
287 P A -0.4881
288 E A -0.4869
289 L A 0.0000
290 T A 0.0000
291 Q A -0.9016
292 Q A -0.9363
293 M A 0.0000
294 F A 0.0000
295 D A -1.1300
296 A A -1.4054
297 R A -2.0106
298 N A 0.0000
299 M A -0.6070
300 M A 0.0000
301 A A 0.0000
302 A A -0.4886
303 C A 0.0000
304 D A -1.3736
305 P A 0.0000
306 R A -2.0424
307 H A -1.6910
308 G A -1.1363
309 R A 0.0000
310 Y A 0.0000
311 L A 0.0000
312 T A 0.0000
313 V A 0.0000
314 A A -0.5443
315 T A 0.0000
316 V A 0.1553
317 F A 0.0000
318 R A 0.0000
319 G A 0.0000
320 P A 0.1184
321 M A 0.1561
322 S A -0.5325
323 M A -0.5633
324 K A -2.5931
325 E A -2.4223
326 V A 0.0000
327 D A -2.6326
328 E A -2.7654
329 Q A -1.9783
330 M A 0.0000
331 L A -0.7224
332 A A -0.9149
333 I A -0.9489
334 Q A 0.0000
335 S A -0.6921
336 K A -1.7117
337 N A -1.0937
338 S A -0.6098
339 S A -0.4625
340 Y A 0.3429
341 F A -0.0689
342 V A 0.0000
343 E A -1.7459
344 W A 0.0000
345 I A 0.2827
346 P A -0.3500
347 N A -1.6098
348 N A -1.2895
349 V A -0.7100
350 K A -1.6814
351 V A -0.4179
352 A A -0.1072
353 V A 0.2725
354 C A 0.0000
355 D A -1.8027
356 I A 0.0000
357 P A -0.5396
358 P A -0.7692
359 R A -1.2112
360 G A -0.1189
361 L A 1.2771
362 K A -0.0112
363 M A 0.3588
364 A A 0.0000
365 S A 0.0000
366 T A 0.0000
367 F A 0.0000
368 I A 0.0000
369 G A 0.0000
370 N A 0.0000
371 S A 0.0000
372 T A 0.0000
373 A A 0.0000
374 I A 0.0000
375 Q A 0.0000
376 E A -1.7055
377 L A 0.0000
378 F A 0.0000
379 K A -2.2927
380 R A -2.1182
381 I A 0.0000
382 S A 0.0000
383 E A -2.0708
384 Q A -1.3807
385 F A 0.0000
386 S A -1.0589
387 A A -1.1031
388 M A 0.0000
389 F A -0.2718
390 R A -2.0706
391 R A -2.4159
392 K A -1.9504
393 A A -0.8047
394 F A 0.5496
395 L A -0.5560
396 H A -1.1645
397 W A 0.2435
398 F A 0.0000
399 T A -1.6016
400 G A -1.7712
401 E A -1.9324
402 G A -1.6591
403 M A 0.0000
404 D A -2.4834
405 E A -2.1353
406 M A -0.7164
407 E A -1.2958
408 F A 0.0000
409 T A -0.8643
410 K A -1.5461 mutated: EK410A
411 A A 0.0000
412 E A -1.1758
413 S A -1.2622
414 N A -1.4495
415 M A 0.0000
416 N A -1.4651
417 D A -1.2062
418 L A 0.0000
419 V A -1.0906
420 S A -0.9948
421 E A 0.0000
422 Y A 0.0000
423 Q A -2.1442
424 Q A -2.1506
425 Y A 0.0000
426 Q A -2.2518
427 D A -2.7929
428 A A -1.9885
429 T A -1.6814
430 A A -1.7389
431 N A -2.2142
432 D A -2.5029
433 G A 0.0000
434 E A -2.2550
435 E A -3.1110
436 A A 0.0000
437 F A -2.2381
438 E A -3.5200
439 D A -3.3845
440 E A -3.3447
441 E A -4.5254
442 E A -4.4441
443 E A -3.7389
444 I A 0.0000
445 D A -3.5637
446 G A -2.6904
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CABS-flex predictions of flexibility of input structure

In dynamic mode, A4D 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 A4D scores are provided below in the table.
The right panel presents comparison of the most aggregation prone model (with the highest A4D score, -0.6265 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 A4D Score
model_0 -0.6265 View CSV PDB
model_7 -0.6531 View CSV PDB
model_2 -0.6544 View CSV PDB
model_8 -0.6651 View CSV PDB
CABS_average -0.7014 View CSV PDB
model_11 -0.7034 View CSV PDB
model_6 -0.7062 View CSV PDB
model_4 -0.7156 View CSV PDB
model_9 -0.7201 View CSV PDB
model_1 -0.7249 View CSV PDB
model_3 -0.7327 View CSV PDB
model_10 -0.7488 View CSV PDB
model_5 -0.7666 View CSV PDB
input -0.7992 View CSV PDB