Project name: FUT1

Status: done

Started: 2025-02-24 22:56:19
Settings
Chain sequence(s) A: MWLRSHRQLCLAFLLVCVLSVIFFLHIHQDSFPHGLGLSILCPDRRLVTPPVAIFCLPGTAMGPNASSSCPQHPASLSGTWTVYPNGRFGNQMGQYATLLALAQLNGRRAFILPAMHAALAPVFRITLPVLAPEVDSRTPWRELQLHDWMSEEYADLRDPFLKLSGFPCSWTFFHHLREQIRREFTLHDHLREEAQSVLGQLRLGRTGDRPRTFVGVHVRRGDYLQVMPQRWKGVVGDSAYLRQAMDWFRARHEAPVFVVTSNGMEWCKENIDTSQGDVTFAGDGQEATPWKDFALLTQCNHTIMTIGTFGFWAAYLAGGDTVYLANFTLPDSEFLKIFKPEAAFLPEWVGINADLSPLWTLAKP
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations Yes
Downloads Download all the data
Simulation log 
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:00)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:04:27)
[INFO]       Auto_mut: Residue number 18 from chain A and a score of 5.060 (valine) selected for   
                       automated muatation                                                         (00:04:30)
[INFO]       Auto_mut: Residue number 16 from chain A and a score of 4.899 (valine) selected for   
                       automated muatation                                                         (00:04:30)
[INFO]       Auto_mut: Residue number 15 from chain A and a score of 4.891 (leucine) selected for  
                       automated muatation                                                         (00:04:30)
[INFO]       Auto_mut: Residue number 21 from chain A and a score of 4.725 (valine) selected for   
                       automated muatation                                                         (00:04:30)
[INFO]       Auto_mut: Residue number 19 from chain A and a score of 4.665 (leucine) selected for  
                       automated muatation                                                         (00:04:30)
[INFO]       Auto_mut: Residue number 22 from chain A and a score of 4.538 (isoleucine) selected   
                       for automated muatation                                                     (00:04:30)
[INFO]       Auto_mut: Mutating residue number 18 from chain A (valine) into glutamic acid         (00:04:30)
[INFO]       Auto_mut: Mutating residue number 18 from chain A (valine) into aspartic acid         (00:04:30)
[INFO]       Auto_mut: Mutating residue number 16 from chain A (valine) into glutamic acid         (00:04:30)
[INFO]       Auto_mut: Mutating residue number 16 from chain A (valine) into lysine                (00:06:54)
[INFO]       Auto_mut: Mutating residue number 18 from chain A (valine) into lysine                (00:06:54)
[INFO]       Auto_mut: Mutating residue number 18 from chain A (valine) into arginine              (00:07:06)
[INFO]       Auto_mut: Mutating residue number 16 from chain A (valine) into aspartic acid         (00:09:34)
[INFO]       Auto_mut: Mutating residue number 15 from chain A (leucine) into glutamic acid        (00:09:35)
[INFO]       Auto_mut: Mutating residue number 15 from chain A (leucine) into aspartic acid        (00:09:48)
[INFO]       Auto_mut: Mutating residue number 15 from chain A (leucine) into lysine               (00:12:00)
[INFO]       Auto_mut: Mutating residue number 16 from chain A (valine) into arginine              (00:12:07)
[INFO]       Auto_mut: Mutating residue number 15 from chain A (leucine) into arginine             (00:12:27)
[INFO]       Auto_mut: Mutating residue number 21 from chain A (valine) into glutamic acid         (00:14:43)
[INFO]       Auto_mut: Mutating residue number 21 from chain A (valine) into aspartic acid         (00:14:45)
[INFO]       Auto_mut: Mutating residue number 19 from chain A (leucine) into glutamic acid        (00:15:08)
[INFO]       Auto_mut: Mutating residue number 21 from chain A (valine) into lysine                (00:17:08)
[INFO]       Auto_mut: Mutating residue number 21 from chain A (valine) into arginine              (00:17:19)
[INFO]       Auto_mut: Mutating residue number 19 from chain A (leucine) into lysine               (00:17:38)
[INFO]       Auto_mut: Mutating residue number 19 from chain A (leucine) into aspartic acid        (00:20:00)
[INFO]       Auto_mut: Mutating residue number 22 from chain A (isoleucine) into glutamic acid     (00:20:02)
[INFO]       Auto_mut: Mutating residue number 22 from chain A (isoleucine) into aspartic acid     (00:20:13)
[INFO]       Auto_mut: Mutating residue number 22 from chain A (isoleucine) into lysine            (00:22:28)
[INFO]       Auto_mut: Mutating residue number 19 from chain A (leucine) into arginine             (00:22:41)
[INFO]       Auto_mut: Mutating residue number 22 from chain A (isoleucine) into arginine          (00:22:49)
[INFO]       Auto_mut: Effect of mutation residue number 18 from chain A (valine) into glutamic    
                       acid: Energy difference: -0.5179 kcal/mol, Difference in average score from 
                       the base case: -0.0400                                                      (00:25:30)
[INFO]       Auto_mut: Effect of mutation residue number 18 from chain A (valine) into lysine:     
                       Energy difference: -0.8625 kcal/mol, Difference in average score from the   
                       base case: -0.0484                                                          (00:25:30)
[INFO]       Auto_mut: Effect of mutation residue number 18 from chain A (valine) into aspartic    
                       acid: Energy difference: 0.0079 kcal/mol, Difference in average score from  
                       the base case: -0.0458                                                      (00:25:30)
[INFO]       Auto_mut: Effect of mutation residue number 18 from chain A (valine) into arginine:   
                       Energy difference: -0.7405 kcal/mol, Difference in average score from the   
                       base case: -0.0573                                                          (00:25:30)
[INFO]       Auto_mut: Effect of mutation residue number 16 from chain A (valine) into glutamic    
                       acid: Energy difference: -0.3866 kcal/mol, Difference in average score from 
                       the base case: -0.0429                                                      (00:25:30)
[INFO]       Auto_mut: Effect of mutation residue number 16 from chain A (valine) into lysine:     
                       Energy difference: -0.3716 kcal/mol, Difference in average score from the   
                       base case: -0.0475                                                          (00:25:30)
[INFO]       Auto_mut: Effect of mutation residue number 16 from chain A (valine) into aspartic    
                       acid: Energy difference: -0.0260 kcal/mol, Difference in average score from 
                       the base case: -0.0462                                                      (00:25:30)
[INFO]       Auto_mut: Effect of mutation residue number 16 from chain A (valine) into arginine:   
                       Energy difference: -0.4871 kcal/mol, Difference in average score from the   
                       base case: -0.0556                                                          (00:25:30)
[INFO]       Auto_mut: Effect of mutation residue number 15 from chain A (leucine) into glutamic   
                       acid: Energy difference: 0.2404 kcal/mol, Difference in average score from  
                       the base case: -0.0380                                                      (00:25:30)
[INFO]       Auto_mut: Effect of mutation residue number 15 from chain A (leucine) into lysine:    
                       Energy difference: 0.0860 kcal/mol, Difference in average score from the    
                       base case: -0.0439                                                          (00:25:30)
[INFO]       Auto_mut: Effect of mutation residue number 15 from chain A (leucine) into aspartic   
                       acid: Energy difference: 0.5896 kcal/mol, Difference in average score from  
                       the base case: -0.0428                                                      (00:25:30)
[INFO]       Auto_mut: Effect of mutation residue number 15 from chain A (leucine) into arginine:  
                       Energy difference: 0.0425 kcal/mol, Difference in average score from the    
                       base case: -0.0556                                                          (00:25:30)
[INFO]       Auto_mut: Effect of mutation residue number 21 from chain A (valine) into glutamic    
                       acid: Energy difference: -0.3359 kcal/mol, Difference in average score from 
                       the base case: -0.0421                                                      (00:25:30)
[INFO]       Auto_mut: Effect of mutation residue number 21 from chain A (valine) into lysine:     
                       Energy difference: -0.7269 kcal/mol, Difference in average score from the   
                       base case: -0.0393                                                          (00:25:30)
[INFO]       Auto_mut: Effect of mutation residue number 21 from chain A (valine) into aspartic    
                       acid: Energy difference: 0.2918 kcal/mol, Difference in average score from  
                       the base case: -0.0414                                                      (00:25:30)
[INFO]       Auto_mut: Effect of mutation residue number 21 from chain A (valine) into arginine:   
                       Energy difference: -0.9662 kcal/mol, Difference in average score from the   
                       base case: -0.0561                                                          (00:25:30)
[INFO]       Auto_mut: Effect of mutation residue number 19 from chain A (leucine) into glutamic   
                       acid: Energy difference: 0.7732 kcal/mol, Difference in average score from  
                       the base case: -0.0205                                                      (00:25:30)
[INFO]       Auto_mut: Effect of mutation residue number 19 from chain A (leucine) into lysine:    
                       Energy difference: 0.8280 kcal/mol, Difference in average score from the    
                       base case: -0.0268                                                          (00:25:30)
[INFO]       Auto_mut: Effect of mutation residue number 19 from chain A (leucine) into aspartic   
                       acid: Energy difference: 1.2728 kcal/mol, Difference in average score from  
                       the base case: -0.0368                                                      (00:25:30)
[INFO]       Auto_mut: Effect of mutation residue number 19 from chain A (leucine) into arginine:  
                       Energy difference: 0.9046 kcal/mol, Difference in average score from the    
                       base case: -0.0433                                                          (00:25:30)
[INFO]       Auto_mut: Effect of mutation residue number 22 from chain A (isoleucine) into         
                       glutamic acid: Energy difference: 0.4713 kcal/mol, Difference in average    
                       score from the base case: -0.0353                                           (00:25:30)
[INFO]       Auto_mut: Effect of mutation residue number 22 from chain A (isoleucine) into lysine: 
                       Energy difference: 0.2874 kcal/mol, Difference in average score from the    
                       base case: -0.0258                                                          (00:25:30)
[INFO]       Auto_mut: Effect of mutation residue number 22 from chain A (isoleucine) into         
                       aspartic acid: Energy difference: 0.9213 kcal/mol, Difference in average    
                       score from the base case: -0.0345                                           (00:25:30)
[INFO]       Auto_mut: Effect of mutation residue number 22 from chain A (isoleucine) into         
                       arginine: Energy difference: 0.1807 kcal/mol, Difference in average score   
                       from the base case: -0.0558                                                 (00:25:30)
[INFO]       Main:     Simulation completed successfully.                                          (00:25:36)
Show buried residues
Minimal score value
-4.4055
Maximal score value
5.0604
Average score
-0.5458
Total score value
-199.2091
Download the table (csv)

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 1.8065
2 W A 1.9016
3 L A 1.4213
4 R A -1.2089
5 S A -1.5060
6 H A -1.8865
7 R A -2.1624
8 Q A -1.1720
9 L A 0.5497
10 C A 1.3540
11 L A 2.0945
12 A A 2.8638
13 F A 4.2652
14 L A 4.3359
15 L A 4.8908
16 V A 4.8991
17 C A 4.3888
18 V A 5.0604
19 L A 4.6646
20 S A 3.8102
21 V A 4.7253
22 I A 4.5379
23 F A 4.3569
24 F A 3.8689
25 L A 2.9837
26 H A 1.3568
27 I A 2.4367
28 H A 0.6899
29 Q A -0.7880
30 D A -1.7080
31 S A -0.4314
32 F A 0.8114
33 P A -0.3932
34 H A -0.3836
35 G A 0.1933
36 L A 1.1558
37 G A 1.1867
38 L A 2.6163
39 S A 1.7629
40 I A 2.9081
41 L A 2.6873
42 C A 0.9302
43 P A -0.9603
44 D A -2.7583
45 R A -2.8480
46 R A -2.0838
47 L A 0.4170
48 V A 1.3493
49 T A 0.7481
50 P A -0.1510
51 P A -0.1299
52 V A -0.3676
53 A A -0.4286
54 I A -0.0389
55 F A 0.2250
56 C A 0.3540
57 L A -0.2343
58 P A -0.5476
59 G A -0.4676
60 T A 0.0666
61 A A 0.3432
62 M A 0.5554
63 G A -0.4217
64 P A -0.8464
65 N A -1.3930
66 A A -0.5640
67 S A -0.4696
68 S A -0.3277
69 S A -0.1694
70 C A -0.0264
71 P A -0.8628
72 Q A -1.6515
73 H A -1.6626
74 P A -0.8646
75 A A -0.3454
76 S A -0.4871
77 L A -0.0594
78 S A -0.1994
79 G A -0.5356
80 T A -0.4126
81 W A 0.0000
82 T A 0.0000
83 V A 0.0000
84 Y A -0.0336
85 P A -0.5308
86 N A -1.1379
87 G A -1.3163
88 R A -2.1722
89 F A 0.0000
90 G A 0.0000
91 N A -0.7382
92 Q A -0.6827
93 M A 0.0000
94 G A 0.0000
95 Q A 0.0000
96 Y A 0.0000
97 A A 0.0000
98 T A 0.0000
99 L A 0.0000
100 L A 0.0000
101 A A 0.0000
102 L A 0.0000
103 A A 0.0000
104 Q A -0.9561
105 L A 0.0000
106 N A 0.0000
107 G A -1.0719
108 R A -1.1884
109 R A -1.8325
110 A A 0.0000
111 F A 0.1164
112 I A 0.0000
113 L A 0.3517
114 P A 0.0555
115 A A -0.0333
116 M A 0.0000
117 H A -0.1931
118 A A -0.1002
119 A A -0.3596
120 L A 0.0000
121 A A -0.5014
122 P A -0.4198
123 V A 0.0000
124 F A 0.0000
125 R A -1.6684
126 I A -0.9058
127 T A -0.3428
128 L A 0.0298
129 P A 0.2480
130 V A 0.8133
131 L A 0.0000
132 A A -0.2462
133 P A -1.1613
134 E A -2.1747
135 V A -0.9786
136 D A -1.1476
137 S A -1.6671
138 R A -2.3028
139 T A -1.1948
140 P A -1.0657
141 W A -1.3546
142 R A -2.3608
143 E A -2.6440
144 L A -1.6155
145 Q A -1.4487
146 L A 0.0000
147 H A -0.5232
148 D A -0.4597
149 W A 0.0000
150 M A 0.0000
151 S A 0.0000
152 E A -2.8634
153 E A -3.1136
154 Y A 0.0000
155 A A -1.9801
156 D A -2.9510
157 L A -1.9605
158 R A -2.0922
159 D A 0.0000
160 P A -0.5898
161 F A -0.4578
162 L A 0.0000
163 K A 0.0000
164 L A 0.0000
165 S A -0.6826
166 G A -0.2800
167 F A 0.3534
168 P A 0.0000
169 C A 0.0924
170 S A 0.0000
171 W A 0.0000
172 T A 0.0000
173 F A 0.0000
174 F A 0.0000
175 H A -0.7559
176 H A -0.5216
177 L A 0.0000
178 R A -2.1922
179 E A -3.1811
180 Q A -2.5157
181 I A 0.0000
182 R A -3.1812
183 R A -3.3134
184 E A 0.0000
185 F A 0.0000
186 T A -1.8325
187 L A 0.0000
188 H A -2.3317
189 D A -3.6668
190 H A -3.5512
191 L A 0.0000
192 R A -4.1871
193 E A -4.4055
194 E A -3.7389
195 A A 0.0000
196 Q A -2.4315
197 S A -1.8335
198 V A -0.7907
199 L A 0.0000
200 G A -1.5580
201 Q A -1.8740
202 L A -1.8746
203 R A -3.4829
204 L A -2.6857
205 G A -2.3841
206 R A -2.7414
207 T A -2.2175
208 G A -2.6371
209 D A -3.3882
210 R A -3.7169
211 P A 0.0000
212 R A -3.0283
213 T A 0.0000
214 F A 0.0000
215 V A 0.0000
216 G A 0.0000
217 V A 0.0000
218 H A 0.0000
219 V A 0.0000
220 R A -0.5544
221 R A -0.7381
222 G A -1.3573
223 D A -1.9182
224 Y A -0.9982
225 L A -0.6235
226 Q A -1.8132
227 V A -1.4427
228 M A 0.0000
229 P A -1.3317
230 Q A -2.4241
231 R A -2.8327
232 W A -1.9352
233 K A -2.1180
234 G A 0.0000
235 V A 0.0000
236 V A -0.0878
237 G A 0.0000
238 D A -1.2053
239 S A -1.6196
240 A A -1.3503
241 Y A 0.0000
242 L A 0.0000
243 R A -2.8414
244 Q A -1.8382
245 A A 0.0000
246 M A 0.0000
247 D A -1.6058
248 W A -1.0554
249 F A 0.0000
250 R A -1.6120
251 A A -1.4438
252 R A -2.4701
253 H A -2.3789
254 E A -2.8938
255 A A -2.4379
256 P A -1.6825
257 V A 0.0000
258 F A 0.0000
259 V A 0.0000
260 V A 0.0000
261 T A 0.0000
262 S A 0.0000
263 N A -1.8780
264 G A -1.5250
265 M A 0.0000
266 E A -2.8395
267 W A -2.1211
268 C A 0.0000
269 K A -3.4506
270 E A -3.5624
271 N A -2.8561
272 I A 0.0000
273 D A -2.9475
274 T A -1.5812
275 S A -1.2185
276 Q A -1.2167
277 G A -1.5601
278 D A 0.0000
279 V A -0.4988
280 T A -0.0818
281 F A -0.1932
282 A A -0.0991
283 G A -1.1487
284 D A -2.4900
285 G A -2.3812
286 Q A -2.6773
287 E A -2.6364
288 A A -1.2440
289 T A -1.1536
290 P A 0.0000
291 W A -0.3960
292 K A -1.4130
293 D A 0.0000
294 F A 0.0000
295 A A 0.0000
296 L A 0.0000
297 L A 0.0000
298 T A -0.5123
299 Q A -1.0167
300 C A 0.0000
301 N A -1.4269
302 H A -0.9657
303 T A 0.0000
304 I A 0.0000
305 M A 0.0000
306 T A 0.0000
307 I A 0.0000
308 G A -0.1300
309 T A -0.1493
310 F A -0.1485
311 G A 0.0000
312 F A 0.0000
313 W A 0.0000
314 A A 0.0000
315 A A 0.0000
316 Y A 0.0000
317 L A 0.0000
318 A A -0.7889
319 G A -0.9614
320 G A -1.2128
321 D A -1.3501
322 T A 0.0000
323 V A 0.0000
324 Y A -0.0124
325 L A 0.0000
326 A A -1.1903
327 N A -1.8960
328 F A 0.0000
329 T A 0.0000
330 L A -0.9333
331 P A -1.4217
332 D A -2.4185
333 S A 0.0000
334 E A -2.3994
335 F A -1.1501
336 L A -0.6986
337 K A -1.3612
338 I A -0.2245
339 F A -0.4361
340 K A -0.9538
341 P A -1.2809
342 E A -1.9461
343 A A 0.0000
344 A A -0.7547
345 F A 0.0000
346 L A 0.0000
347 P A -1.5696
348 E A -1.9801
349 W A 0.0000
350 V A -0.1153
351 G A -0.5274
352 I A -0.8109
353 N A -1.8900
354 A A -1.7258
355 D A -2.0809
356 L A -0.8461
357 S A -0.0389
358 P A 0.1907
359 L A 0.0000
360 W A 1.1699
361 T A 0.6880
362 L A 1.3081
363 A A 0.2858
364 K A -1.0990
365 P A -0.8055
Download PDB file
View in 3Dmol
Play the video

Automated mutations analysis

In the automated mutations mode, the server selects aggregation prone resides and each selected residue is mutated to glutamic acid, lysine, aspartic acid and arginine. The table below shows 2 best scored mutants for each mutated residue. Protein variants are ordered according to the mutation effect they had on protein stability (energetic effect) together with the difference in the average per-residue aggregation score between the wild type and the mutant (in the table green values indicate a positive change, grey are neutral, and orange/red mean destabilizing or more aggregation prone mutants).
Summary for all the mutants can be found in this CSV file.

Mutant
Energetic effect
Score comparison
VR21A -0.9662 -0.0561 View CSV PDB
VR18A -0.7405 -0.0573 View CSV PDB
VK18A -0.8625 -0.0484 View CSV PDB
VR16A -0.4871 -0.0556 View CSV PDB
VK21A -0.7269 -0.0393 View CSV PDB
VK16A -0.3716 -0.0475 View CSV PDB
LR15A 0.0425 -0.0556 View CSV PDB
LK15A 0.086 -0.0439 View CSV PDB
IR22A 0.1807 -0.0558 View CSV PDB
IK22A 0.2874 -0.0258 View CSV PDB
LR19A 0.9046 -0.0433 View CSV PDB
LK19A 0.828 -0.0268 View CSV PDB
 
Laboratory of Theory of Biopolymers 2018