Project name: MTG-1

Status: done

Started: 2025-12-29 08:25:07
Settings
Chain sequence(s) A: TKSYAETYRLTADDVANINALNESADDRVTPPAEPLDRMPDPYRPSYGRAETVVNNYIRKWQQVYSHRDGRKQQMTEEQREWLSYGCVGVTWVNSGQYPTNRLAFASFDEDRFKNELKNGRPRSGETRAEFEGRVAKESFDEEKGFQRAREVASVMNRALENAHDESAYLDNLKKELANGNDALRNEDARSPFYSALRNTPSFKERNGGNHDPSRMKAVIYSKHFWSGQDRSSSADKRKYGDPDAFRPAPGTGLVDMSRDRNIPRSPTSPGEGFVNFDYGWFGAQTEADADKTVWTHGNHYHAPNGSLGAMHVYESKFRNWSEGYSDFDRGAYVITFIPKSWNTAPDKVKQGWP
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]                                                (00:00:02)
[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 minimalization                                        (00:00:03)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:10:49)
[INFO]       Auto_mut: Residue number 70 from chain A and a score of 0.740 (tyrosine) selected for 
                       automated muatation                                                         (00:10:54)
[INFO]       Auto_mut: Residue number 108 from chain A and a score of 0.033 (tyrosine) selected    
                       for automated muatation                                                     (00:10:54)
[INFO]       Auto_mut: Residue number 76 from chain A and a score of 0.031 (valine) selected for   
                       automated muatation                                                         (00:10:54)
[INFO]       Auto_mut: Residue number 115 from chain A and a score of 0.015 (tryptophan) selected  
                       for automated muatation                                                     (00:10:54)
[INFO]       Auto_mut: Residue number 121 from chain A and a score of 0.006 (tyrosine) selected    
                       for automated muatation                                                     (00:10:54)
[INFO]       Auto_mut: Residue number 87 from chain A and a score of -0.167 (valine) selected for  
                       automated muatation                                                         (00:10:54)
[INFO]       Auto_mut: Mutating residue number 70 from chain A (tyrosine) into glutamic acid       (00:10:54)
[INFO]       Auto_mut: Mutating residue number 70 from chain A (tyrosine) into aspartic acid       (00:10:54)
[INFO]       Auto_mut: Mutating residue number 108 from chain A (tyrosine) into glutamic acid      (00:10:54)
[INFO]       Auto_mut: Mutating residue number 108 from chain A (tyrosine) into lysine             (00:18:15)
[INFO]       Auto_mut: Mutating residue number 70 from chain A (tyrosine) into arginine            (00:18:15)
[INFO]       Auto_mut: Mutating residue number 70 from chain A (tyrosine) into lysine              (00:18:21)
[INFO]       Auto_mut: Mutating residue number 108 from chain A (tyrosine) into aspartic acid      (00:24:12)
[INFO]       Auto_mut: Mutating residue number 76 from chain A (valine) into glutamic acid         (00:25:24)
[INFO]       Auto_mut: Mutating residue number 76 from chain A (valine) into aspartic acid         (00:25:29)
[INFO]       Auto_mut: Mutating residue number 108 from chain A (tyrosine) into arginine           (00:30:42)
[INFO]       Auto_mut: Mutating residue number 76 from chain A (valine) into arginine              (00:32:10)
[INFO]       Auto_mut: Mutating residue number 76 from chain A (valine) into lysine                (00:32:22)
[INFO]       Auto_mut: Mutating residue number 115 from chain A (tryptophan) into glutamic acid    (00:37:23)
[INFO]       Auto_mut: Mutating residue number 115 from chain A (tryptophan) into aspartic acid    (00:38:45)
[INFO]       Auto_mut: Mutating residue number 121 from chain A (tyrosine) into glutamic acid      (00:38:54)
[INFO]       Auto_mut: Mutating residue number 115 from chain A (tryptophan) into lysine           (00:43:44)
[INFO]       Auto_mut: Mutating residue number 115 from chain A (tryptophan) into arginine         (00:44:49)
[INFO]       Auto_mut: Mutating residue number 121 from chain A (tyrosine) into lysine             (00:45:03)
[INFO]       Auto_mut: Mutating residue number 121 from chain A (tyrosine) into aspartic acid      (00:48:52)
[INFO]       Auto_mut: Mutating residue number 87 from chain A (valine) into glutamic acid         (00:50:25)
[INFO]       Auto_mut: Mutating residue number 87 from chain A (valine) into aspartic acid         (00:51:05)
[INFO]       Auto_mut: Mutating residue number 121 from chain A (tyrosine) into arginine           (00:54:21)
[INFO]       Auto_mut: Mutating residue number 87 from chain A (valine) into lysine                (00:56:20)
[INFO]       Auto_mut: Mutating residue number 87 from chain A (valine) into arginine              (00:57:03)
[INFO]       Auto_mut: Effect of mutation residue number 70 from chain A (tyrosine) into glutamic  
                       acid: Energy difference: -0.7835 kcal/mol, Difference in average score from 
                       the base case: -0.0166                                                      (01:03:28)
[INFO]       Auto_mut: Effect of mutation residue number 70 from chain A (tyrosine) into lysine:   
                       Energy difference: -0.3140 kcal/mol, Difference in average score from the   
                       base case: -0.0245                                                          (01:03:28)
[INFO]       Auto_mut: Effect of mutation residue number 70 from chain A (tyrosine) into aspartic  
                       acid: Energy difference: -0.5247 kcal/mol, Difference in average score from 
                       the base case: -0.0161                                                      (01:03:28)
[INFO]       Auto_mut: Effect of mutation residue number 70 from chain A (tyrosine) into arginine: 
                       Energy difference: -0.1173 kcal/mol, Difference in average score from the   
                       base case: -0.0175                                                          (01:03:28)
[INFO]       Auto_mut: Effect of mutation residue number 108 from chain A (tyrosine) into glutamic 
                       acid: Energy difference: 2.1725 kcal/mol, Difference in average score from  
                       the base case: 0.0070                                                       (01:03:28)
[INFO]       Auto_mut: Effect of mutation residue number 108 from chain A (tyrosine) into lysine:  
                       Energy difference: 1.5904 kcal/mol, Difference in average score from the    
                       base case: 0.0057                                                           (01:03:28)
[INFO]       Auto_mut: Effect of mutation residue number 108 from chain A (tyrosine) into aspartic 
                       acid: Energy difference: 3.1325 kcal/mol, Difference in average score from  
                       the base case: 0.0074                                                       (01:03:28)
[INFO]       Auto_mut: Effect of mutation residue number 108 from chain A (tyrosine) into          
                       arginine: Energy difference: 0.7814 kcal/mol, Difference in average score   
                       from the base case: 0.0069                                                  (01:03:28)
[INFO]       Auto_mut: Effect of mutation residue number 76 from chain A (valine) into glutamic    
                       acid: Energy difference: 0.0414 kcal/mol, Difference in average score from  
                       the base case: -0.0057                                                      (01:03:28)
[INFO]       Auto_mut: Effect of mutation residue number 76 from chain A (valine) into lysine:     
                       Energy difference: -0.5990 kcal/mol, Difference in average score from the   
                       base case: -0.0069                                                          (01:03:28)
[INFO]       Auto_mut: Effect of mutation residue number 76 from chain A (valine) into aspartic    
                       acid: Energy difference: -0.9059 kcal/mol, Difference in average score from 
                       the base case: -0.0050                                                      (01:03:28)
[INFO]       Auto_mut: Effect of mutation residue number 76 from chain A (valine) into arginine:   
                       Energy difference: -0.8319 kcal/mol, Difference in average score from the   
                       base case: -0.0119                                                          (01:03:28)
[INFO]       Auto_mut: Effect of mutation residue number 115 from chain A (tryptophan) into        
                       glutamic acid: Energy difference: 3.9750 kcal/mol, Difference in average    
                       score from the base case: 0.0076                                            (01:03:28)
[INFO]       Auto_mut: Effect of mutation residue number 115 from chain A (tryptophan) into        
                       lysine: Energy difference: 3.5533 kcal/mol, Difference in average score     
                       from the base case: -0.0054                                                 (01:03:28)
[INFO]       Auto_mut: Effect of mutation residue number 115 from chain A (tryptophan) into        
                       aspartic acid: Energy difference: 5.2348 kcal/mol, Difference in average    
                       score from the base case: 0.0097                                            (01:03:28)
[INFO]       Auto_mut: Effect of mutation residue number 115 from chain A (tryptophan) into        
                       arginine: Energy difference: 3.1704 kcal/mol, Difference in average score   
                       from the base case: 0.0015                                                  (01:03:28)
[INFO]       Auto_mut: Effect of mutation residue number 121 from chain A (tyrosine) into glutamic 
                       acid: Energy difference: 1.5888 kcal/mol, Difference in average score from  
                       the base case: -0.0043                                                      (01:03:28)
[INFO]       Auto_mut: Effect of mutation residue number 121 from chain A (tyrosine) into lysine:  
                       Energy difference: 1.0242 kcal/mol, Difference in average score from the    
                       base case: -0.0011                                                          (01:03:28)
[INFO]       Auto_mut: Effect of mutation residue number 121 from chain A (tyrosine) into aspartic 
                       acid: Energy difference: 2.0751 kcal/mol, Difference in average score from  
                       the base case: -0.0027                                                      (01:03:28)
[INFO]       Auto_mut: Effect of mutation residue number 121 from chain A (tyrosine) into          
                       arginine: Energy difference: 0.6246 kcal/mol, Difference in average score   
                       from the base case: -0.0049                                                 (01:03:28)
[INFO]       Auto_mut: Effect of mutation residue number 87 from chain A (valine) into glutamic    
                       acid: Energy difference: 0.6723 kcal/mol, Difference in average score from  
                       the base case: -0.0007                                                      (01:03:28)
[INFO]       Auto_mut: Effect of mutation residue number 87 from chain A (valine) into lysine:     
                       Energy difference: 0.7643 kcal/mol, Difference in average score from the    
                       base case: -0.0105                                                          (01:03:28)
[INFO]       Auto_mut: Effect of mutation residue number 87 from chain A (valine) into aspartic    
                       acid: Energy difference: 1.8486 kcal/mol, Difference in average score from  
                       the base case: -0.0018                                                      (01:03:28)
[INFO]       Auto_mut: Effect of mutation residue number 87 from chain A (valine) into arginine:   
                       Energy difference: 0.8016 kcal/mol, Difference in average score from the    
                       base case: -0.0034                                                          (01:03:28)
[INFO]       Main:     Simulation completed successfully.                                          (01:03:37)
Show buried residues
Minimal score value
-4.7965
Maximal score value
0.7396
Average score
-1.2302
Total score value
-435.4993
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
9 T A -1.1812
10 K A -1.9426
11 S A 0.0000
12 Y A 0.0000
13 A A 0.0000
14 E A -2.2113
15 T A -1.2859
16 Y A -1.0661
17 R A -1.9937
18 L A -1.4287
19 T A -1.5169
20 A A -1.5796
21 D A -2.1458
22 D A 0.0000
23 V A 0.0000
24 A A -0.7985
25 N A -1.5552
26 I A 0.0000
27 N A -0.9318
28 A A -0.6810
29 L A -0.7585
30 N A 0.0000
31 E A -2.1895
32 S A -0.9515
33 A A -0.3187
49 D A -3.3310
50 D A -2.9552
51 R A -1.6473
52 V A -0.6358
53 T A -0.9677
54 P A 0.0000
55 P A -0.6850
56 A A -0.6246
57 E A 0.0000
58 P A -1.0808
59 L A -1.1843
60 D A -2.0612
61 R A -2.0162
62 M A -0.5531
63 P A 0.0000
64 D A -1.7833
65 P A -1.3421
66 Y A -1.5325
67 R A -2.4326
68 P A -1.5428
69 S A -0.5079
70 Y A 0.7396
71 G A -0.8855
72 R A -1.6405
73 A A 0.0000
74 E A -1.3386
75 T A 0.0000
76 V A 0.0308
77 V A 0.0000
78 N A -0.3587
79 N A 0.0000
80 Y A 0.0000
81 I A 0.0000
82 R A 0.0000
83 K A 0.0000
84 W A 0.0000
85 Q A 0.0000
86 Q A 0.0000
87 V A -0.1669
88 Y A 0.0000
89 S A 0.0000
90 H A -2.4139
91 R A -2.8194
92 D A -3.2681
93 G A -2.7547
94 R A -3.4952
95 K A -2.8786
96 Q A -1.9424
97 Q A -1.3732
98 M A 0.0000
99 T A -2.0554
100 E A -3.2224
101 E A -3.2068
102 Q A -2.1182
103 R A -2.0041
104 E A -2.2237
105 W A -1.1553
106 L A 0.0000
107 S A 0.0000
108 Y A 0.0328
109 G A 0.0000
110 C A 0.0000
111 V A 0.0000
112 G A 0.0000
113 V A 0.0000
114 T A 0.0000
115 W A 0.0147
116 V A 0.0000
117 N A 0.0000
118 S A -0.1760
119 G A -0.3609
120 Q A -0.5887
121 Y A 0.0064
122 P A -0.2755
123 T A -0.5652
124 N A 0.0000
125 R A -1.8271
126 L A 0.0000
127 A A 0.0000
128 F A 0.0000
129 A A 0.0000
130 S A -1.5613
131 F A -2.0579
132 D A -3.6279
133 E A -4.0635
134 D A -4.6830
135 R A -4.7965
136 F A 0.0000
137 K A -4.6535
138 N A -4.4793
139 E A -3.9290
140 L A -3.0640
141 K A -3.5133
142 N A -3.3308
143 G A -3.0803
144 R A -3.4278
145 P A -2.7989
146 R A -2.9784
147 S A -1.6763
148 G A -1.4862
149 E A -2.1204
150 T A -1.9726
151 R A -2.9550
152 A A -2.1824
153 E A -2.3121
154 F A 0.0000
155 E A -2.2147
156 G A 0.0000
157 R A -1.5038
158 V A 0.0000
159 A A 0.0000
160 K A -1.8103
161 E A -2.6348
162 S A 0.0000
163 F A -1.9681
164 D A -2.1415
165 E A -2.3391
166 E A -3.2395
167 K A -3.1166
168 G A 0.0000
169 F A 0.0000
170 Q A -2.9188
171 R A -2.1008
172 A A 0.0000
173 R A -1.5949
174 E A -1.9088
175 V A 0.0000
176 A A 0.0000
177 S A -1.1463
178 V A -1.1744
179 M A 0.0000
180 N A -1.9765
181 R A -2.9875
182 A A 0.0000
183 L A 0.0000
184 E A -3.5915
185 N A -3.0959
186 A A 0.0000
187 H A -2.9405
188 D A -2.7747
189 E A -2.5538
190 S A -1.6475
191 A A -1.9377
192 Y A 0.0000
193 L A -1.7189
194 D A -2.8421
195 N A -2.9715
196 L A 0.0000
197 K A -3.1492
198 K A -3.5870
199 E A -3.4335
200 L A 0.0000
201 A A -2.7225
202 N A -2.9060
203 G A -2.3287
204 N A -2.2856
205 D A -1.9660
206 A A -1.3831
207 L A 0.0000
208 R A -2.8775
209 N A -2.4151
210 E A -2.4636
211 D A -2.7246
212 A A -1.8218
213 R A -2.3904
214 S A 0.0000
215 P A -1.5151
216 F A 0.0000
217 Y A 0.0000
218 S A 0.0000
219 A A -1.1820
220 L A 0.0000
221 R A -2.3118
222 N A -2.0639
223 T A 0.0000
224 P A -1.5299
225 S A -2.2561
226 F A 0.0000
227 K A -4.0125
228 E A -3.9795
229 R A -4.0309
230 N A -3.0704
231 G A -3.0278
232 G A 0.0000
233 N A -3.9232
234 H A -3.6731
235 D A -3.0902
236 P A 0.0000
237 S A 0.0000
238 R A -2.9233
239 M A 0.0000
240 K A -1.6892
241 A A 0.0000
242 V A 0.0000
243 I A 0.0000
244 Y A 0.0000
245 S A 0.0000
246 K A 0.0000
247 H A 0.0000
248 F A 0.0000
249 W A 0.0000
250 S A 0.0000
251 G A 0.0000
252 Q A 0.0000
253 D A -3.3941
254 R A -2.9311
255 S A -1.7763
256 S A -1.6836
257 S A -1.5605
258 A A -1.5808
259 D A -2.1772
260 K A -2.2933
261 R A -2.0321
262 K A -1.4001
263 Y A -1.4569
264 G A 0.0000
265 D A -1.8535
266 P A -1.6076
267 D A -2.0669
268 A A 0.0000
269 F A 0.0000
270 R A -1.3624
271 P A -0.7091
272 A A -0.5490
273 P A -0.8401
274 G A -0.6136
275 T A -0.6716
276 G A -0.4346
277 L A -0.6528
278 V A 0.0000
279 D A -2.4964
280 M A 0.0000
281 S A -2.2143
282 R A -3.0770
283 D A 0.0000
284 R A -3.0191
285 N A -1.9308
286 I A -1.5031
287 P A -0.7117
288 R A -0.5305
289 S A -1.1280
290 P A -1.0862
291 T A -0.9783
292 S A -1.0724
293 P A -1.1735
294 G A -1.5599
295 E A -2.3649
296 G A -1.5266
297 F A 0.0000
298 V A 0.0000
299 N A 0.0000
300 F A 0.0000
301 D A 0.0000
302 Y A 0.0000
303 G A 0.0000
304 W A 0.0000
305 F A 0.0000
306 G A 0.0000
307 A A -0.8973
308 Q A 0.0000
309 T A -1.3829
310 E A -1.8303
311 A A -1.1830
312 D A -1.9963
313 A A -2.5613
314 D A -3.0498
315 K A -2.8606
316 T A 0.0000
317 V A 0.0000
318 W A 0.0000
319 T A 0.0000
320 H A 0.0000
321 G A 0.0000
322 N A 0.0000
323 H A 0.0000
324 Y A 0.0000
325 H A 0.0000
326 A A 0.0000
327 P A -1.1439
328 N A -1.9612
329 G A -1.8699
330 S A -1.4660
331 L A 0.0000
332 G A -0.8127
333 A A -0.3287
334 M A 0.0000
335 H A -0.2359
336 V A 0.0000
337 Y A -0.4942
338 E A 0.0000
339 S A 0.0000
340 K A -1.9404
341 F A 0.0000
342 R A -3.2999
343 N A -2.0709
344 W A 0.0000
345 S A -2.1306
346 E A -2.4332
347 G A -1.4038
348 Y A -0.9188
349 S A -0.7899
350 D A 0.0000
351 F A 0.0000
352 D A 0.0000
353 R A 0.0000
354 G A -0.2498
355 A A 0.0000
356 Y A 0.0000
357 V A 0.0000
358 I A 0.0000
359 T A -0.4773
360 F A 0.0000
361 I A 0.0000
362 P A 0.0000
363 K A -2.6093
364 S A -2.4592
365 W A -1.5334
366 N A -1.6178
367 T A 0.0000
368 A A 0.0000
369 P A -1.6042
370 D A -2.7384
371 K A -3.0022
372 V A -1.9230
373 K A -2.2945
374 Q A -1.7650
375 G A 0.0000
376 W A -1.0481
377 P A -1.0507
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
YE70A -0.7835 -0.0166 View CSV PDB
YK70A -0.314 -0.0245 View CSV PDB
VR76A -0.8319 -0.0119 View CSV PDB
VK76A -0.599 -0.0069 View CSV PDB
VK87A 0.7643 -0.0105 View CSV PDB
YR121A 0.6246 -0.0049 View CSV PDB
VR87A 0.8016 -0.0034 View CSV PDB
YE121A 1.5888 -0.0043 View CSV PDB
WK115A 3.5533 -0.0054 View CSV PDB
WR115A 3.1704 0.0015 View CSV PDB
YR108A 0.7814 0.0069 View CSV PDB
YK108A 1.5904 0.0057 View CSV PDB
 
Laboratory of Theory of Biopolymers 2018