Project name: hACSL3_FL_mut [mutate: IR21A, YR24A, FE25A, IE35A, IE39A, YR42A, FK43A, FP44A, LN29A, FN28A, LN32A, LY428A, CP652A, LR36A]

Status: done

Started: 2025-12-01 09:54:47
Settings
Chain sequence(s) A: MNNHVSSKPSTMKLKHTINPILLYFIHFLISLYTILTYIPFYFFSESRQEKSNRIKAKPVNSKPDSAYRSVNSLDGLASVLYPGCDTLDKVFTYAKNKFKNKRLLGTREVLNEEDEVQPNGKIFKKVILGQYNWLSYEDVFVRAFNFGNGLQMLGQKPKTNIAIFCETRAEWMIAAQACFMYNFQLVTLYATLGGPAIVHALNETEVTNIITSKELLQTKLKDIVSLVPRLRHIITVDGKPPTWSEFPKGIIVHTMAAVEALGAKASMENQPHSKPLPSDIAVIMYTSGSTGLPKGVMISHSNIIAGITGMAERIPELGEEDVYIGYLPLAHVLELSAELVCLSHGCRIGYSSPQTLADQSSKIKKGSKGDTSMLKPTLMAAVPEIMDRIYKNVMNKVSEMSSFQRNLFILAYNYKMEQISKGRNTPLCDSFVFRKVRSLLGGNIRLLLCGGAPLSATTQRFMNICFCCPVGQGYGLTESAGAGTISEVWDYNTGRVGAPLVCCEIKLKNWEEGGYFNTDKPHPRGEILIGGQSVTMGYYKNEAKTKADFFEDENGQRWLCTGDIGEFEPDGCLKIIDRKKDLVKLQAGEYVSLGKVEAALKNLPLVDNICAYANSYHSYVIGFVVPNQKELTELARKKGLKGTWEELCNSCEMENEVLKVLSEAAISASLEKFEIPVKIRLSPEPWTPETGLVTDAFKLKRKELKTHYQADIERMYGRK
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Mutated residues IR21A,YR24A,FE25A,IE35A,LN32A,FN28A,LN29A,IE39A,CP652A,FP44A,YR42A,FK43A,LY428A,LR36A
Energy difference between WT (input) and mutated protein (by FoldX) 6.6477 kcal/mol

CAUTION: Your mutation/s can destabilize the protein structure

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                                                       (00:07:53)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:14:16)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:22:18)
[INFO]       Main:     Simulation completed successfully.                                          (00:22:28)
Show buried residues

Minimal score value
-3.7139
Maximal score value
1.3624
Average score
-0.7772
Total score value
-559.6025

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 -0.0231
2 N A -1.4447
3 N A -1.5961
4 H A -1.1002
5 V A 0.2768
6 S A -0.5046
7 S A -0.8537
8 K A -1.7466
9 P A -1.2274
10 S A -0.6846
11 T A -0.6434
12 M A -0.0056
13 K A -1.5655
14 L A -1.1831
15 K A -1.9726
16 H A -1.3467
17 T A -0.5976
18 I A -0.4944
19 N A -1.4042
20 P A -1.7661
21 R A -2.6416 mutated: IR21A
22 L A -1.2085
23 L A -1.9810
24 R A -3.6620 mutated: YR24A
25 E A -3.4810 mutated: FE25A
26 I A -2.1184
27 H A -2.7791
28 N A -3.2318 mutated: FN28A
29 N A -2.9633 mutated: LN29A
30 I A -1.9047
31 S A -2.2219
32 N A -2.5984 mutated: LN32A
33 Y A -1.7248
34 T A -2.0971
35 E A -3.3656 mutated: IE35A
36 R A -3.2002 mutated: LR36A
37 T A -2.1187
38 Y A -2.6880
39 E A -3.5128 mutated: IE39A
40 P A -2.4103
41 F A -2.4799
42 R A -3.4375 mutated: YR42A
43 K A -3.2370 mutated: FK43A
44 P A -2.1118 mutated: FP44A
45 S A -2.1911
46 E A -3.1278
47 S A -2.8078
48 R A -2.9352
49 Q A -3.1233
50 E A -3.7139
51 K A -2.6486
52 S A 0.0000
53 N A -2.6033
54 R A -1.7725
55 I A -0.0799
56 K A 0.0000
57 A A 0.0000
58 K A -0.6287
59 P A -0.8953
60 V A -0.4261
61 N A -1.6471
62 S A -1.7221
63 K A -2.3827
64 P A -1.7457
65 D A -1.8106
66 S A 0.0000
67 A A 0.0000
68 Y A -0.2928
69 R A -0.4585
70 S A 0.0000
71 V A -0.2023
72 N A -1.2792
73 S A 0.0000
74 L A -0.6494
75 D A -1.6131
76 G A -1.0535
77 L A -0.3948
78 A A -0.2614
79 S A 0.0779
80 V A 0.5403
81 L A 0.3262
82 Y A 0.1391
83 P A -0.2935
84 G A -0.6825
85 C A 0.0000
86 D A -0.6282
87 T A 0.0000
88 L A 0.0000
89 D A 0.0000
90 K A -1.0180
91 V A 0.0000
92 F A 0.0000
93 T A -0.9151
94 Y A -0.9381
95 A A 0.0000
96 K A -2.2796
97 N A -2.6408
98 K A -2.8803
99 F A 0.0000
100 K A -3.3560
101 N A -3.1499
102 K A -2.9378
103 R A -2.5076
104 L A 0.0000
105 L A 0.0000
106 G A 0.0000
107 T A -0.8245
108 R A -0.8566
109 E A -0.9989
110 V A 0.8896
111 L A 1.1154
112 N A -0.6552
113 E A -2.5097
114 E A -2.6024
115 D A -2.3348
116 E A -0.8717
117 V A 0.7398
118 Q A -0.2915
119 P A -0.8660
120 N A -1.6727
121 G A -1.0429
122 K A -1.2933
123 I A 0.5336
124 F A -0.1648
125 K A -2.2983
126 K A -2.4902
127 V A 0.0000
128 I A -0.4344
129 L A -0.0595
130 G A 0.0000
131 Q A -1.4176
132 Y A -1.3090
133 N A -1.8067
134 W A -0.8982
135 L A -0.8847
136 S A -1.7331
137 Y A 0.0000
138 E A -1.9143
139 D A -1.3762
140 V A 0.0000
141 F A -0.1338
142 V A 0.5114
143 R A -0.1653
144 A A 0.0000
145 F A 0.3202
146 N A -0.0977
147 F A 0.0000
148 G A 0.0000
149 N A 0.0000
150 G A 0.0000
151 L A 0.0000
152 Q A -1.0242
153 M A 0.0523
154 L A -0.1853
155 G A -0.8066
156 Q A 0.0000
157 K A -2.4526
158 P A 0.0000
159 K A -2.1544
160 T A -1.6667
161 N A -1.1686
162 I A 0.0000
163 A A 0.0000
164 I A 0.0000
165 F A 0.0000
166 C A 0.0000
167 E A -1.1984
168 T A -0.6562
169 R A -0.6472
170 A A 0.0000
171 E A -0.5345
172 W A 0.0000
173 M A 0.0000
174 I A 0.0000
175 A A 0.0000
176 A A 0.0000
177 Q A 0.0000
178 A A 0.0000
179 C A 0.0000
180 F A 0.0000
181 M A 0.0000
182 Y A 0.0000
183 N A 0.0000
184 F A 0.0000
185 Q A -0.7840
186 L A 0.0000
187 V A 0.0000
188 T A 0.0000
189 L A 0.0000
190 Y A 0.0000
191 A A -0.6119
192 T A -0.7041
193 L A -0.5871
194 G A -0.9632
195 G A -0.7454
196 P A 0.0148
197 A A 0.0211
198 I A 0.0000
199 V A 0.1258
200 H A -0.1279
201 A A 0.0000
202 L A 0.0000
203 N A -1.1118
204 E A -1.3699
205 T A 0.0000
206 E A -2.3169
207 V A 0.0000
208 T A -1.1899
209 N A 0.0000
210 I A 0.0000
211 I A 0.0000
212 T A 0.0000
213 S A 0.0000
214 K A -1.9716
215 E A -2.4971
216 L A 0.0000
217 L A 0.0000
218 Q A -1.8587
219 T A -1.6824
220 K A -1.9489
221 L A 0.0000
222 K A -2.3599
223 D A -2.3716
224 I A 0.0000
225 V A 0.0000
226 S A -0.3035
227 L A 0.7920
228 V A 0.0000
229 P A -0.7641
230 R A -1.5708
231 L A 0.0000
232 R A -1.1945
233 H A -0.2217
234 I A 0.0000
235 I A 0.0000
236 T A 0.0000
237 V A 0.0000
238 D A -1.4376
239 G A -1.8448
240 K A -2.1368
241 P A -1.1289
242 P A -0.9121
243 T A -0.5225
244 W A -0.5155
245 S A -0.9300
246 E A -2.0783
247 F A -1.0117
248 P A -1.2995
249 K A -2.0634
250 G A -1.2481
251 I A -0.5456
252 I A 0.8672
253 V A 0.5483
254 H A 0.0572
255 T A -0.6428
256 M A 0.0000
257 A A -0.3117
258 A A 0.1177
259 V A 0.0000
260 E A -0.1987
261 A A -0.2791
262 L A 0.0011
263 G A 0.0000
264 A A -0.4805
265 K A -1.4755
266 A A -1.1357
267 S A -1.1278
268 M A -0.7509
269 E A -2.2863
270 N A -2.2225
271 Q A -2.4048
272 P A -2.0447
273 H A -2.3163
274 S A -1.6097
275 K A -1.4515
276 P A 0.0000
277 L A 1.0359
278 P A 0.3772
279 S A 0.2695
280 D A 0.0000
281 I A 0.0979
282 A A 0.0000
283 V A 0.0000
284 I A 0.0000
285 M A 0.0000
286 Y A 0.0000
287 T A 0.0103
288 S A -0.0881
289 G A 0.0000
290 S A -0.9941
291 T A -0.5045
292 G A -0.2884
293 L A 1.1237
294 P A 0.0000
295 K A -0.3727
296 G A 0.0000
297 V A 0.0000
298 M A 0.1396
299 I A 0.0000
300 S A 0.0000
301 H A 0.0000
302 S A -0.1187
303 N A 0.0000
304 I A 0.0000
305 I A 0.0000
306 A A 0.0000
307 G A 0.0000
308 I A 0.0000
309 T A 0.0774
310 G A 0.0000
311 M A 0.0000
312 A A 0.0000
313 E A -1.1938
314 R A 0.0000
315 I A -0.3646
316 P A -0.8657
317 E A -2.1237
318 L A -1.2588
319 G A -1.4187
320 E A -2.2211
321 E A -2.4403
322 D A 0.0000
323 V A 0.0000
324 Y A 0.0000
325 I A 0.0000
326 G A 0.0000
327 Y A 0.0000
328 L A 0.0000
329 P A -0.4575
330 L A 0.0000
331 A A 0.0000
332 H A -0.1985
333 V A 0.0000
334 L A 0.1103
335 E A 0.0000
336 L A 0.0000
337 S A 0.0000
338 A A 0.0713
339 E A 0.0000
340 L A 0.0000
341 V A 0.0000
342 C A 0.0000
343 L A 0.0000
344 S A 0.0000
345 H A -0.8452
346 G A 0.0000
347 C A 0.0000
348 R A -1.1722
349 I A 0.0000
350 G A 0.0000
351 Y A 0.0000
352 S A -0.2548
353 S A -0.5410
354 P A -0.5374
355 Q A -1.1186
356 T A 0.0000
357 L A 0.0000
358 A A 0.0000
359 D A -2.1536
360 Q A -2.0235
361 S A 0.0000
362 S A -1.3526
363 K A -1.9206
364 I A 0.0000
365 K A -2.7832
366 K A -2.7075
367 G A -1.9085
368 S A -1.7386
369 K A -2.0386
370 G A 0.0000
371 D A 0.0000
372 T A 0.0000
373 S A -0.8856
374 M A -0.6578
375 L A 0.0000
376 K A -1.3417
377 P A 0.0000
378 T A -1.0721
379 L A 0.0000
380 M A 0.0000
381 A A 0.0000
382 A A 0.0000
383 V A -0.0350
384 P A 0.0000
385 E A -1.3517
386 I A 0.0000
387 M A 0.0000
388 D A -1.1545
389 R A -1.2127
390 I A 0.0000
391 Y A -0.8207
392 K A -1.5447
393 N A -1.6395
394 V A 0.0000
395 M A -1.5040
396 N A -2.5433
397 K A -2.6484
398 V A 0.0000
399 S A -2.1456
400 E A -2.7959
401 M A -1.4701
402 S A -0.4393
403 S A -0.0485
404 F A 1.3016
405 Q A -0.3687
406 R A -0.9698
407 N A -0.1892
408 L A 0.3488
409 F A 0.0000
410 I A 0.0000
411 L A 0.0000
412 A A 0.0000
413 Y A 0.0000
414 N A -0.8418
415 Y A -0.5682
416 K A 0.0000
417 M A 0.0000
418 E A -1.7887
419 Q A 0.0000
420 I A 0.0000
421 S A -1.7256
422 K A -2.1381
423 G A -2.3285
424 R A -2.1406
425 N A -1.5342
426 T A 0.0000
427 P A 0.3338
428 Y A 1.3624 mutated: LY428A
429 C A 0.0000
430 D A 0.0000
431 S A 0.2530
432 F A 1.1939
433 V A 0.0000
434 F A 0.0000
435 R A -2.3098
436 K A -2.5309
437 V A 0.0000
438 R A -1.9166
439 S A -1.7460
440 L A -1.0126
441 L A 0.0000
442 G A -1.1938
443 G A -1.8131
444 N A -1.6756
445 I A 0.0000
446 R A -0.6479
447 L A -0.0623
448 L A 0.0000
449 L A 0.4027
450 C A 0.0000
451 G A 0.0000
452 G A -0.1131
453 A A -0.3192
454 P A -0.3958
455 L A 0.0000
456 S A -0.4048
457 A A -0.2906
458 T A -0.0315
459 T A 0.0000
460 Q A 0.0000
461 R A -0.1782
462 F A 0.0000
463 M A 0.0000
464 N A 0.0000
465 I A 0.0000
466 C A 0.0000
467 F A 0.0000
468 C A -0.5638
469 C A 0.0000
470 P A 0.1366
471 V A 0.0000
472 G A 0.1272
473 Q A 0.0000
474 G A 0.0541
475 Y A 0.0726
476 G A -0.0106
477 L A 0.1272
478 T A 0.0392
479 E A 0.0000
480 S A 0.0000
481 A A 0.0000
482 G A -0.0417
483 A A 0.0000
484 G A 0.0000
485 T A 0.0000
486 I A 0.2680
487 S A 0.0000
488 E A 0.0000
489 V A 0.4479
490 W A -0.5200
491 D A 0.0000
492 Y A -0.4193
493 N A -0.6694
494 T A -0.4689
495 G A -0.3501
496 R A 0.0000
497 V A 0.0000
498 G A 0.0000
499 A A 0.0000
500 P A 0.0000
501 L A 0.0000
502 V A 0.0000
503 C A 0.0000
504 C A 0.0000
505 E A 0.0000
506 I A 0.0000
507 K A -1.0432
508 L A 0.0000
509 K A -1.9691
510 N A -2.4006
511 W A -2.1918
512 E A -3.0805
513 E A -3.0501
514 G A 0.0000
515 G A -1.6007
516 Y A -1.2169
517 F A -1.0888
518 N A 0.0000
519 T A -1.0030
520 D A -1.3152
521 K A -2.0324
522 P A -1.5838
523 H A -1.3060
524 P A -1.1428
525 R A -1.0735
526 G A 0.0000
527 E A 0.0000
528 I A 0.0000
529 L A 0.0000
530 I A 0.0000
531 G A 0.0000
532 G A 0.0000
533 Q A -0.6907
534 S A 0.0000
535 V A 0.0000
536 T A 0.0000
537 M A 0.3241
538 G A 0.0000
539 Y A 0.0000
540 Y A -1.2120
541 K A -2.4822
542 N A -2.5922
543 E A -3.1200
544 A A -2.0398
545 K A -2.0521
546 T A -1.9803
547 K A -2.4864
548 A A -1.1819
549 D A -0.8324
550 F A 0.0000
551 F A -1.0043
552 E A -3.0626
553 D A -3.0047
554 E A -3.3970
555 N A -3.0545
556 G A -2.6287
557 Q A -2.2919
558 R A -1.9365
559 W A 0.0000
560 L A 0.0000
561 C A -0.0091
562 T A 0.0000
563 G A 0.0000
564 D A 0.0000
565 I A 0.0000
566 G A 0.0000
567 E A -0.5518
568 F A 0.0000
569 E A -0.8857
570 P A -0.6249
571 D A -0.6728
572 G A 0.0000
573 C A 0.0000
574 L A 0.0000
575 K A -0.5029
576 I A 0.2235
577 I A -0.0268
578 D A 0.0000
579 R A -1.5692
580 K A -1.9060
581 K A -2.3086
582 D A -1.6968
583 L A 0.0000
584 V A -1.0876
585 K A -1.6013
586 L A 0.0000
587 Q A -1.3486
588 A A -0.8445
589 G A -1.2050
590 E A -1.2126
591 Y A -0.8723
592 V A 0.0000
593 S A 0.0000
594 L A 0.0000
595 G A -0.8870
596 K A -1.3448
597 V A 0.0000
598 E A 0.0000
599 A A -0.6993
600 A A -0.3233
601 L A 0.0000
602 K A -0.9713
603 N A -1.0208
604 L A -0.6314
605 P A -1.1546
606 L A 0.0000
607 V A 0.0000
608 D A -2.3481
609 N A -1.0972
610 I A 0.0000
611 C A 0.0000
612 A A 0.0000
613 Y A 0.0000
614 A A 0.0000
615 N A -0.4036
616 S A -0.5480
617 Y A 0.4951
618 H A -0.2526
619 S A -0.5977
620 Y A 0.0250
621 V A 0.0000
622 I A 0.0000
623 G A 0.0000
624 F A 0.0000
625 V A 0.0000
626 V A 0.0000
627 P A 0.0000
628 N A -2.3013
629 Q A -2.6615
630 K A -2.8365
631 E A -2.3140
632 L A 0.0000
633 T A -2.3652
634 E A -2.4604
635 L A -2.1169
636 A A 0.0000
637 R A -3.6535
638 K A -3.3168
639 K A -3.2676
640 G A -2.4142
641 L A -2.1976
642 K A -2.5662
643 G A -2.2732
644 T A -1.8298
645 W A -1.9865
646 E A -3.0616
647 E A -3.4188
648 L A 0.0000
649 C A 0.0000
650 N A -2.5313
651 S A -2.2134
652 P A -1.9787 mutated: CP652A
653 E A -2.6461
654 M A 0.0000
655 E A 0.0000
656 N A -2.3578
657 E A -1.8631
658 V A 0.0000
659 L A -1.3196
660 K A -2.0344
661 V A -0.9398
662 L A 0.0000
663 S A -0.7248
664 E A -1.4320
665 A A -0.4281
666 A A 0.0000
667 I A 0.6184
668 S A 0.2219
669 A A 0.0183
670 S A -0.2082
671 L A 0.0000
672 E A -2.1807
673 K A -1.8784
674 F A -0.8318
675 E A 0.0000
676 I A 0.0000
677 P A 0.0000
678 V A 0.6375
679 K A -0.4020
680 I A 0.0000
681 R A -0.8683
682 L A 0.0000
683 S A 0.0000
684 P A -1.5859
685 E A -1.0683
686 P A -1.0776
687 W A 0.0000
688 T A -0.7662
689 P A -1.0182
690 E A -2.0274
691 T A -1.2883
692 G A -1.2097
693 L A 0.0000
694 V A 0.0000
695 T A -0.3898
696 D A -0.4768
697 A A -0.0825
698 F A 0.3074
699 K A -0.4426
700 L A -0.6079
701 K A -1.4484
702 R A -2.1623
703 K A -2.8915
704 E A -2.6705
705 L A 0.0000
706 K A -2.2452
707 T A -1.8933
708 H A -1.8087
709 Y A 0.0000
710 Q A -1.5935
711 A A -1.2810
712 D A -1.2824
713 I A 0.0000
714 E A -2.1883
715 R A -2.2592
716 M A 0.0000
717 Y A -1.2783
718 G A -2.2396
719 R A -3.2651
720 K A -2.7464
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Laboratory of Theory of Biopolymers 2018