Project name: hACSL4_FL [mutate: LR8A, IR10A, LE13A, LR17A, LE18A, IE21A, AR24A, LR25A, IE26A, FE27A, IR28A, YR31A, FR32A, LE33A, CN221A, LY419A]

Status: done

Started: 2025-11-19 15:55:30
Settings
Chain sequence(s) A: MKLKLNVLTIILLPVHLLITIYSALIFIPWYFLTNAKKKNAMAKRIKAKPTSDKPGSPYRSVTHFDSLAVIDIPGADTLDKLFDHAVSKFGKKDSLGTREILSEENEMQPNGKVFKKLILGNYKWMNYLEVNRRVNNFGSGLTALGLKPKNTIAIFCETRAEWMIAAQTCFKYNFPLVTLYATLGKEAVVHGLNESEASYLITSVELLESKLKTALLDISCVKHIIYVDNKAINKAEYPEGFEIHSMQSVEELGSNPENLGIPPSRPTPSDMAIVMYTSGSTGRPKGVMMHHSNLIAGMTGQCERIPGLGPKDTYIGYLPLAHVLELTAEISCFTYGCRIGYSSPLTLSDQSSKIKKGSKGDCTVLKPTLMAAVPEIMDRIYKNVMSKVQEMNYIQKTLFKIGYDYKLEQIKKGYDAPLCNLLLFKKVKALLGGNVRMMLSGGAPLSPQTHRFMNVCFCCPIGQGYGLTESCGAGTVTEVTDYTTGRVGAPLICCEIKLKDWQEGGYTINDKPNPRGEIVIGGQNISMGYFKNEEKTAEDYSVDENGQRWFCTGDIGEFHPDGCLQIIDRKKDLVKLQAGEYVSLGKVEAALKNCPLIDNICAFAKSDQSYVISFVVPNQKRLTLLAQQKGVEGTWVDICNNPAMEAEILKEIREAANAMKLERFEIPIKVRLSPEPWTPETGLVTDAFKLKRKELRNHYLKDIERMYGGK
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Mutated residues LE33A,IE21A,LR17A,AR24A,IR10A,LE13A,IE26A,IR28A,FE27A,LE18A,LY419A,CN221A,LR8A,YR31A,FR32A,LR25A
Energy difference between WT (input) and mutated protein (by FoldX) 0.879601 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                                                       (00:08:07)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:22:30)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:30:25)
[INFO]       Main:     Simulation completed successfully.                                          (00:30:35)
Show buried residues

Minimal score value
-4.2475
Maximal score value
1.5174
Average score
-0.8276
Total score value
-588.4554

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 0.3745
2 K A -0.9463
3 L A -0.0630
4 K A -1.1505
5 L A -0.4020
6 N A -0.6938
7 V A 0.6472
8 R A -0.1309 mutated: LR8A
9 T A -0.7654
10 R A -1.2311 mutated: IR10A
11 I A 0.6715
12 L A 0.0000
13 E A -2.2914 mutated: LE13A
14 P A -1.5271
15 V A -0.9497
16 H A -1.8313
17 R A -3.0129 mutated: LR17A
18 E A -2.5873 mutated: LE18A
19 I A -1.6511
20 T A -2.2913
21 E A -3.0966 mutated: IE21A
22 Y A -2.4403
23 S A 0.0000
24 R A -3.8623 mutated: AR24A
25 R A -3.9136 mutated: LR25A
26 E A -3.3259 mutated: IE26A
27 E A -3.6041 mutated: FE27A
28 R A -4.1376 mutated: IR28A
29 P A -3.2645
30 W A 0.0000
31 R A -3.8592 mutated: YR31A
32 R A -4.2475 mutated: FR32A
33 E A -3.5817 mutated: LE33A
34 T A -2.8908
35 N A -3.6330
36 A A 0.0000
37 K A -3.5382
38 K A -3.1600
39 K A -2.6190
40 N A -2.8219
41 A A -1.9409
42 M A -1.4000
43 A A -1.4991
44 K A -2.1745
45 R A -1.5602
46 I A -0.0973
47 K A 0.0000
48 A A 0.0000
49 K A -0.7469
50 P A -1.1813
51 T A -1.1224
52 S A -1.6803
53 D A -2.8350
54 K A -2.7791
55 P A -1.8337
56 G A -1.6442
57 S A 0.0000
58 P A -0.6145
59 Y A -0.3170
60 R A -0.5834
61 S A 0.0000
62 V A -0.0905
63 T A -0.2478
64 H A -0.6314
65 F A -0.6624
66 D A -1.7229
67 S A -0.9332
68 L A -0.2403
69 A A 0.0385
70 V A 0.4517
71 I A 0.6216
72 D A -0.3798
73 I A -0.2293
74 P A -0.4150
75 G A -0.8506
76 A A 0.0000
77 D A -0.8319
78 T A 0.0000
79 L A 0.0000
80 D A 0.0000
81 K A -1.7037
82 L A 0.0000
83 F A 0.0000
84 D A -1.2632
85 H A -1.1527
86 A A 0.0000
87 V A 0.0000
88 S A -1.3235
89 K A -2.1200
90 F A -1.6807
91 G A -1.9346
92 K A -2.7655
93 K A -2.7439
94 D A -2.2589
95 S A 0.0000
96 L A 0.0000
97 G A 0.0000
98 T A -0.8634
99 R A -0.7470
100 E A -0.3660
101 I A 1.2562
102 L A 1.5174
103 S A -0.2512
104 E A -2.6802
105 E A -3.2483
106 N A -2.7497
107 E A -1.8423
108 M A -0.5115
109 Q A -1.0348
110 P A -1.2494
111 N A -1.9646
112 G A -1.6156
113 K A -1.9895
114 V A -0.7538
115 F A -0.6215
116 K A -2.2354
117 K A -2.4494
118 L A 0.0000
119 I A -0.3557
120 L A 0.0000
121 G A -0.4705
122 N A -1.6465
123 Y A 0.0000
124 K A -2.1526
125 W A -1.3123
126 M A -1.1706
127 N A -1.7183
128 Y A 0.0000
129 L A -1.5851
130 E A -2.1733
131 V A 0.0000
132 N A -1.6478
133 R A -2.5869
134 R A -2.1198
135 V A 0.0000
136 N A -1.1037
137 N A -1.4503
138 F A 0.0000
139 G A 0.0000
140 S A 0.0000
141 G A 0.0000
142 L A 0.0000
143 T A -0.1604
144 A A -0.0719
145 L A 0.0512
146 G A -0.5173
147 L A 0.0000
148 K A -2.3588
149 P A -2.1234
150 K A -2.4243
151 N A -2.0770
152 T A 0.0000
153 I A 0.0000
154 A A 0.0000
155 I A 0.0000
156 F A 0.0000
157 C A 0.0000
158 E A -1.2211
159 T A -0.6525
160 R A -0.6431
161 A A 0.0000
162 E A -0.5163
163 W A 0.0000
164 M A 0.0000
165 I A 0.0000
166 A A 0.0000
167 A A 0.0000
168 Q A 0.0000
169 T A 0.0000
170 C A 0.0000
171 F A 0.0000
172 K A 0.0000
173 Y A 0.0000
174 N A 0.0000
175 F A 0.0000
176 P A 0.0000
177 L A 0.0000
178 V A 0.0000
179 T A 0.0000
180 L A 0.0000
181 Y A 0.0000
182 A A -0.5753
183 T A -0.8704
184 L A 0.0000
185 G A -1.7539
186 K A -2.2591
187 E A -2.8009
188 A A -1.7397
189 V A 0.0000
190 V A -1.2964
191 H A -1.7480
192 G A 0.0000
193 L A 0.0000
194 N A -1.6260
195 E A -1.5269
196 S A 0.0000
197 E A -2.2931
198 A A 0.0000
199 S A -1.1077
200 Y A 0.0000
201 L A 0.0000
202 I A 0.0000
203 T A 0.0000
204 S A 0.0000
205 V A 0.0000
206 E A -2.6157
207 L A 0.0000
208 L A 0.0000
209 E A -2.8412
210 S A -1.8699
211 K A -1.6841
212 L A 0.0000
213 K A -1.5081
214 T A -0.8037
215 A A 0.0000
216 L A 0.0000
217 L A 0.2557
218 D A -1.5085
219 I A 0.0000
220 S A -1.0373
221 N A -1.5260 mutated: CN221A
222 V A 0.0000
223 K A -1.5861
224 H A 0.0000
225 I A 0.0000
226 I A 0.0000
227 Y A 0.0000
228 V A 0.0000
229 D A -1.7939
230 N A -2.2469
231 K A -1.9446
232 A A -1.3360
233 I A -1.7828
234 N A -2.3778
235 K A -3.1143
236 A A -2.1327
237 E A -2.9143
238 Y A 0.0000
239 P A -1.3589
240 E A -2.3802
241 G A -1.6185
242 F A -1.6639
243 E A -2.1651
244 I A 0.0000
245 H A -0.8558
246 S A -1.1990
247 M A 0.0000
248 Q A -2.0679
249 S A -1.2853
250 V A 0.0000
251 E A 0.0000
252 E A -2.2146
253 L A -0.9344
254 G A 0.0000
255 S A -1.4830
256 N A -1.5013
257 P A -1.0675
258 E A -1.7543
259 N A -0.5729
260 L A 0.1109
261 G A -0.2078
262 I A 0.8843
263 P A 0.1995
264 P A -0.2684
265 S A -1.0635
266 R A -1.4547
267 P A -1.1634
268 T A -0.5801
269 P A -0.4458
270 S A -0.4393
271 D A -0.7073
272 M A -0.3615
273 A A 0.0000
274 I A 0.0000
275 V A 0.0000
276 M A 0.0000
277 Y A 0.0000
278 T A -0.4050
279 S A -0.7442
280 G A -0.8787
281 S A -1.3090
282 T A -1.1013
283 G A -1.4479
284 R A -2.3354
285 P A 0.0000
286 K A -1.1901
287 G A 0.0000
288 V A 0.0000
289 M A 0.1090
290 M A 0.0000
291 H A -0.2839
292 H A 0.0000
293 S A -0.3120
294 N A 0.0000
295 L A 0.0000
296 I A 0.0000
297 A A 0.0000
298 G A 0.0000
299 M A 0.0000
300 T A 0.0000
301 G A 0.0000
302 Q A -0.4134
303 C A 0.0000
304 E A -1.1497
305 R A 0.0000
306 I A -0.1816
307 P A -0.4189
308 G A -0.7652
309 L A -0.4564
310 G A 0.0000
311 P A -1.4030
312 K A -1.9333
313 D A 0.0000
314 T A 0.0000
315 Y A 0.0000
316 I A 0.0000
317 G A 0.0000
318 Y A 0.0000
319 L A 0.0000
320 P A -0.3395
321 L A 0.0000
322 A A 0.0000
323 H A -0.0513
324 V A 0.0000
325 L A 0.1998
326 E A 0.0000
327 L A 0.0000
328 T A 0.0000
329 A A 0.0738
330 E A 0.0000
331 I A 0.0000
332 S A 0.0000
333 C A 0.0000
334 F A 0.0000
335 T A 0.0000
336 Y A -0.2482
337 G A 0.0000
338 C A 0.0000
339 R A -1.3953
340 I A 0.0000
341 G A 0.0000
342 Y A 0.0000
343 S A -0.0454
344 S A -0.0893
345 P A 0.1262
346 L A 0.1166
347 T A 0.0000
348 L A 0.0000
349 S A 0.0000
350 D A -2.2922
351 Q A -2.3127
352 S A -1.3331
353 S A -1.0017
354 K A -1.5108
355 I A 0.0000
356 K A -2.9559
357 K A -2.8312
358 G A -1.9874
359 S A -1.8811
360 K A -2.3411
361 G A 0.0000
362 D A 0.0000
363 C A 0.0000
364 T A -0.8303
365 V A -0.7179
366 L A 0.0000
367 K A -1.3611
368 P A 0.0000
369 T A -1.1249
370 L A 0.0000
371 M A 0.0000
372 A A 0.0000
373 A A 0.0000
374 V A 0.0000
375 P A 0.0000
376 E A -0.8607
377 I A 0.0000
378 M A 0.0000
379 D A 0.0000
380 R A -1.4178
381 I A 0.0000
382 Y A -0.6291
383 K A -1.2212
384 N A -1.3910
385 V A 0.0000
386 M A -1.3068
387 S A -1.8739
388 K A -2.7995
389 V A 0.0000
390 Q A -2.7372
391 E A -3.1486
392 M A -2.0037
393 N A -1.1815
394 Y A 0.2468
395 I A 0.4327
396 Q A -1.0279
397 K A -1.4084
398 T A -0.3571
399 L A -0.1918
400 F A 0.0000
401 K A -1.4046
402 I A -0.6732
403 G A 0.0000
404 Y A -1.0126
405 D A -2.1131
406 Y A -1.2095
407 K A 0.0000
408 L A -1.9717
409 E A -3.1159
410 Q A 0.0000
411 I A 0.0000
412 K A -3.0824
413 K A -2.9319
414 G A -2.5127
415 Y A 0.0000
416 D A -1.3376
417 A A 0.0000
418 P A 0.1993
419 Y A 0.7196 mutated: LY419A
420 C A 0.0000
421 N A 0.0706
422 L A 0.9473
423 L A 1.3257
424 L A 0.2120
425 F A 0.0000
426 K A -1.6775
427 K A -1.8233
428 V A 0.0000
429 K A -1.3648
430 A A -1.3269
431 L A -0.7794
432 L A 0.0000
433 G A -1.0116
434 G A -1.6668
435 N A -1.7277
436 V A 0.0000
437 R A -0.8529
438 M A 0.0000
439 M A 0.0000
440 L A 0.2476
441 S A 0.0000
442 G A 0.0000
443 G A -0.1864
444 A A -0.3034
445 P A -0.4663
446 L A 0.0000
447 S A -0.7667
448 P A -0.8478
449 Q A -1.1584
450 T A 0.0000
451 H A 0.0000
452 R A -0.9984
453 F A 0.0000
454 M A 0.0000
455 N A 0.0000
456 V A 0.0000
457 C A 0.0000
458 F A 0.0000
459 C A -0.4111
460 C A 0.0000
461 P A 0.0031
462 I A 0.0000
463 G A 0.0000
464 Q A 0.0000
465 G A -0.0806
466 Y A 0.0494
467 G A 0.0248
468 L A 0.2125
469 T A 0.1160
470 E A 0.0000
471 S A 0.0000
472 C A 0.0000
473 G A 0.0000
474 A A 0.0089
475 G A 0.0000
476 T A 0.0000
477 V A 0.0000
478 T A 0.0000
479 E A -0.1281
480 V A 0.2654
481 T A -0.4308
482 D A 0.0000
483 Y A -0.2464
484 T A -0.3354
485 T A -0.4339
486 G A -0.3709
487 R A -0.2422
488 V A 0.0000
489 G A 0.0000
490 A A 0.0000
491 P A 0.0000
492 L A 0.0000
493 I A 0.0000
494 C A 0.0000
495 C A 0.0000
496 E A 0.0000
497 I A 0.0000
498 K A -0.8528
499 L A 0.0000
500 K A -2.1169
501 D A -3.1233
502 W A -2.3638
503 Q A -2.7948
504 E A -2.9103
505 G A -1.9321
506 G A -1.7400
507 Y A 0.0000
508 T A -2.0534
509 I A -1.6317
510 N A -2.1114
511 D A -2.1276
512 K A -2.3819
513 P A -1.7276
514 N A -1.4750
515 P A -1.6710
516 R A -1.6295
517 G A 0.0000
518 E A 0.0000
519 I A 0.0000
520 V A 0.0000
521 I A 0.0000
522 G A 0.0000
523 G A 0.0000
524 Q A -0.8031
525 N A 0.0000
526 I A 0.0000
527 S A 0.0000
528 M A 0.2222
529 G A 0.0000
530 Y A 0.0000
531 F A -1.1783
532 K A -2.7550
533 N A -3.0466
534 E A -3.8874
535 E A -3.9607
536 K A -3.3358
537 T A -2.6135
538 A A -2.1986
539 E A -2.9473
540 D A -1.5709
541 Y A 0.0000
542 S A 0.0203
543 V A 0.4637
544 D A -1.3372
545 E A -2.5392
546 N A -2.3540
547 G A -1.4977
548 Q A -1.1005
549 R A -0.4367
550 W A 0.0000
551 F A 0.0000
552 C A -0.4687
553 T A 0.0000
554 G A -0.7769
555 D A 0.0000
556 I A 0.0000
557 G A 0.0000
558 E A -0.4565
559 F A 0.0000
560 H A -0.5946
561 P A -0.5719
562 D A -0.6743
563 G A 0.0000
564 C A 0.0000
565 L A 0.0000
566 Q A -0.1694
567 I A 0.2139
568 I A -0.0250
569 D A -0.8776
570 R A -1.5515
571 K A -1.9231
572 K A -2.2731
573 D A -1.6336
574 L A -1.1099
575 V A 0.0000
576 K A -2.1456
577 L A 0.0000
578 Q A -2.5107
579 A A -1.2279
580 G A -1.3643
581 E A -1.1315
582 Y A -0.5743
583 V A 0.0000
584 S A 0.0000
585 L A 0.0000
586 G A -0.7992
587 K A -1.1308
588 V A 0.0000
589 E A 0.0000
590 A A -0.6505
591 A A -0.6769
592 L A 0.0000
593 K A -0.7607
594 N A -0.9038
595 C A 0.0000
596 P A -0.6607
597 L A 0.0000
598 I A 0.0000
599 D A -1.5094
600 N A -0.7822
601 I A 0.0000
602 C A 0.0000
603 A A 0.0000
604 F A -0.1835
605 A A -0.7681
606 K A -1.8850
607 S A -2.3357
608 D A -2.8540
609 Q A -1.9534
610 S A -1.3283
611 Y A -0.5627
612 V A 0.0000
613 I A 0.0000
614 S A 0.0000
615 F A 0.0000
616 V A 0.0000
617 V A 0.0000
618 P A 0.0000
619 N A -1.7999
620 Q A -2.1673
621 K A -2.1605
622 R A -1.2071
623 L A 0.0000
624 T A -1.0319
625 L A 0.0851
626 L A -0.5985
627 A A 0.0000
628 Q A -2.0138
629 Q A -1.8449
630 K A -2.0946
631 G A -2.0931
632 V A -1.8754
633 E A -2.6875
634 G A -1.7228
635 T A -0.5821
636 W A -0.2463
637 V A 0.4477
638 D A -1.3085
639 I A 0.0000
640 C A 0.0000
641 N A -1.0919
642 N A -1.1837
643 P A -0.8021
644 A A -0.5028
645 M A 0.0000
646 E A 0.0000
647 A A -0.7567
648 E A -1.3114
649 I A 0.0000
650 L A -1.3167
651 K A -2.5679
652 E A -2.2544
653 I A 0.0000
654 R A -2.3172
655 E A -2.9349
656 A A -1.7439
657 A A 0.0000
658 N A -2.3872
659 A A -1.0396
660 M A -0.9118
661 K A -2.5091
662 L A 0.0000
663 E A -3.0520
664 R A -2.7667
665 F A -0.9981
666 E A 0.0000
667 I A 0.0000
668 P A 0.0000
669 I A 0.2395
670 K A -0.3240
671 V A 0.0000
672 R A -0.7360
673 L A 0.0000
674 S A 0.0000
675 P A -0.4422
676 E A -0.7417
677 P A -0.9102
678 W A 0.0000
679 T A -0.8108
680 P A -1.0437
681 E A -1.9984
682 T A -1.2494
683 G A -1.0564
684 L A 0.0000
685 V A 0.0000
686 T A 0.0000
687 D A 0.0000
688 A A 0.0000
689 F A 0.0738
690 K A -0.6493
691 L A -0.5217
692 K A -1.1353
693 R A -1.5423
694 K A -2.0868
695 E A -1.8239
696 L A 0.0000
697 R A -2.0440
698 N A -1.7773
699 H A -1.6452
700 Y A 0.0000
701 L A -1.5886
702 K A -2.8119
703 D A -2.2774
704 I A 0.0000
705 E A -3.4551
706 R A -3.1749
707 M A 0.0000
708 Y A -1.8507
709 G A -2.0356
710 G A -2.7981
711 K A -2.4646
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Laboratory of Theory of Biopolymers 2018