Project name: lxh lxh [mutate: SA247A, NA268A]

Status: done

Started: 2025-06-27 02:30:32
Settings
Chain sequence(s) A: ESPKEVLSRVQDAGLTLTNPNDLYWMVDFLKEKYYDNGDYYYPIKTVCDGESIDVKFYCPFEPSLSPHYLELYGSRDERASIYETTMKKYNRINSSEKTTSAICTPYSSYGDTQIVAYFYSMMYYINDQTAHLKLPESEIESSELIDILNDDDILIYLNEFMSIFEPEDAQDLERIWDFLDFYQPYFSKVDGKIVLDEKYLVRTPSQMMPLIKTICEYVSEQFAPSKKNITQVIWEVVRRYIKGVKDEIHHIRGDKSFTLSLQEYDDFRDKVTASPMAHAVVSDLTHERFSYEAYTNPAFMELENRCSEIITYFNDVCTSDRERLDEDPFNSVFILMDLDPSLNFAKSCDVVVEHAYNKMQAFLKLKEEILESASDEEERLALARMIKTREDSLIGYVLHEVCCVEDGYARDHKPLMKAFLEEEITKSSLAEKVKFNPV
input PDB
Selected Chain(s) A
Distance of aggregation 5 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Mutated residues NA268A,SA247A
Energy difference between WT (input) and mutated protein (by FoldX) 3.59635 kcal/mol

CAUTION: Your mutation/s can destabilize the protein structure

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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]       FoldX:    Building mutant model                                                       (00:10:33)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:10:53)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:15:49)
[INFO]       Main:     Simulation completed successfully.                                          (00:15:53)
Show buried residues

Minimal score value
-2.5655
Maximal score value
1.8233
Average score
-0.3441
Total score value
-147.6164

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
46 E A -1.8327
47 S A -0.4158
48 P A -0.3405
49 K A -1.9272
50 E A -2.1097
51 V A 0.0000
52 L A 0.2080
53 S A -0.2293
54 R A -0.3782
55 V A 0.0000
56 Q A -1.5259
57 D A -1.9981
58 A A -0.2780
59 G A -0.0387
60 L A 0.0000
61 T A -0.0156
62 L A 0.0000
63 T A -0.1294
64 N A -0.4371
65 P A -0.1776
66 N A -0.3819
67 D A 0.0000
68 L A 0.0000
69 Y A 0.3223
70 W A 0.0484
71 M A 0.0000
72 V A 0.0000
73 D A -1.6817
74 F A 0.0000
75 L A 0.0000
76 K A -0.7948
77 E A -2.1527
78 K A -1.3569
79 Y A 0.0000
80 Y A -0.0816
81 D A -2.1440
82 N A -1.6843
83 G A -0.8288
84 D A -0.7149
85 Y A 0.3305
86 Y A 0.6920
87 Y A 0.0000
88 P A 0.0000
89 I A 0.0000
90 K A -0.5371
91 T A 0.1007
92 V A 0.8984
93 C A 0.0000
94 D A -1.5615
95 G A -0.8066
96 E A -0.5004
97 S A -0.1765
98 I A 0.0000
99 D A -1.7893
100 V A -0.3423
101 K A -1.1790
102 F A 0.0000
103 Y A 0.2143
104 C A 0.0000
105 P A -0.0051
106 F A -0.0408
107 E A -1.2397
108 P A 0.0000
109 S A -0.0040
110 L A 0.1568
111 S A 0.0000
112 P A -0.2923
113 H A -0.2508
114 Y A 0.0000
115 L A 0.2566
116 E A -1.7622
117 L A 0.0000
118 Y A 0.0000
119 G A -0.6709
120 S A -0.1592
121 R A -0.5191
122 D A -2.1618
123 E A -2.1528
124 R A 0.0000
125 A A 0.0000
126 S A -0.1289
127 I A 0.4271
128 Y A 0.0000
129 E A -1.8237
130 T A -0.3732
131 T A -0.0133
132 M A 0.0073
133 K A -1.7560
134 K A -0.9472
135 Y A 0.0000
136 N A -0.2082
137 R A -0.4943
138 I A 0.0000
139 N A 0.0000
140 S A 0.0000
141 E A 0.0000
142 K A 0.0000
143 T A 0.0000
144 S A 0.0000
145 A A 0.0000
146 I A 0.0000
147 C A 0.0000
148 T A -0.0078
149 P A 0.0000
150 Y A 1.3100
151 S A 0.1744
152 S A -0.1276
153 Y A 0.3697
154 G A -0.0810
155 D A -0.2509
156 T A 0.0000
157 Q A -0.2083
158 I A 0.0000
159 V A 0.0000
160 A A 0.0000
161 Y A 0.0000
162 F A 0.0000
163 Y A 0.0000
164 S A 0.0000
165 M A 0.0000
166 M A 0.1618
167 Y A 0.1199
168 Y A 0.0000
169 I A 0.0000
170 N A -0.5680
171 D A -0.5213
172 Q A -0.2851
173 T A 0.0000
174 A A -0.0540
175 H A -0.1256
176 L A 0.0000
177 K A -0.5613
178 L A 0.3391
179 P A -0.4438
180 E A -1.8955
181 S A -0.8808
182 E A -1.7799
183 I A -0.1875
184 E A -1.4934
185 S A -0.8275
186 E A -1.9422
187 L A 0.2557
188 I A 0.0990
189 D A -1.8091
190 I A 0.2399
191 L A 0.0000
192 N A -0.4500
193 D A -0.7632
194 D A 0.0000
195 I A 0.0000
196 L A 0.0000
197 I A 0.0000
198 Y A 0.0000
199 L A 0.0000
200 N A -0.1638
201 E A -0.2283
202 F A 0.0000
203 M A 0.0000
204 S A -0.0626
205 I A 0.2917
206 F A 0.0000
207 E A -1.8267
208 P A -0.7135
209 E A -1.9438
210 D A -0.9624
211 A A -0.2808
212 Q A -1.2214
213 D A -0.4089
214 L A -0.1676
215 E A -1.5471
216 R A -0.6039
217 I A 0.0000
218 W A -0.3030
219 D A -1.6802
220 F A 0.0777
221 L A 0.0000
222 D A -1.5711
223 F A 0.8610
224 Y A 0.0000
225 Q A -0.3286
226 P A -0.2069
227 Y A 0.4930
228 F A 0.0000
229 S A -0.3749
230 K A -0.9073
231 V A 0.6911
232 D A -1.6296
233 G A -0.7347
234 K A -0.4088
235 I A 0.0000
236 V A 0.4998
237 L A 0.0000
238 D A -2.1063
239 E A -2.4578
240 K A -1.9796
241 Y A 0.1360
242 L A 1.2157
243 V A 1.8233
244 R A -0.2607
245 T A -0.1773
246 P A 0.0000
247 A A 0.0249 mutated: SA247A
248 Q A 0.0000
249 M A 0.0680
250 P A -0.1924
251 L A 0.0000
252 I A 0.0000
253 K A -0.8625
254 T A -0.1767
255 I A 0.0000
256 C A 0.0000
257 E A -1.7923
258 Y A -0.1503
259 V A 0.0000
260 S A -0.5790
261 E A -2.0001
262 Q A -1.2555
263 F A 0.0000
264 A A -0.0311
265 P A -0.2903
266 S A -0.3315
267 K A -0.4302
268 A A -0.0625 mutated: NA268A
269 I A 0.0000
270 T A 0.0000
271 Q A 0.0000
272 V A 0.0000
273 I A 0.0000
274 W A 0.1290
275 E A 0.0000
276 V A 0.0000
277 V A 0.0000
278 R A 0.0000
279 Y A 0.0000
280 I A 0.0000
281 K A -0.2093
282 G A 0.0000
283 V A 0.0000
284 K A -0.5891
285 D A -0.8670
286 E A 0.0000
287 I A 0.0000
288 H A -0.9498
289 I A 0.0034
290 R A -0.2481
291 G A -0.8324
292 D A -2.0395
293 K A -1.2750
294 S A -0.2985
295 F A 0.3876
296 T A 0.0567
297 L A 0.2216
298 S A -0.0131
299 L A -0.0161
300 Q A -1.3993
301 E A -1.6570
302 Y A 0.0000
303 D A 0.0000
304 D A -1.2862
305 F A 0.0000
306 R A -0.3322
307 D A 0.0000
308 K A -0.6155
309 V A 0.0000
310 T A 0.0000
311 A A 0.0000
312 S A 0.0000
313 P A 0.0000
314 M A 0.0000
315 A A 0.0000
316 H A 0.0000
317 A A 0.0000
318 V A 0.0000
319 S A 0.0000
320 D A 0.0000
321 L A 0.0000
322 T A -0.0446
323 H A -0.4872
324 E A -2.1408
325 R A -1.8747
326 F A 0.0345
327 S A 0.0000
328 Y A -0.1068
329 E A -1.7789
330 A A 0.0000
331 Y A 0.0000
332 T A -0.1339
333 N A -0.4034
334 P A -0.3160
335 A A -0.0396
336 F A 0.0000
337 M A -0.0692
338 E A -1.1873
339 L A 0.0000
340 E A 0.0000
341 N A -0.3805
342 R A -0.3186
343 C A 0.0000
344 S A 0.0000
345 E A 0.0000
346 I A 0.0000
347 I A 0.0000
348 T A 0.0000
349 Y A 0.0000
350 F A 0.0000
351 N A -0.3337
352 D A 0.0000
353 V A 0.0000
354 C A 0.0000
355 T A 0.0000
356 S A 0.0000
357 D A -0.5418
358 R A -0.6463
359 E A -0.4370
360 R A -0.3557
361 L A 1.3879
362 D A -0.5315
363 E A -1.9808
364 D A -0.5418
365 P A -0.1330
366 F A 0.0000
367 N A 0.0000
368 S A 0.0000
369 V A 0.0000
370 F A 0.2727
371 I A 0.0000
372 L A 0.1901
373 M A -0.0883
374 D A -1.4703
375 L A 1.0694
376 D A -0.5828
377 P A -0.4429
378 S A -0.2263
379 L A -0.0670
380 N A -1.0463
381 F A 0.0332
382 A A -0.2251
383 K A -1.5526
384 S A 0.0000
385 C A 0.0000
386 D A -1.4167
387 V A -0.0225
388 V A 0.0000
389 V A -0.0681
390 E A -1.4750
391 H A -0.5422
392 A A 0.0000
393 Y A 0.0522
394 N A -1.0272
395 K A -0.3818
396 M A 0.0000
397 Q A -0.4587
398 A A -0.0879
399 F A 0.0000
400 L A -0.0366
401 K A -1.6077
402 L A -0.1611
403 K A -0.5542
404 E A -2.2057
405 E A -2.1529
406 I A 0.0000
407 L A -0.0004
408 E A -1.7983
409 S A -0.5423
410 A A -0.0680
411 S A -0.5349
412 D A -2.1472
413 E A -2.5655
414 E A -2.2453
415 E A -0.9697
416 R A -1.0258
417 L A 0.1690
418 A A 0.0000
419 L A 0.0000
420 A A -0.0795
421 R A -0.4964
422 M A 0.0000
423 I A 0.0000
424 K A -1.5640
425 T A 0.0000
426 R A 0.0000
427 E A 0.0000
428 D A -0.3274
429 S A 0.0000
430 L A 0.0000
431 I A 0.0000
432 G A 0.0000
433 Y A 0.1315
434 V A 0.0000
435 L A 0.0000
436 H A 0.0000
437 E A 0.0000
438 V A 0.0000
439 C A 0.0000
440 C A 0.0000
441 V A 0.0000
442 E A -0.6882
443 D A -1.8670
444 G A -0.3541
445 Y A 0.1217
446 A A 0.0000
447 R A -0.3172
448 D A -0.2872
449 H A -0.2822
450 K A 0.0000
451 P A -0.1835
452 L A 0.6398
453 M A 0.0000
454 K A -0.5485
455 A A -0.0112
456 F A 0.2668
457 L A 0.0000
458 E A -0.6460
459 E A -1.9494
460 E A -0.7278
461 I A 0.0000
462 T A -0.3286
463 K A -1.7119
464 S A -0.3607
465 L A 0.0000
466 A A -0.2315
467 E A -1.5825
468 K A -0.7518
469 V A -0.0475
470 K A -1.4081
471 F A 1.4635
472 N A -0.4275
473 P A -0.1789
474 V A 1.6334
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Laboratory of Theory of Biopolymers 2018