Project name: MAPK6-FL-5A

Status: done

Started: 2026-03-27 16:24:04
Chain sequence(s) A: MAEKFESLMNIHGFDLGSRYMDLKPLGCGGNGLVFSAVDNDCDKRVAIKKIVLTDPQSVKHALREIKIIRRLDHDNIVKVFEILGPSGSQLTDDVGSLTELNSVYIVQEYMETDLANVLEQGPLLEEHARLFMYQLLRGLKYIHSANVLHRDLKPANLFINTEDLVLKIGDFGLARIMDPHYSHKGHLSEGLVTKWYRSPRLLLSPNNYTKAIDMWAAGCIFAEMLTGKTLFAGAHELEQMQLILESIPVVHEEDRQELLSVIPVYIRNDMTEPHKPLTQLLPGISREALDFLEQILTFSPMDRLTAEEALSHPYMSIYSFPMDEPISSHPFHIEDEVDDILLMDETHSHIYNWERYHDCQFSEHDWPVHNNFDIDEVQLDPRALSDVTDEEEVQVDPRKYLDGDREKYLEDPAFDTNYSTEPCWQYSDHHENKYCDLECSHTCNYKTRSSSYLDNLVWRESEVNHYYEPKLIIDLSNWKEQSKEKSDKKGKSKCERNGLVKAQIALEEASQQLAGKEREKNQGFDFDSFIAGTIQLSSQHEPTDVVDKLNDLNSSVSQLELKSLISKSVSQEKQEKGMANLAQLEALYQSSWDSQFVSGGEDCFFINQFCEVRKDEQVEKENTYTSYLDKFFSRKEDTEMLETEPVEDGKLGERGHEEGFLNNSGEFLFNKQLESIGIPQFHSPVGSPLKSIQATLTPSAMKSSPQIPHQTYSSILKHLN
input PDB
Selected Chain(s) A
Distance of aggregation 5 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage A: MAEKFESLMNIHGFDLGSRYMDLKPLGCGGNGLVFSAVDNDCDKRVAIKKIVLTDPQSVKHALREIKIIRRLDHDNIVKVFEILGPSGSQLTDDVGSLTELNSVYIVQEYMETDLANVLEQGPLLEEHARLFMYQLLRGLKYIHSANVLHRDLKPANLFINTEDLVLKIGDFGLARIMDPHYSHKGHLSEGLVTKWYRSPRLLLSPNNYTKAIDMWAAGCIFAEMLTGKTLFAGAHELEQMQLILESIPVVHEEDRQELLSVIPVYIRNDMTEPHKPLTQLLPGISREALDFLEQILTFSPMDRLTAEEALSHPYMSIYSFPMDEPISSHPFHIEDEVDDILLMDETHSHI

YNWERYHDCQFSEHDWPVHNNFDIDEVQLDPRALSDVTDEEEVQVDPRKYLDGDREKYLEDPAFDTNYSTEPCWQYSDHHENKYCDLECSHTCNYKTRSSSYLDNLVWRESEVNHYYEPKLIIDLSNWKEQSKEKSDKKGKSKCERNGLVKAQIALEEASQQLAG

KEREKNQGFDFDSFIAGTIQLSSQHEPTDVVDKLNDLNSSVSQLELKSLISKSVSQEKQEKGMANLAQLEALYQS

SWDSQFVSGGEDCFFINQFCEVRKDEQVEKENTYTSYLDKFFSRKEDTEMLETEPVEDGKLGERGHEEGFLNNSGEFLFNKQLESIGIPQFHSPVGSPLKSIQATLTPSAMKSSPQIPHQTYSSILKHLN


(Red indicates removed residues)
Dynamic mode No
Automated mutations No
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]       PDB:      Running AlphaCutter                                                         (00:00:01)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:15)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:15)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:08:57)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/eeeabdeefeb8ac0/tmp/folded.pdb                (00:08:57)
[INFO]       Main:     Simulation completed successfully.                                          (00:11:57)
Show buried residues

Minimal score value
-2.4914
Maximal score value
2.2536
Average score
-0.2989
Total score value
-127.3103

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan4D score mutation
1 M A 1.0638
2 A A -0.0432
3 E A -2.1135
4 K A -1.9716
5 F A -0.2952
6 E A -1.7851
7 S A -0.3903
8 L A 0.5214
9 M A 0.0065
10 N A -0.8788
11 I A 1.7425
12 H A -0.1037
13 G A -0.4396
14 F A -0.0058
15 D A -0.9616
16 L A 0.0000
17 G A -0.5410
18 S A -0.4129
19 R A -0.6919
20 Y A 0.0000
21 M A 0.7201
22 D A -0.6851
23 L A -0.0206
24 K A -1.3353
25 P A -0.2016
26 L A 0.8046
27 G A 0.1190
28 C A 0.6156
29 G A -0.4179
30 G A -0.6961
31 N A -0.9138
32 G A -0.2411
33 L A 0.0000
34 V A 0.4209
35 F A 0.0000
36 S A 0.0000
37 A A 0.0000
38 V A 0.1194
39 D A 0.0000
40 N A -1.2428
41 D A -1.8756
42 C A -0.1979
43 D A -2.0174
44 K A -2.1361
45 R A -0.9013
46 V A 0.0000
47 A A 0.0000
48 I A 0.0000
49 K A 0.0000
50 K A 0.0000
51 I A 0.0000
52 V A 1.0474
53 L A 0.0000
54 T A -0.1930
55 D A -0.7268
56 P A -0.5901
57 Q A -1.3168
58 S A -0.2698
59 V A 0.0543
60 K A -0.7761
61 H A -0.4486
62 A A 0.0000
63 L A 0.0000
64 R A 0.0000
65 E A 0.0000
66 I A 0.0000
67 K A -0.7425
68 I A 0.0000
69 I A 0.0000
70 R A -1.9395
71 R A -0.8633
72 L A 0.0000
73 D A -1.8088
74 H A -0.7517
75 D A -1.8087
76 N A 0.0000
77 I A 0.0000
78 V A 0.0000
79 K A -0.9877
80 V A 0.2981
81 F A 1.8171
82 E A 0.1238
83 I A 0.0000
84 L A 0.0000
85 G A 0.0000
86 P A -0.0869
87 S A -0.4095
88 G A -0.2620
89 S A -0.3968
90 Q A -1.1877
91 L A -0.0228
92 T A -0.3521
93 D A -2.1212
94 D A -2.0675
95 V A -0.1579
96 G A -0.3075
97 S A -0.1284
98 L A 0.0000
99 T A -0.3522
100 E A -1.7752
101 L A -0.2879
102 N A -1.2229
103 S A 0.0000
104 V A 0.0000
105 Y A 0.0000
106 I A 0.0000
107 V A 0.0000
108 Q A -0.1712
109 E A -0.1672
110 Y A 0.4955
111 M A 0.0000
112 E A -1.8224
113 T A -0.3901
114 D A -0.2018
115 L A 0.0000
116 A A -0.1668
117 N A -0.9895
118 V A 0.0428
119 L A 0.0000
120 E A -2.0342
121 Q A -1.5422
122 G A -0.3698
123 P A -0.2474
124 L A 0.4477
125 L A 1.5179
126 E A -0.3731
127 E A -1.6975
128 H A -0.6171
129 A A 0.0000
130 R A -0.2295
131 L A 0.2073
132 F A 0.0000
133 M A 0.0000
134 Y A 0.0000
135 Q A 0.0000
136 L A 0.0000
137 L A 0.0000
138 R A -0.1873
139 G A 0.0000
140 L A 0.0000
141 K A -0.1744
142 Y A 0.0000
143 I A 0.0000
144 H A 0.0000
145 S A -0.0389
146 A A 0.0000
147 N A -0.2695
148 V A 0.0000
149 L A 0.0000
150 H A 0.0000
151 R A -0.2321
152 D A -0.3270
153 L A 0.0000
154 K A -0.3127
155 P A 0.0000
156 A A 0.0282
157 N A 0.0000
158 L A 0.0000
159 F A 0.3244
160 I A 0.0000
161 N A -0.3121
162 T A -0.3903
163 E A -2.1516
164 D A -2.0379
165 L A 0.1883
166 V A 0.4420
167 L A 0.0000
168 K A -0.1800
169 I A 0.0000
170 G A 0.0000
171 D A -0.7575
172 F A 0.0000
173 G A -0.0130
174 L A 0.3016
175 A A 0.0000
176 R A 0.0000
177 I A 0.0000
178 M A 0.1170
179 D A -0.2529
180 P A -0.4736
181 H A -0.7987
182 Y A 1.0980
183 S A 0.0060
184 H A -0.4583
185 K A -1.8056
186 G A -0.9151
187 H A -0.8365
188 L A 0.0755
189 S A -0.4945
190 E A -1.9415
191 G A -0.5165
192 L A 1.5358
193 V A 0.6658
194 T A -0.0107
195 K A -0.1620
196 W A 0.5249
197 Y A 0.1926
198 R A -0.1854
199 S A 0.0000
200 P A 0.0000
201 R A -0.2405
202 L A 0.0000
203 L A 0.2295
204 L A 0.2691
205 S A -0.0256
206 P A -0.4094
207 N A -1.1567
208 N A -1.1618
209 Y A -0.0151
210 T A -0.0829
211 K A -0.5744
212 A A 0.0000
213 I A 0.0000
214 D A 0.0000
215 M A 0.0000
216 W A 0.0000
217 A A 0.0000
218 A A 0.0000
219 G A 0.0000
220 C A 0.0000
221 I A 0.0000
222 F A 0.0000
223 A A 0.0000
224 E A 0.0000
225 M A 0.0000
226 L A 0.1712
227 T A -0.0245
228 G A -0.4209
229 K A -1.7140
230 T A -0.2930
231 L A 0.1882
232 F A 0.0000
233 A A 0.0448
234 G A 0.0000
235 A A -0.0755
236 H A -0.9394
237 E A -1.1486
238 L A 0.3213
239 E A -0.5884
240 Q A 0.0000
241 M A 0.0000
242 Q A -0.2407
243 L A 0.4980
244 I A 0.0000
245 L A 0.0000
246 E A -1.0922
247 S A 0.0000
248 I A 0.0000
249 P A -0.0668
250 V A 0.0000
251 V A 1.7043
252 H A -0.3448
253 E A -2.0053
254 E A -2.1030
255 D A 0.0000
256 R A -0.5850
257 Q A -1.1946
258 E A -0.7994
259 L A 0.0000
260 L A 0.2165
261 S A 0.1081
262 V A 1.3777
263 I A 0.4402
264 P A 0.1641
265 V A 1.9014
266 Y A 1.3249
267 I A 0.1946
268 R A -1.1591
269 N A -1.7683
270 D A -1.9845
271 M A 0.0000
272 T A -0.4017
273 E A -1.8372
274 P A -0.5345
275 H A -1.1267
276 K A -0.9267
277 P A -0.2317
278 L A 0.0000
279 T A -0.2671
280 Q A -1.1258
281 L A 0.2395
282 L A 0.0000
283 P A -0.3391
284 G A -0.4598
285 I A 0.1988
286 S A -0.3377
287 R A -2.1857
288 E A -2.1556
289 A A 0.0000
290 L A 0.0000
291 D A -1.3790
292 F A 0.0000
293 L A 0.0000
294 E A -1.5955
295 Q A -0.7557
296 I A 0.0000
297 L A 0.0000
298 T A -0.0091
299 F A 0.0000
300 S A -0.0205
301 P A 0.0000
302 M A 0.8113
303 D A -1.1538
304 R A 0.0000
305 L A 0.1739
306 T A -0.0051
307 A A 0.0000
308 E A -2.0714
309 E A -1.7736
310 A A 0.0000
311 L A 0.0000
312 S A -0.2129
313 H A 0.0000
314 P A -0.2549
315 Y A 0.0000
316 M A 0.0000
317 S A 0.1471
318 I A 2.0200
319 Y A 0.6015
320 S A 0.2932
321 F A 1.6802
322 P A 0.2438
323 M A 0.7194
324 D A -1.4051
325 E A 0.0000
326 P A 0.1804
327 I A 1.7136
328 S A 0.0000
329 S A -0.3909
330 H A -1.0743
331 P A -0.4334
332 F A 0.0000
333 H A -0.9433
334 I A -0.2710
335 E A -1.8692
336 D A -1.1247
337 E A -0.2601
338 V A -0.1313
339 D A -1.7625
340 D A -0.3826
341 I A 0.7058
342 L A 1.7251
343 L A 1.4028
344 M A 0.0000
345 D A -2.1154
346 E A -2.1474
347 T A -0.5078
348 H A -0.8574
349 S A -0.5354
350 H A -0.6700
351 I A 1.8363
517 K A -2.0265
518 E A -2.4509
519 R A -2.4914
520 E A -2.4629
521 K A -2.2698
522 N A -1.8127
523 Q A -1.5245
524 G A -0.3296
525 F A 1.5326
526 D A -1.0865
527 F A 1.2953
528 D A -1.4795
529 S A -0.2673
530 F A 1.5522
531 I A 1.0132
532 A A 0.1458
533 G A -0.2519
534 T A 0.2785
535 I A 1.7903
536 Q A -0.5578
537 L A 1.2949
538 S A 0.0310
539 S A -0.4258
540 Q A -1.4070
541 H A -1.5293
542 E A -2.0421
543 P A -0.5945
544 T A -0.4334
545 D A -1.5734
546 V A 1.1412
547 V A 0.8910
548 D A -1.9157
549 K A -1.9106
550 L A 0.1664
551 N A -1.6160
552 D A -1.8412
553 L A 0.4897
554 N A -1.1840
555 S A -0.4705
556 S A -0.0479
557 V A 0.6029
558 S A -0.2678
559 Q A -0.8909
560 L A 1.0176
561 E A -1.2649
562 L A 0.9188
563 K A -1.4620
564 S A -0.2441
565 L A 1.8744
566 I A 2.2536
567 S A -0.1553
568 K A -1.7782
569 S A -0.2105
570 V A 1.6969
571 S A -0.0175
572 Q A -1.0410
573 E A -2.2452
574 K A -2.2096
575 Q A -1.6467
576 E A -2.3027
577 K A -2.0745
578 G A -0.4497
579 M A 0.8928
580 A A -0.0303
581 N A -1.0025
582 L A 1.3080
583 A A 0.1085
584 Q A -0.9815
585 L A 0.4439
586 E A -1.6345
587 A A 0.0084
588 L A 1.7919
589 Y A 1.3760
590 Q A -1.0052
591 S A -0.4501
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Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.1303 4.1607 View CSV PDB
4.5 -0.1702 4.079 View CSV PDB
5.0 -0.2198 4.0102 View CSV PDB
5.5 -0.2706 4.0102 View CSV PDB
6.0 -0.3147 4.0102 View CSV PDB
6.5 -0.347 4.0102 View CSV PDB
7.0 -0.367 4.0102 View CSV PDB
7.5 -0.378 4.0102 View CSV PDB
8.0 -0.3832 4.0102 View CSV PDB
8.5 -0.3837 4.0102 View CSV PDB
9.0 -0.3785 4.0102 View CSV PDB