Project name: MAPK6_Cdom-10A

Status: done

Started: 2026-03-27 18:03:35
Chain sequence(s) A: MAEKFESLMNIHGFDLGSRYMDLKPLGCGGNGLVFSAVDNDCDKRVAIKKIVLTDPQSVKHALREIKIIRRLDHDNIVKVFEILGPSGSQLTDDVGSLILLMDETHSHIYNWERYHDCQFSEHDWPVHNNFDIDEVQLDPRALSDVTDEEEVQVDPRKYLDGDREKYLEDPAFDTNYSTEPCWQYSDHHENKYCDLECSHTCNYKTRSSSYLDNLVWRESEVNHYYEPKLIIDLSNWKEQSKEKSDKKGKSKCERNGLVKAQIALEEASQQLAGKEREKNQGFDFDSFIAGTIQLSSQHEPTDVVDKLNDLNSSVSQLELKSLISKSVSQEKQEKGMANLAQLEALYQSSWDSQFVSGGEDCFFINQFCEVRKDEQVEKENTYTSYLDKFFSRKEDTEMLETEPVEDGKLGERGHEEGFLNNSGEFLFNKQLESIGIPQFHSPVGSPLKSIQATLTPSAMKSSPQIPHQTYSSILKHL
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage No
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-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:10:12)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f0fbf89eeb02f50/tmp/folded.pdb                (00:10:12)
[INFO]       Main:     Simulation completed successfully.                                          (00:12:17)
Show buried residues

Minimal score value
-5.3096
Maximal score value
3.3846
Average score
-0.9944
Total score value
-475.303

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 -0.1651
2 A A -1.1542
3 E A -2.7626
4 K A -2.6450
5 F A -1.6809
6 E A -2.5887
7 S A -1.6946
8 L A -0.5397
9 M A -1.1892
10 N A -1.3659
11 I A 1.0073
12 H A -0.2021
13 G A -0.9493
14 F A 0.0000
15 D A -2.4976
16 L A 0.0000
17 G A -1.2454
18 S A -0.9352
19 R A -1.3685
20 Y A 0.0000
21 M A -0.8980
22 D A -1.7361
23 L A -1.3261
24 K A -1.7916
25 P A -0.5358
26 L A -0.0974
27 G A -0.0354
28 C A 0.5358
29 G A -0.4470
30 G A -0.9723
31 N A -1.2353
32 G A -0.4153
33 L A 0.1259
34 V A 0.0000
35 F A 0.0000
36 S A 0.0000
37 A A 0.0000
38 V A -1.7867
39 D A 0.0000
40 N A -2.9234
41 D A -3.3454
42 C A 0.0000
43 D A -3.0162
44 K A -2.2616
45 R A -1.7914
46 V A 0.0000
47 A A 0.0000
48 I A 0.0000
49 K A -0.2605
50 K A -0.2009
51 I A 0.0000
52 V A 1.0018
53 L A -0.0357
54 T A -0.1910
55 D A -1.2136
56 P A -1.5704
57 Q A -2.2104
58 S A -1.6209
59 V A -1.4144
60 K A -3.1495
61 H A -3.2407
62 A A 0.0000
63 L A -2.0762
64 R A -3.3445
65 E A -3.1467
66 I A 0.0000
67 K A -2.5702
68 I A -1.2732
69 I A -1.6794
70 R A -2.3536
71 R A -2.5284
72 L A -1.8574
73 D A -3.1375
74 H A -3.0711
75 D A -3.1579
76 N A -2.2304
77 I A -1.2624
78 V A -0.9162
79 K A -1.8553
80 V A -0.5831
81 F A -0.5090
82 E A -0.4643
83 I A -0.0849
84 L A -0.2452
85 G A 0.0000
86 P A -0.8985
87 S A -1.3614
88 G A -1.0736
89 S A -1.0240
90 Q A -1.1761
91 L A -0.9376
92 T A -1.6377
93 D A -2.5019
94 D A -2.6228
95 V A -1.0062
96 G A -0.5856
97 S A 0.0000
98 L A 0.0000
99 I A 0.0000
100 L A 0.0000
101 L A 0.0000
102 M A 0.0000
103 D A -0.8076
104 E A -0.9902
105 T A -0.6866
106 H A -0.7385
107 S A -0.3536
108 H A -0.8208
109 I A 0.1715
110 Y A 0.0402
111 N A -1.4927
112 W A -1.5845
113 E A -2.9990
114 R A -2.8667
115 Y A -1.3340
116 H A -2.0574
117 D A -2.2748
118 C A -0.9613
119 Q A -0.9048
120 F A 0.0946
121 S A -1.3621
122 E A -2.2364
123 H A -2.2582
124 D A -2.0299
125 W A -0.0039
126 P A 0.1813
127 V A 0.7750
128 H A -0.7110
129 N A -1.6879
130 N A -1.1598
131 F A 0.2277
132 D A -1.0286
133 I A 0.3435
134 D A -1.6274
135 E A -1.7511
136 V A 0.4054
137 Q A -0.6058
138 L A 0.3876
139 D A -0.8885
140 P A -1.0832
141 R A -1.6598
142 A A -0.5107
143 L A 0.5045
144 S A -0.2764
145 D A -0.8679
146 V A 0.3803
147 T A -1.0610
148 D A -3.1432
149 E A -3.6809
150 E A -3.6727
151 E A -2.6030
152 V A 0.0169
153 Q A -0.3969
154 V A 0.5784
155 D A -0.7806
156 P A -1.0910
157 R A -2.1738
158 K A -1.8122
159 Y A -0.0278
160 L A 0.0089
161 D A -2.0819
162 G A -2.2444
163 D A -3.9962
164 R A -4.1916
165 E A -3.6148
166 K A -2.5904
167 Y A -0.2062
168 L A 0.1510
169 E A -1.8763
170 D A -1.9877
171 P A -1.1244
172 A A -0.2121
173 F A 0.6427
174 D A -1.0819
175 T A -0.7915
176 N A -0.9778
177 Y A 0.1065
178 S A -0.4551
179 T A -0.8622
180 E A -1.5303
181 P A -0.6482
182 C A 0.5418
183 W A 0.9923
184 Q A -0.0759
185 Y A 0.3574
186 S A -1.0180
187 D A -2.7183
188 H A -2.9767
189 H A -3.5988
190 E A -3.7231
191 N A -3.0367
192 K A -2.5372
193 Y A -0.0464
194 C A -0.2634
195 D A -1.1742
196 L A 0.3628
197 E A -1.2418
198 C A -0.6822
199 S A -0.6489
200 H A -1.8065
201 T A -0.9031
202 C A -1.5955
203 N A -2.1953
204 Y A 0.0000
205 K A -2.7344
206 T A -2.1377
207 R A -2.7455
208 S A -1.5795
209 S A -1.3629
210 S A -1.1948
211 Y A -0.5344
212 L A 0.0000
213 D A -1.8328
214 N A -1.1062
215 L A 0.1043
216 V A 1.1607
217 W A 0.3626
218 R A -1.9040
219 E A -2.3892
220 S A -2.1219
221 E A -2.2578
222 V A -0.2634
223 N A -0.8691
224 H A -0.5670
225 Y A 0.8820
226 Y A 0.3786
227 E A -1.3700
228 P A -0.7091
229 K A -0.6685
230 L A 1.6159
231 I A 2.7920
232 I A 2.4988
233 D A 0.4967
234 L A 1.2336
235 S A -0.2283
236 N A -1.0535
237 W A -0.3047
238 K A -2.3319
239 E A -3.2089
240 Q A -3.5219
241 S A -3.1696
242 K A -4.1050
243 E A -4.4049
244 K A -4.4402
245 S A -3.3329
246 D A -4.0341
247 K A -3.9572
248 K A -3.6517
249 G A -2.6540
250 K A -3.0276
251 S A -2.6969
252 K A -3.2145
253 C A -2.0403
254 E A -3.0263
255 R A -3.2647
256 N A -2.5409
257 G A -1.6152
258 L A 0.2974
259 V A 0.7462
260 K A -0.6647
261 A A -0.0341
262 Q A 0.0956
263 I A 0.8718
264 A A 0.0137
265 L A -0.0045
266 E A -2.0950
267 E A -2.4003
268 A A -1.2339
269 S A -1.4017
270 Q A -2.6651
271 Q A -2.4727
272 L A -1.3669
273 A A -2.2819
274 G A -2.9969
275 K A -4.0591
276 E A -4.8771
277 R A -5.2453
278 E A -5.3096
279 K A -5.0417
280 N A -4.6445
281 Q A -3.8567
282 G A -2.1193
283 F A 0.6794
284 D A -0.5701
285 F A 1.2936
286 D A -0.6163
287 S A 0.2485
288 F A 1.6360
289 I A 1.3429
290 A A 0.9611
291 G A 0.9149
292 T A 1.2644
293 I A 1.9250
294 Q A 0.2811
295 L A 0.9633
296 S A 0.1723
297 S A -0.7829
298 Q A -1.8999
299 H A -2.4034
300 E A -2.8217
301 P A -1.6207
302 T A -1.0864
303 D A -1.3542
304 V A 0.7233
305 V A 0.6501
306 D A -1.8358
307 K A -1.6600
308 L A -0.3069
309 N A -1.9957
310 D A -2.2644
311 L A -0.2733
312 N A -1.1579
313 S A -0.8694
314 S A -0.1171
315 V A 1.2146
316 S A -0.2166
317 Q A -0.4778
318 L A 0.7120
319 E A -0.3969
320 L A 0.7480
321 K A -0.5611
322 S A -0.1451
323 L A 1.2806
324 I A 1.6495
325 S A 0.1859
326 K A -1.2940
327 S A -0.6786
328 V A -0.4886
329 S A -2.2190
330 Q A -3.8391
331 E A -4.5553
332 K A -4.3818
333 Q A -4.0838
334 E A -4.4371
335 K A -4.1192
336 G A -2.5862
337 M A -0.8903
338 A A -1.1379
339 N A -1.4498
340 L A 0.2205
341 A A -0.1417
342 Q A -0.5937
343 L A 0.2643
344 E A -1.0194
345 A A -0.2063
346 L A 0.9847
347 Y A 0.6397
348 Q A -0.7647
349 S A -0.6619
350 S A -0.1939
351 W A 0.1327
352 D A -1.1599
353 S A -0.5897
354 Q A -0.2173
355 F A 1.7874
356 V A 1.7978
357 S A 0.5727
358 G A -0.8424
359 G A -1.6976
360 E A -2.6223
361 D A -1.6564
362 C A 1.0378
363 F A 2.7554
364 F A 3.3846
365 I A 3.0346
366 N A 0.4168
367 Q A -0.1011
368 F A 1.7022
369 C A 0.5623
370 E A -1.0986
371 V A -0.2166
372 R A -2.8400
373 K A -3.8552
374 D A -3.9152
375 E A -3.7037
376 Q A -2.5391
377 V A -1.0579
378 E A -2.9507
379 K A -3.5436
380 E A -3.4132
381 N A -2.5345
382 T A -0.8605
383 Y A 0.6033
384 T A 0.0790
385 S A 0.5296
386 Y A 1.4785
387 L A 1.2703
388 D A -0.5068
389 K A -0.7111
390 F A 1.5475
391 F A 0.8749
392 S A -1.4944
393 R A -3.2077
394 K A -3.9408
395 E A -4.3237
396 D A -3.8630
397 T A -2.1242
398 E A -1.9112
399 M A 0.1128
400 L A 0.4133
401 E A -1.5894
402 T A -1.1210
403 E A -2.0433
404 P A -1.1757
405 V A -0.1446
406 E A -2.1941
407 D A -2.9423
408 G A -2.0390
409 K A -1.6618
410 L A -0.0101
411 G A -1.2955
412 E A -2.7532
413 R A -3.3088
414 G A -2.6996
415 H A -2.9561
416 E A -3.4494
417 E A -2.7257
418 G A -0.4594
419 F A 1.8109
420 L A 1.4861
421 N A -0.7887
422 N A -1.8016
423 S A -1.7313
424 G A -1.3733
425 E A -0.8557
426 F A 2.0503
427 L A 2.6158
428 F A 2.0224
429 N A -0.6384
430 K A -2.2121
431 Q A -1.8546
432 L A -0.2933
433 E A -1.3108
434 S A 0.2302
435 I A 1.8829
436 G A 1.0882
437 I A 1.9641
438 P A 0.4702
439 Q A -0.1647
440 F A 0.9885
441 H A -0.4930
442 S A -0.1565
443 P A 0.1931
444 V A 1.3219
445 G A 0.1772
446 S A 0.1120
447 P A -0.0907
448 L A 0.7059
449 K A -0.7255
450 S A 0.0049
451 I A 1.0691
452 Q A -0.2637
453 A A 0.3594
454 T A 0.5843
455 L A 1.2603
456 T A 0.4979
457 P A 0.1376
458 S A -0.0753
459 A A -0.0713
460 M A 0.0912
461 K A -1.3811
462 S A -1.0771
463 S A -0.7761
464 P A -0.7106
465 Q A -0.6134
466 I A 0.8441
467 P A -0.4292
468 H A -1.2234
469 Q A -1.2217
470 T A -0.3933
471 Y A 0.9779
472 S A 0.7806
473 S A 1.1353
474 I A 2.2137
475 L A 1.6339
476 K A -0.5548
477 H A -0.3287
478 L A 0.9030
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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 -0.4002 8.0476 View CSV PDB
4.5 -0.5428 8.0126 View CSV PDB
5.0 -0.7227 7.9639 View CSV PDB
5.5 -0.9052 7.9081 View CSV PDB
6.0 -1.0553 7.8495 View CSV PDB
6.5 -1.1513 7.7899 View CSV PDB
7.0 -1.1943 7.7302 View CSV PDB
7.5 -1.202 7.6706 View CSV PDB
8.0 -1.1906 7.6118 View CSV PDB
8.5 -1.1646 7.5555 View CSV PDB
9.0 -1.1202 7.5056 View CSV PDB