Project name: 70cba65b56dc4a0 [mutate: SR357A] [mutate: WD319A, SC362A, GC359A]

Status: done

Started: 2026-03-30 08:24:57
Chain sequence(s) A: TTPIVHLKGDANTLKCLRYRFKKHCTLYTAVSSTWHWTAIVTLTYDSEWQRDQFLSQVKIPKTITVRTGFMS
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
Mutated residues GC359A,SC362A,WD319A
Energy difference between WT (input) and mutated protein (by FoldX) 2.03188 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]                                                (00:00:00)
[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)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:01)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:00:25)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:41)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/fbc3d9799ca28ce/tmp/folded.pdb                (00:00:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:06)
Show buried residues
Minimal score value
-2.6518
Maximal score value
2.0082
Average score
-0.7138
Total score value
-51.3942
Download the table (csv)

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
283 T A 0.3648
284 T A 0.1959
285 P A 0.0000
286 I A 0.0000
287 V A 0.0000
288 H A -0.8281
289 L A 0.0000
290 K A -1.5282
291 G A -1.4332
292 D A -2.2047
293 A A -1.6719
294 N A -1.9865
295 T A -1.2841
296 L A 0.0000
297 K A -1.2934
298 C A -0.3948
299 L A 0.0000
300 R A -0.9744
301 Y A -0.4487
302 R A -2.0795
303 F A 0.0000
304 K A -2.4377
305 K A -2.6518
306 H A -1.6203
307 C A -0.6317
308 T A -0.2772
309 L A -0.6023
310 Y A 0.0000
311 T A -0.3315
312 A A 0.1032
313 V A 0.1702
314 S A 0.0644
315 S A -0.1630
316 T A -0.4188
317 W A -0.4961
318 H A -1.7307
319 D A -2.1998 mutated: WD319A
320 T A -1.1413
329 A A -1.3500
330 I A 0.0000
331 V A 0.0000
332 T A -0.2655
333 L A 0.0000
334 T A -0.1961
335 Y A 0.0000
336 D A -2.0064
337 S A -1.5082
338 E A -1.4556
339 W A -0.2570
340 Q A -0.9283
341 R A -1.2790
342 D A -1.1482
343 Q A -0.9711
344 F A 0.0000
345 L A -0.4585
346 S A -1.1605
347 Q A -1.6814
348 V A -1.5578
349 K A -2.1021
350 I A -1.0405
351 P A -1.1655
352 K A -1.8666
353 T A -1.2043
354 I A 0.0000
355 T A -1.0993
356 V A -0.8740
357 R A -1.6963
358 T A -0.2921
359 C A 1.0555 mutated: GC359A
360 F A 2.0082
361 M A 1.7229
362 C A 1.3147 mutated: SC362A
Download PDB file
View in 3Dmol

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 likely a peptide. Results may be inaccurate. The input structure is partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.7384 4.6293 View CSV PDB
4.5 -0.7976 4.6059 View CSV PDB
5.0 -0.8601 4.5731 View CSV PDB
5.5 -0.9124 4.5363 View CSV PDB
6.0 -0.9389 4.5013 View CSV PDB
6.5 -0.9301 4.4738 View CSV PDB
7.0 -0.8927 4.4575 View CSV PDB
7.5 -0.8412 4.4504 View CSV PDB
8.0 -0.782 4.4478 View CSV PDB
8.5 -0.7136 4.4469 View CSV PDB
9.0 -0.6332 4.4466 View CSV PDB