Project name: 414d7e0a248d25c [mutate: AT5A, QK21A, MV26A]

Status: done

Started: 2025-12-31 01:54:04
Chain sequence(s) A: MNFGAFSINPAMMAAAQAALQSSWGMMGMLASQ
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 QK21A,AT5A,MV26A
Energy difference between WT (input) and mutated protein (by FoldX) 1.29895 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]                                                (00:00:01)
[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)
[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                                                       (00:00:09)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:01)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/73ec19bae2d9b58/tmp/folded.pdb                (00:01:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:26)
Show buried residues
Minimal score value
-0.8952
Maximal score value
2.349
Average score
0.8043
Total score value
26.5412
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
1 M A 0.8827
2 N A 0.2493
3 F A 1.9748
4 G A 1.2000
5 T A 1.2022 mutated: AT5A
6 F A 1.7392
7 S A 1.4153
8 I A 2.1685
9 N A 0.9337
10 P A 0.5231
11 A A 0.4449
12 M A 0.7996
13 M A 0.9361
14 A A 0.3656
15 A A 0.1587
16 A A 0.0807
17 Q A -0.5345
18 A A -0.3670
19 A A -0.1240
20 L A 0.1866
21 K A -0.8952 mutated: QK21A
22 S A -0.1336
23 S A 0.6527
24 W A 1.5095
25 G A 0.9913
26 V A 2.2318 mutated: MV26A
27 M A 2.3490
28 G A 1.3174
29 M A 1.9262
30 L A 2.0277
31 A A 0.9624
32 S A 0.0512
33 Q A -0.6847
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 1.906 4.9023 View CSV PDB
4.5 1.9072 4.9023 View CSV PDB
5.0 1.911 4.9023 View CSV PDB
5.5 1.9214 4.9023 View CSV PDB
6.0 1.9454 4.9023 View CSV PDB
6.5 1.9866 4.9023 View CSV PDB
7.0 2.0405 4.9023 View CSV PDB
7.5 2.1004 4.9023 View CSV PDB
8.0 2.1624 4.9023 View CSV PDB
8.5 2.2249 4.9023 View CSV PDB
9.0 2.2871 4.9023 View CSV PDB