Project name: 2802a69d134932f [mutate: DI3A]

Status: done

Started: 2025-03-04 06:53:42
Chain sequence(s) A: LADTIRGNWKGGKACISEKFSKILIR
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 DI3A
Energy difference between WT (input) and mutated protein (by FoldX) 1.12153 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                                                       (00:00:25)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:32)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/75165474356c2a7/tmp/folded.pdb                (00:00:32)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:00)
Show buried residues
Minimal score value
-2.5635
Maximal score value
2.6705
Average score
-0.0005
Total score value
-0.014
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 L A 2.4152
2 A A 1.9153
3 I A 2.2213 mutated: DI3A
4 T A 1.5050
5 I A 1.5705
6 R A -0.6630
7 G A -0.9827
8 N A -1.6052
9 W A -1.4447
10 K A -2.5635
11 G A -1.8734
12 G A -1.2582
13 K A -1.8886
14 A A -0.8527
15 C A -0.1717
16 I A 0.4011
17 S A -0.5603
18 E A -1.6500
19 K A -1.1070
20 F A 1.1786
21 S A 0.4170
22 K A -0.9022
23 I A 1.8035
24 L A 2.6705
25 I A 1.8359
26 R A -0.4247
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 0.1625 3.2873 View CSV PDB
4.5 0.1253 3.2873 View CSV PDB
5.0 0.0766 3.2873 View CSV PDB
5.5 0.0411 3.2873 View CSV PDB
6.0 0.0551 3.2873 View CSV PDB
6.5 0.1489 3.2873 View CSV PDB
7.0 0.3219 3.2873 View CSV PDB
7.5 0.5461 3.3568 View CSV PDB
8.0 0.7933 3.5482 View CSV PDB
8.5 1.0484 3.7429 View CSV PDB
9.0 1.3041 3.9374 View CSV PDB