Project name: 5d8b760c5fba5f8

Status: done

Started: 2025-05-06 19:26:49
Chain sequence(s) A: MTYKLILNGKTLKGETTTEAVDAATAEKVFKQYANDNGVDGEWTYDDATKTFTVTE
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)
[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]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:26)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5d8b760c5fba5f8/tmp/folded.pdb                (00:01:26)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:52)
Show buried residues
Minimal score value
-3.7529
Maximal score value
1.1195
Average score
-1.4356
Total score value
-80.3935
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 0.6354
2 T A -0.5690
3 Y A 0.0000
4 K A -1.7966
5 L A 0.0000
6 I A -1.1132
7 L A 0.0000
8 N A -1.8715
9 G A -2.5398
10 K A -2.4413
11 T A -1.2565
12 L A -1.3013
13 K A -2.3569
14 G A -1.6787
15 E A -2.3488
16 T A -1.0677
17 T A -1.2071
18 T A 0.0000
19 E A -1.3795
20 A A 0.0000
21 V A 1.1195
22 D A -0.4211
23 A A -0.8018
24 A A -0.7777
25 T A -1.1179
26 A A 0.0000
27 E A -2.3304
28 K A -2.5182
29 V A -1.4486
30 F A 0.0000
31 K A -2.7968
32 Q A -2.4192
33 Y A -1.2898
34 A A 0.0000
35 N A -3.3268
36 D A -3.1393
37 N A -3.1071
38 G A -2.7743
39 V A 0.0000
40 D A -3.7529
41 G A -3.0184
42 E A -2.8715
43 W A -1.6018
44 T A -0.6996
45 Y A -0.9758
46 D A -2.0491
47 D A -2.5330
48 A A -1.4255
49 T A -1.4637
50 K A -2.0719
51 T A -1.7393
52 F A 0.0000
53 T A -0.7657
54 V A 0.0000
55 T A -2.4441
56 E A -3.5392
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 -0.8592 1.7574 View CSV PDB
4.5 -1.0115 1.5723 View CSV PDB
5.0 -1.1943 1.3594 View CSV PDB
5.5 -1.3777 1.1365 View CSV PDB
6.0 -1.5299 0.9194 View CSV PDB
6.5 -1.6241 0.724 View CSV PDB
7.0 -1.6556 0.5605 View CSV PDB
7.5 -1.6431 0.4668 View CSV PDB
8.0 -1.6047 0.4726 View CSV PDB
8.5 -1.5448 0.4948 View CSV PDB
9.0 -1.4617 0.5298 View CSV PDB