Project name: M13_OR10A5

Status: done

Started: 2025-04-03 22:41:19
Chain sequence(s) A: RPKSAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS
B: RPKSAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS
input PDB
Selected Chain(s) A,B
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]                                                (00:00:00)
[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 all chain(s) selected           (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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                                          (00:02:12)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/da624ddd3c4287e/tmp/folded.pdb                (00:02:12)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:43)
Show buried residues
Minimal score value
-2.3371
Maximal score value
4.7653
Average score
1.0464
Total score value
94.1717
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
6 R A -2.3371
7 P A -1.5673
8 K A -2.0523
9 S A -1.4718
10 A A -0.5105
11 F A 0.3008
12 N A -0.8940
13 S A -0.1237
14 L A 0.7208
15 Q A -0.4081
16 A A -0.2236
17 S A 0.0891
18 A A 0.3274
19 T A 0.1094
20 E A -0.2753
21 Y A 1.6673
22 I A 2.4647
23 G A 1.4402
24 Y A 2.7409
25 A A 2.7404
26 W A 3.7041
27 A A 3.6809
28 M A 4.2064
29 V A 4.3968
30 V A 4.7653
31 V A 4.5962
32 I A 4.6621
33 V A 3.8446
34 G A 2.5502
35 A A 2.2905
36 T A 2.3530
37 I A 1.8011
38 G A 1.3921
39 I A 1.9073
40 K A -0.0756
41 L A 1.4201
42 F A 1.4155
43 K A -1.0180
44 K A -1.3126
45 F A 0.7002
46 T A -0.5364
47 S A -1.0934
48 K A -1.6853
49 A A -0.6567
50 S A -0.4990
6 R B -2.3160
7 P B -1.5250
8 K B -2.0010
9 S B -1.4173
10 A B -0.4353
11 F B 0.4693
12 N B -0.7968
13 S B -0.0476
14 L B 0.8657
15 Q B -0.2236
16 A B -0.1207
17 S B 0.1900
18 A B 0.3841
19 T B 0.1956
20 E B -0.0055
21 Y B 1.6979
22 I B 2.2225
23 G B 1.4497
24 Y B 2.6984
25 A B 2.6229
26 W B 3.4913
27 A B 3.5404
28 M B 4.0121
29 V B 4.1905
30 V B 4.6108
31 V B 4.3567
32 I B 4.0643
33 V B 3.7412
34 G B 2.4758
35 A B 2.2188
36 T B 2.3961
37 I B 2.0206
38 G B 1.6587
39 I B 2.3919
40 K B 0.6260
41 L B 1.8450
42 F B 2.0442
43 K B -0.5884
44 K B -1.0107
45 F B 0.9545
46 T B -0.3759
47 S B -1.0313
48 K B -1.6273
49 A B -0.7880
50 S B -0.4996
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 1.4769 6.9278 View CSV PDB
4.5 1.4599 6.8995 View CSV PDB
5.0 1.4437 6.858 View CSV PDB
5.5 1.4483 6.81 View CSV PDB
6.0 1.5002 6.7632 View CSV PDB
6.5 1.613 6.7251 View CSV PDB
7.0 1.7756 6.7013 View CSV PDB
7.5 1.9664 6.6904 View CSV PDB
8.0 2.1687 6.6862 View CSV PDB
8.5 2.3744 6.6843 View CSV PDB
9.0 2.5783 6.7671 View CSV PDB