Project name: M13_OR10A3

Status: done

Started: 2025-04-03 22:40:23
Chain sequence(s) A: AGHEAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS
B: AGHEAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS
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]                                                (00:00:01)
[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 all chain(s) selected           (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (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                                          (00:01:35)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/241376c0a934cdd/tmp/folded.pdb                (00:01:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:08)
Show buried residues
Minimal score value
-2.0686
Maximal score value
4.0211
Average score
0.9805
Total score value
90.2079
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
5 A A -0.8874
6 G A -1.3256
7 H A -1.7420
8 E A -1.8907
9 A A -1.0338
10 A A -0.2545
11 F A 0.5787
12 N A -0.8940
13 S A -0.0921
14 L A 0.9196
15 Q A -0.2354
16 A A -0.0615
17 S A 0.2971
18 A A 0.6183
19 T A 0.4451
20 E A 0.2569
21 Y A 2.0542
22 I A 2.9183
23 G A 1.7857
24 Y A 2.8329
25 A A 2.7243
26 W A 3.3415
27 A A 3.2778
28 M A 3.6584
29 V A 3.4329
30 V A 3.7227
31 V A 3.8370
32 I A 3.5901
33 V A 3.2571
34 G A 2.2074
35 A A 1.9801
36 T A 2.0780
37 I A 1.8155
38 G A 1.3617
39 I A 1.9418
40 K A -0.0859
41 L A 1.3624
42 F A 1.3929
43 K A -1.0459
44 K A -1.3520
45 F A 0.6587
46 T A -0.5517
47 S A -1.1253
48 K A -1.6807
49 A A -0.7911
50 S A -0.4884
5 A B -0.9360
6 G B -1.3934
7 H B -1.8762
8 E B -2.0686
9 A B -1.0970
10 A B -0.5304
11 F B 0.0203
12 N B -1.2072
13 S B -0.3345
14 L B 0.6298
15 Q B -0.6202
16 A B -0.2262
17 S B 0.2061
18 A B 0.5906
19 T B 0.4194
20 E B 0.2714
21 Y B 2.0641
22 I B 2.9530
23 G B 1.9257
24 Y B 2.8960
25 A B 2.8046
26 W B 3.4784
27 A B 3.4321
28 M B 3.8559
29 V B 3.7643
30 V B 3.9655
31 V B 4.0211
32 I B 3.7872
33 V B 3.3602
34 G B 2.2786
35 A B 2.1047
36 T B 2.2691
37 I B 2.0302
38 G B 1.6770
39 I B 2.3692
40 K B 0.7111
41 L B 2.0759
42 F B 2.1687
43 K B -0.4926
44 K B -0.8332
45 F B 1.0338
46 T B -0.3229
47 S B -0.9899
48 K B -1.5924
49 A B -0.7705
50 S B -0.4740
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 1.6591 6.6992 View CSV PDB
4.5 1.6235 6.6796 View CSV PDB
5.0 1.5848 6.6508 View CSV PDB
5.5 1.5659 6.6175 View CSV PDB
6.0 1.5893 6.585 View CSV PDB
6.5 1.6651 6.5585 View CSV PDB
7.0 1.7851 6.5421 View CSV PDB
7.5 1.9312 6.5344 View CSV PDB
8.0 2.0885 6.5314 View CSV PDB
8.5 2.2491 6.5299 View CSV PDB
9.0 2.4084 6.8634 View CSV PDB