Project name: minibinder12

Status: done

Started: 2026-04-08 14:28:44
Chain sequence(s) A: LSAAIAAEILNLIRQGKAAEAAQFAFDNGVTLDEFADLVSAEAAKFSPVAAPDTPQLVTSEGMAFVKNAIVAFGLYSALC
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)
[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                                          (00:00:53)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d2fc22fdc7c631a/tmp/folded.pdb                (00:00:53)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:19)
Show buried residues
Minimal score value
-3.5558
Maximal score value
2.4533
Average score
-0.3576
Total score value
-28.6095
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 1.2974
2 S A 0.7040
3 A A 0.3695
4 A A 0.1793
5 I A 0.1496
6 A A 0.0687
7 A A -0.6005
8 E A -1.3832
9 I A 0.0000
10 L A -1.4834
11 N A -2.5825
12 L A -2.3979
13 I A 0.0000
14 R A -3.5558
15 Q A -2.8726
16 G A -2.4640
17 K A -2.2605
18 A A -0.8336
19 A A -0.6865
20 E A -1.7419
21 A A 0.0000
22 A A 0.0000
23 Q A -0.9846
24 F A -0.9235
25 A A 0.0000
26 F A 0.0879
27 D A -1.6827
28 N A -1.2222
29 G A -0.7391
30 V A 0.0000
31 T A -0.4827
32 L A -0.4908
33 D A -2.3348
34 E A -1.7575
35 F A 0.0000
36 A A -1.2446
37 D A -2.4390
38 L A -0.9670
39 V A -0.2241
40 S A -1.0448
41 A A -1.0066
42 E A -1.0936
43 A A -0.6730
44 A A -0.5661
45 K A -1.5146
46 F A -0.1535
47 S A 0.4270
48 P A 0.6260
49 V A 1.3928
50 A A 0.3095
51 A A -0.3634
52 P A -1.0575
53 D A -2.1187
54 T A -1.0395
55 P A -0.5074
56 Q A -0.0415
57 L A 1.9911
58 V A 2.0613
59 T A 0.7369
60 S A -0.1707
61 E A -1.2946
62 G A 0.0000
63 M A 0.0271
64 A A -1.3218
65 F A 0.0000
66 V A -0.0660
67 K A -0.6854
68 N A -0.4400
69 A A 0.0000
70 I A 2.4533
71 V A 2.2260
72 A A 0.0000
73 F A 1.9679
74 G A 1.4545
75 L A 1.5261
76 Y A 0.0000
77 S A 1.1554
78 A A 0.8814
79 L A 1.3208
80 C A 1.4907
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 0.5008 3.2227 View CSV PDB
4.5 0.4147 3.2227 View CSV PDB
5.0 0.3073 3.2227 View CSV PDB
5.5 0.1959 3.2227 View CSV PDB
6.0 0.0985 3.2227 View CSV PDB
6.5 0.027 3.2278 View CSV PDB
7.0 -0.0179 3.3848 View CSV PDB
7.5 -0.0438 3.5523 View CSV PDB
8.0 -0.0584 3.7232 View CSV PDB
8.5 -0.0632 3.8944 View CSV PDB
9.0 -0.0552 4.063 View CSV PDB