Project name: a1ed070fa5fdc9c [mutate: IS90A, VS49A, VN25A]

Status: done

Started: 2025-03-09 15:54:26
Chain sequence(s) A: MKVKLYITIEKTPDEVIVRISLETVHPELQKLIDETIKEGEEKGWRSCVRESSGFTECRGYPDKKEEMEKEVKKLIDKIKEKFPNSKVEIKEVDNVTYITITIEL
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 VN25A,IS90A,VS49A
Energy difference between WT (input) and mutated protein (by FoldX) 1.7124 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)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:01:14)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:18)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f421db40ea5b7f3/tmp/folded.pdb                (00:01:18)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:51)
Show buried residues
Minimal score value
-4.2327
Maximal score value
0.0823
Average score
-1.5964
Total score value
-167.6226
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 0.0823
2 K A -1.8065
3 V A 0.0000
4 K A -1.7964
5 L A 0.0000
6 Y A -0.0809
7 I A 0.0000
8 T A -0.8280
9 I A 0.0000
10 E A -1.6225
11 K A -1.8411
12 T A -1.3520
13 P A -1.2471
14 D A -1.9683
15 E A -1.7921
16 V A 0.0000
17 I A -1.1016
18 V A 0.0000
19 R A -1.5690
20 I A 0.0000
21 S A -1.0100
22 L A -1.2091
23 E A -2.3681
24 T A -1.8773
25 N A -2.1010 mutated: VN25A
26 H A -1.5271
27 P A -1.7214
28 E A -2.2076
29 L A 0.0000
30 Q A -1.9689
31 K A -2.6429
32 L A -2.1036
33 I A 0.0000
34 D A -2.2323
35 E A -2.7296
36 T A 0.0000
37 I A 0.0000
38 K A -3.8893
39 E A -4.1354
40 G A 0.0000
41 E A -4.1753
42 E A -4.2327
43 K A -3.8782
44 G A -2.4975
45 W A 0.0000
46 R A -1.5840
47 S A -1.1620
48 C A -1.2882
49 S A -1.3368 mutated: VS49A
50 R A -2.0412
51 E A -2.4594
52 S A -1.3687
53 S A -1.3880
54 G A -1.6113
55 F A -1.4142
56 T A 0.0000
57 E A -1.3638
58 C A 0.0000
59 R A -1.4809
60 G A 0.0000
61 Y A -1.1331
62 P A -1.9052
63 D A -2.3322
64 K A -2.5340
65 K A -2.7971
66 E A -3.2623
67 E A -2.8344
68 M A 0.0000
69 E A -2.8538
70 K A -3.3968
71 E A 0.0000
72 V A 0.0000
73 K A -3.1292
74 K A -3.3505
75 L A 0.0000
76 I A -2.3438
77 D A -3.8626
78 K A -3.3031
79 I A 0.0000
80 K A -3.8714
81 E A -3.9979
82 K A -3.5719
83 F A -2.8108
84 P A -2.8102
85 N A -2.6613
86 S A 0.0000
87 K A -2.2241
88 V A -0.6728
89 E A -1.9943
90 S A -1.8974 mutated: IS90A
91 K A -2.5508
92 E A -2.4077
93 V A -0.8863
94 D A -2.2087
95 N A -2.3321
96 V A -1.4915
97 T A -1.3595
98 Y A -0.7260
99 I A 0.0000
100 T A -0.5878
101 I A 0.0000
102 T A -1.5173
103 I A 0.0000
104 E A -1.9547
105 L A -0.1210
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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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -1.6683 1.7359 View CSV PDB
4.5 -1.8078 1.5415 View CSV PDB
5.0 -1.9842 1.3222 View CSV PDB
5.5 -2.1618 1.0974 View CSV PDB
6.0 -2.2967 0.8798 View CSV PDB
6.5 -2.3536 0.6773 View CSV PDB
7.0 -2.3277 0.4893 View CSV PDB
7.5 -2.2424 0.312 View CSV PDB
8.0 -2.1244 0.1476 View CSV PDB
8.5 -1.9873 0.3526 View CSV PDB
9.0 -1.8349 0.6208 View CSV PDB