Project name: 97a1b8b828ed25f [mutate: FK74D, LR73C] [mutate: AC54B, AC45C] [mutate: LK56B] [mutate: CA54B, LC58B]

Status: done

Started: 2025-05-17 08:00:27
Chain sequence(s) C: EDKCQELARLEGEVRSLLKDISQKVAVYSTCR
B: CSKALSASIGRVRELCAQARGAASKVKV
D: MDYNRDIEEIMKCIRNLEDIRKTLPSGCKNT
input PDB
Selected Chain(s) B,C,D
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage No
Dynamic mode No
Automated mutations No
Mutated residues LC58B,CA54B
Energy difference between WT (input) and mutated protein (by FoldX) 3.07519 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]                                                (00:00:00)
[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]       FoldX:    Building mutant model                                                       (00:00:41)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:57)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d06382ae63ce003/tmp/folded.pdb                (00:00:57)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:24)
Show buried residues
Minimal score value
-3.982
Maximal score value
0.6411
Average score
-1.6216
Total score value
-147.5629
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
54 A B -1.3384 mutated: CA54B
55 S B -1.3176
56 K B -1.7696
57 A B -1.0318
58 C B 0.0000 mutated: LC58B
59 S B -1.0770
60 A B -0.8760
61 S B -1.1247
62 I B 0.0000
63 G B -1.8645
64 R B -2.3566
65 V B 0.0000
66 R B -2.8328
67 E B -3.2102
68 L B 0.0000
69 C B 0.0000
70 A B -1.8930
71 Q B -2.0432
72 A B 0.0000
73 R B -2.1933
74 G B -1.5617
75 A B -1.6974
76 A B 0.0000
77 S B -1.6074
78 K B -2.2176
79 V B 0.0000
80 K B -1.2967
81 V B 0.6411
42 E C -3.2936
43 D C -3.5949
44 K C -3.1228
45 C C -2.7116
46 Q C -3.3280
47 E C -3.0776
48 L C 0.0000
49 A C -2.0644
50 R C -2.8666
51 L C -1.8510
52 E C 0.0000
53 G C -2.1047
54 E C -2.4760
55 V C 0.0000
56 R C -2.4127
57 S C -2.0515
58 L C 0.0000
59 L C -2.4059
60 K C -3.0205
61 D C -2.7197
62 I C 0.0000
63 S C -2.1199
64 Q C -2.0398
65 K C -1.6042
66 V C 0.0000
67 A C -0.4219
68 V C -0.0236
69 Y C -0.8319
70 S C -0.9619
71 T C -0.5846
72 C C -0.9772
73 R C -2.1274
46 M D -0.6808
47 D D -2.4820
48 Y D -2.0955
49 N D -3.0873
50 R D -3.8947
51 D D -3.3691
52 I D 0.0000
53 E D -3.9820
54 E D -3.6721
55 I D 0.0000
56 M D -2.1358
57 K D -2.9143
58 C D -2.3625
59 I D 0.0000
60 R D -2.8638
61 N D -2.6428
62 L D 0.0000
63 E D -2.8627
64 D D -3.2151
65 I D -2.0058
66 R D -2.6273
67 K D -2.7082
68 T D -1.2484
69 L D 0.0000
70 P D -0.4869
71 S D -0.7042
72 G D -0.6722
73 C D -1.2340
74 K D -2.3961
75 N D -2.3846
76 T D -1.3724
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 -2.0272 0.0 View CSV PDB
4.5 -2.1302 0.0 View CSV PDB
5.0 -2.2534 0.0 View CSV PDB
5.5 -2.3752 0.0 View CSV PDB
6.0 -2.4686 0.0 View CSV PDB
6.5 -2.5103 0.0 View CSV PDB
7.0 -2.4978 0.0 View CSV PDB
7.5 -2.4475 0.1574 View CSV PDB
8.0 -2.3749 0.4781 View CSV PDB
8.5 -2.2854 0.803 View CSV PDB
9.0 -2.1805 1.127 View CSV PDB