Project name: 97a1b8b828ed25f [mutate: FK74D, LR73C] [mutate: AC57B, AC45C] [mutate: CA57B, LC58B] [mutate: CA45C, LC48C]

Status: done

Started: 2025-05-17 07:30:27
Chain sequence(s) C: EDKCQELARLEGEVRSLLKDISQKVAVYSTCR
B: ASLACSASIGRVRELCAQARGAASKVKV
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 CA45C,LC48C
Energy difference between WT (input) and mutated protein (by FoldX) 4.25916 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)                                                   (00:00:01)
[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]       FoldX:    Building mutant model                                                       (00:00:41)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:58)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/273e37023f76261/tmp/folded.pdb                (00:00:58)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:27)
Show buried residues
Minimal score value
-4.0721
Maximal score value
1.4568
Average score
-1.5271
Total score value
-138.967
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 -0.3198
55 S B 0.2854
56 L B 1.4568
57 A B 0.5199
58 C B 0.0000
59 S B -0.0387
60 A B -0.0559
61 S B -0.6950
62 I B 0.0000
63 G B -1.8770
64 R B -2.3630
65 V B 0.0000
66 R B -2.8402
67 E B -3.2109
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 -3.3192
43 D C -3.6156
44 K C -3.1534
45 A C -2.4606 mutated: CA45C
46 Q C -3.3660
47 E C -3.0998
48 C C 0.0000 mutated: LC48C
49 A C -2.0859
50 R C -2.8770
51 L C -1.8605
52 E C 0.0000
53 G C -2.1047
54 E C -2.4762
55 V C 0.0000
56 R C -2.4127
57 S C -2.0515
58 L C 0.0000
59 L C -2.4060
60 K C -3.0205
61 D C -2.7199
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 -0.6896
47 D D -2.5002
48 Y D -2.1433
49 N D -3.1053
50 R D -3.9174
51 D D -3.4294
52 I D 0.0000
53 E D -4.0721
54 E D -3.8140
55 I D 0.0000
56 M D -2.2730
57 K D -3.1820
58 C D -2.4980
59 I D 0.0000
60 R D -2.9557
61 N D -2.7097
62 L D 0.0000
63 E D -2.8899
64 D D -3.2160
65 I D -2.0064
66 R D -2.6279
67 K D -2.7086
68 T D -1.2486
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 -1.8706 1.7978 View CSV PDB
4.5 -1.9754 1.7978 View CSV PDB
5.0 -2.1008 1.7978 View CSV PDB
5.5 -2.2257 1.7978 View CSV PDB
6.0 -2.3245 1.7978 View CSV PDB
6.5 -2.3747 1.7978 View CSV PDB
7.0 -2.3735 1.7978 View CSV PDB
7.5 -2.3367 1.7978 View CSV PDB
8.0 -2.2786 1.7978 View CSV PDB
8.5 -2.2043 1.7978 View CSV PDB
9.0 -2.1146 1.7978 View CSV PDB