Project name: 97a1b8b828ed25f [mutate: FK74D, LR73C] [mutate: AC57B, AC45C]

Status: done

Started: 2025-05-17 07:22:39
Chain sequence(s) C: EDKAQELARLEGEVRSLLKDISQKVAVYSTCR
B: ASLALSASIGRVRELCAQARGAASKVKV
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 AC45C,AC57B
Energy difference between WT (input) and mutated protein (by FoldX) 1.30388 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                                                       (00:00:39)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:42)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/afd006cd47837ab/tmp/folded.pdb                (00:00:42)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:10)
Show buried residues
Minimal score value
-4.0752
Maximal score value
1.7957
Average score
-1.4909
Total score value
-135.6723
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 -0.0543
55 S B 0.5234
56 L B 1.7957
57 C B 1.2151 mutated: AC57B
58 L B 0.0000
59 S B 0.1829
60 A B 0.1756
61 S B -0.4988
62 I B 0.0000
63 G B -1.8738
64 R B -2.3614
65 V B 0.0000
66 R B -2.8359
67 E B -3.2027
68 L B 0.0000
69 C B 0.0000
70 A B -1.8790
71 Q B -2.0145
72 A B 0.0000
73 R B -2.1839
74 G B -1.5511
75 A B -1.6876
76 A B 0.0000
77 S B -1.6045
78 K B -2.2186
79 V B 0.0000
80 K B -1.2967
81 V B 0.6411
42 E C -3.1890
43 D C -3.5559
44 K C -3.0471
45 C C -2.2117 mutated: AC45C
46 Q C -3.3061
47 E C -3.0576
48 L C 0.0000
49 A C -2.0537
50 R C -2.8571
51 L C -1.8470
52 E C 0.0000
53 G C -2.0958
54 E C -2.4553
55 V C 0.0000
56 R C -2.4002
57 S C -2.0394
58 L C 0.0000
59 L C -2.3873
60 K C -3.0078
61 D C -2.6984
62 I C 0.0000
63 S C -2.1048
64 Q C -2.0257
65 K C -1.5830
66 V C 0.0000
67 A C -0.4152
68 V C -0.0148
69 Y C -0.8280
70 S C -0.9644
71 T C -0.5860
72 C C -0.9769
73 R C -2.1276
46 M D -0.6920
47 D D -2.5061
48 Y D -2.1394
49 N D -3.0928
50 R D -3.9186
51 D D -3.4329
52 I D 0.0000
53 E D -4.0752
54 E D -3.8196
55 I D 0.0000
56 M D -2.2675
57 K D -3.1805
58 C D -2.4927
59 I D 0.0000
60 R D -2.9273
61 N D -2.6946
62 L D 0.0000
63 E D -2.8691
64 D D -3.2039
65 I D -1.9973
66 R D -2.6106
67 K D -2.7038
68 T D -1.2457
69 L D 0.0000
70 P D -0.4825
71 S D -0.6997
72 G D -0.6680
73 C D -1.2334
74 K D -2.3965
75 N D -2.3854
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 -1.8189 2.4215 View CSV PDB
4.5 -1.9245 2.3759 View CSV PDB
5.0 -2.0494 2.3482 View CSV PDB
5.5 -2.1724 2.3482 View CSV PDB
6.0 -2.2674 2.3482 View CSV PDB
6.5 -2.3136 2.3482 View CSV PDB
7.0 -2.3103 2.3482 View CSV PDB
7.5 -2.2729 2.3482 View CSV PDB
8.0 -2.2151 2.3482 View CSV PDB
8.5 -2.1408 2.3482 View CSV PDB
9.0 -2.0509 2.3482 View CSV PDB