Project name: e5c2c68892bb388

Status: done

Started: 2025-03-19 09:14:14
Chain sequence(s) D: TSSSTKKTQLQLEHLLLDLQMILNGINNYKNPKLTRMLTFKFYMPKKATELKHLQCLEEELKPLEEVLNLAQSKNFHLRPRDLISNINVIVLELKGSETTFMCEYADETATIVEFLNRWITFAQSIISTLT
input PDB
Selected Chain(s) D
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations No
alphaCutter usage No
Dynamic mode No
Automated mutations Yes
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 D chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:35)
[INFO]       AutoMutEv:Residue number 91 from chain D and a score of 1.270 (valine) selected for   
                       automated mutation                                                          (00:02:36)
[INFO]       AutoMutEv:Residue number 19 from chain D and a score of 0.930 (leucine) selected for  
                       automated mutation                                                          (00:02:36)
[INFO]       AutoMutEv:Residue number 104 from chain D and a score of 0.814 (methionine) selected  
                       for automated mutation                                                      (00:02:36)
[INFO]       AutoMutEv:Residue number 92 from chain D and a score of 0.254 (isoleucine) selected   
                       for automated mutation                                                      (00:02:36)
[INFO]       AutoMutEv:Residue number 23 from chain D and a score of 0.230 (methionine) selected   
                       for automated mutation                                                      (00:02:36)
[INFO]       AutoMutEv:Residue number 20 from chain D and a score of 0.201 (aspartic acid)         
                       selected for automated mutation                                             (00:02:36)
[INFO]       AutoMutEv:Mutating residue number 91 from chain D (valine) into alanine               (00:02:36)
[INFO]       AutoMutEv:Mutating residue number 91 from chain D (valine) into threonine             (00:02:36)
[INFO]       AutoMutEv:Mutating residue number 91 from chain D (valine) into methionine            (00:02:36)
[INFO]       AutoMutEv:Mutating residue number 19 from chain D (leucine) into methionine           (00:02:40)
[INFO]       AutoMutEv:Mutating residue number 104 from chain D (methionine) into arginine         (00:02:41)
[INFO]       AutoMutEv:Mutating residue number 104 from chain D (methionine) into lysine           (00:02:45)
[INFO]       AutoMutEv:Mutating residue number 92 from chain D (isoleucine) into threonine         (00:02:50)
[INFO]       AutoMutEv:Mutating residue number 92 from chain D (isoleucine) into methionine        (00:02:52)
[INFO]       AutoMutEv:Mutating residue number 92 from chain D (isoleucine) into leucine           (00:02:56)
[INFO]       AutoMutEv:Mutating residue number 23 from chain D (methionine) into arginine          (00:03:01)
[INFO]       AutoMutEv:Mutating residue number 23 from chain D (methionine) into lysine            (00:03:04)
[INFO]       AutoMutEv:Mutating residue number 20 from chain D (aspartic acid) into glutamic acid  
                       Mutating residue number 20 from chain D (aspartic acid) into glutamic acid  (00:03:06)
[INFO]       AutoMutEv:Effect of mutation residue number 91 from chain D (valine) into threonine:  
                       Energy difference: 0.2720 kcal/mol, Difference in average score from the    
                       base case: -0.0448                                                          (00:03:16)
[INFO]       AutoMutEv:Effect of mutation residue number 91 from chain D (valine) into alanine:    
                       Energy difference: 0.0496 kcal/mol, Difference in average score from the    
                       base case: -0.0428                                                          (00:03:16)
[INFO]       AutoMutEv:Effect of mutation residue number 91 from chain D (valine) into methionine: 
                       Energy difference: -0.4818 kcal/mol, Difference in average score from the   
                       base case: -0.0277                                                          (00:03:16)
[INFO]       AutoMutEv:Effect of mutation residue number 19 from chain D (leucine) into            
                       methionine: Energy difference: -0.0107 kcal/mol, Difference in average      
                       score from the base case: -0.0226                                           (00:03:16)
[INFO]       AutoMutEv:Effect of mutation residue number 104 from chain D (methionine) into        
                       arginine: Energy difference: -0.4595 kcal/mol, Difference in average score  
                       from the base case: -0.0690                                                 (00:03:16)
[INFO]       AutoMutEv:Effect of mutation residue number 104 from chain D (methionine) into        
                       lysine: Energy difference: -0.3371 kcal/mol, Difference in average score    
                       from the base case: -0.0654                                                 (00:03:16)
[INFO]       AutoMutEv:Effect of mutation residue number 92 from chain D (isoleucine) into         
                       threonine: Energy difference: 2.6624 kcal/mol, Difference in average score  
                       from the base case: -0.0151                                                 (00:03:17)
[INFO]       AutoMutEv:Effect of mutation residue number 92 from chain D (isoleucine) into         
                       methionine: Energy difference: 0.6431 kcal/mol, Difference in average score 
                       from the base case: -0.0046                                                 (00:03:17)
[INFO]       AutoMutEv:Effect of mutation residue number 92 from chain D (isoleucine) into         
                       leucine: Energy difference: 0.1196 kcal/mol, Difference in average score    
                       from the base case: 0.0025                                                  (00:03:17)
[INFO]       AutoMutEv:Effect of mutation residue number 23 from chain D (methionine) into         
                       arginine: Energy difference: 0.3302 kcal/mol, Difference in average score   
                       from the base case: -0.0686                                                 (00:03:17)
[INFO]       AutoMutEv:Effect of mutation residue number 23 from chain D (methionine) into lysine: 
                       Energy difference: 0.2312 kcal/mol, Difference in average score from the    
                       base case: -0.0438                                                          (00:03:17)
[INFO]       AutoMutEv:Effect of mutation residue number 20 from chain D (aspartic acid) into      
                       glutamic acid: Energy difference: -0.1459 kcal/mol, Difference in average   
                       score from the base case: -0.0206                                           (00:03:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:21)
Show buried residues
Minimal score value
-3.5359
Maximal score value
1.2696
Average score
-0.958
Total score value
-125.4921
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
3 T D -0.7120
4 S D -1.0924
5 S D -1.5189
6 S D -1.5191
7 T D -1.5080
8 K D -2.5024
9 K D -2.6513
10 T D -1.8086
11 Q D -1.5019
12 L D -1.0508
13 Q D -1.2205
14 L D 0.0000
15 E D -1.1730
16 H D -0.7706
17 L D 0.0000
18 L D 0.0513
19 L D 0.9301
20 D D 0.2007
21 L D 0.0000
22 Q D -0.2229
23 M D 0.2297
24 I D 0.0000
25 L D -0.7488
26 N D -1.4334
27 G D 0.0000
28 I D 0.0000
29 N D -1.3649
30 N D -1.1192
31 Y D 0.0366
32 K D -1.5815
33 N D 0.0000
34 P D -1.1789
35 K D -1.5016
36 L D -0.9371
37 T D -1.0202
38 R D -1.7508
39 M D 0.0000
40 L D -0.4053
41 T D -0.5029
42 F D -0.4613
43 K D -1.2913
44 F D 0.0000
45 Y D -0.3705
46 M D 0.0000
47 P D 0.0000
48 K D -3.0665
49 K D -2.9105
50 A D -2.1325
51 T D -1.5643
52 E D -2.4374
53 L D -1.5876
54 K D -1.9901
55 H D -1.8321
56 L D 0.0000
57 Q D -0.9277
58 C D 0.0000
59 L D 0.0000
60 E D -1.3797
61 E D -2.2643
62 E D 0.0000
63 L D 0.0000
64 K D -2.8125
65 P D -1.9596
66 L D 0.0000
67 E D -2.6907
68 E D -2.6160
69 V D 0.0000
70 L D 0.0000
71 N D -1.8532
72 L D -0.5475
73 A D -0.9606
74 Q D -1.3992
75 S D -1.8527
76 K D -2.3758
77 N D -2.0793
78 F D -0.7496
79 H D -1.8367
80 L D -1.7327
81 R D -3.0913
82 P D 0.0000
83 R D -3.5359
84 D D -3.3533
85 L D 0.0000
86 I D 0.0000
87 S D -1.2735
88 N D -1.0005
89 I D 0.0000
90 N D -0.1172
91 V D 1.2696
92 I D 0.2543
93 V D 0.0000
94 L D 0.1638
95 E D -1.1384
96 L D 0.0000
97 K D -1.6719
98 G D -1.5349
99 S D -1.6031
100 E D -2.1723
101 T D -1.0010
102 T D -0.4928
103 F D -0.0249
104 M D 0.8140
105 C D -0.6980
106 E D -1.5731
107 Y D -1.2611
108 A D -2.1752
109 D D -2.7953
110 E D -2.7924
111 T D -1.5131
112 A D 0.0000
113 T D -0.6219
114 I D 0.0000
115 V D -1.0896
116 E D -1.9681
117 F D 0.0000
118 L D 0.0000
119 N D -1.7099
120 R D -1.6022
121 W D 0.0000
122 I D -0.7514
123 T D -0.7846
124 F D 0.0000
125 A D 0.0000
126 Q D -1.1630
127 S D -0.8082
128 I D 0.0000
129 I D -0.5344
130 S D -0.4093
131 T D -0.1700
132 L D -0.2621
133 T D -0.2694
Download PDB file
View in 3Dmol

Automated mutations analysis - evolutionary conserved mutations

In the automated mutations mode, the server selects aggregation prone resides and each selected residue is mutated based off an evolutionary approach. The table below shows 2 best scored mutants for each mutated residue. Protein variants are ordered according to the mutation effect they had on protein stability (energetic effect) together with the difference in the average per-residue aggregation score between the wild type and the mutant (in the table green values indicate a positive change, grey are neutral, and orange/red mean destabilizing or more aggregation prone mutants).
Summary for all the mutants can be found in this CSV file .

Mutant
Energetic effect
Score comparison
MR104D -0.4595 -0.069 View CSV PDB
MK104D -0.3371 -0.0654 View CSV PDB
VM91D -0.4818 -0.0277 View CSV PDB
DE20D -0.1459 -0.0206 View CSV PDB
LM19D -0.0107 -0.0226 View CSV PDB
VA91D 0.0496 -0.0428 View CSV PDB
MR23D 0.3302 -0.0686 View CSV PDB
MK23D 0.2312 -0.0438 View CSV PDB
IM92D 0.6431 -0.0046 View CSV PDB
IT92D 2.6624 -0.0151 View CSV PDB