Project name: c749962eb058cff

Status: done

Started: 2025-03-11 22:31:13
Chain sequence(s) A: MKKLTIILHRNGETYTFETELDERSVTESPDGRITLEVFLHEGTLSVLLRNAVQADEGEYEVIVDGLTNRNEGKVKDGVIELTLSKEVLESILKNPETTIEIRQL
input PDB
Selected Chain(s) A
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 A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:28)
[INFO]       AutoMutEv:Residue number 26 from chain A and a score of 0.266 (valine) selected for   
                       automated mutation                                                          (00:01:29)
[INFO]       AutoMutEv:Residue number 105 from chain A and a score of 0.001 (leucine) selected for 
                       automated mutation                                                          (00:01:29)
[INFO]       AutoMutEv:Residue number 46 from chain A and a score of 0.000 omitted from automated  
                       mutation (excluded by the user).                                            (00:01:29)
[INFO]       AutoMutEv:Residue number 47 from chain A and a score of 0.000 omitted from automated  
                       mutation (excluded by the user).                                            (00:01:29)
[INFO]       AutoMutEv:Residue number 49 from chain A and a score of 0.000 omitted from automated  
                       mutation (excluded by the user).                                            (00:01:29)
[INFO]       AutoMutEv:Residue number 52 from chain A and a score of 0.000 omitted from automated  
                       mutation (excluded by the user).                                            (00:01:29)
[INFO]       AutoMutEv:Residue number 56 from chain A and a score of 0.000 omitted from automated  
                       mutation (excluded by the user).                                            (00:01:29)
[INFO]       AutoMutEv:Residue number 60 from chain A and a score of 0.000 omitted from automated  
                       mutation (excluded by the user).                                            (00:01:29)
[INFO]       AutoMutEv:Residue number 48 from chain A and a score of -0.097 omitted from automated 
                       mutation (excluded by the user).                                            (00:01:29)
[INFO]       AutoMutEv:Residue number 53 from chain A and a score of -0.108 omitted from automated 
                       mutation (excluded by the user).                                            (00:01:29)
[INFO]       AutoMutEv:Residue number 1 from chain A and a score of -0.188 (methionine) selected   
                       for automated mutation                                                      (00:01:29)
[INFO]       AutoMutEv:Mutating residue number 26 from chain A (valine) into threonine             (00:01:29)
[INFO]       AutoMutEv:Mutating residue number 26 from chain A (valine) into alanine               (00:01:29)
[INFO]       AutoMutEv:Mutating residue number 26 from chain A (valine) into methionine            (00:01:29)
[INFO]       AutoMutEv:Mutating residue number 105 from chain A (leucine) into methionine          (00:01:32)
[INFO]       AutoMutEv:Mutating residue number 1 from chain A (methionine) into arginine           (00:01:32)
[INFO]       AutoMutEv:Mutating residue number 1 from chain A (methionine) into lysine             (00:01:33)
[INFO]       AutoMutEv:Effect of mutation residue number 26 from chain A (valine) into threonine:  
                       Energy difference: 0.7318 kcal/mol, Difference in average score from the    
                       base case: -0.0524                                                          (00:02:03)
[INFO]       AutoMutEv:Effect of mutation residue number 26 from chain A (valine) into alanine:    
                       Energy difference: 0.9960 kcal/mol, Difference in average score from the    
                       base case: -0.0534                                                          (00:02:03)
[INFO]       AutoMutEv:Effect of mutation residue number 26 from chain A (valine) into methionine: 
                       Energy difference: -0.1332 kcal/mol, Difference in average score from the   
                       base case: -0.0127                                                          (00:02:03)
[INFO]       AutoMutEv:Effect of mutation residue number 105 from chain A (leucine) into           
                       methionine: Energy difference: 0.9147 kcal/mol, Difference in average score 
                       from the base case: -0.0097                                                 (00:02:03)
[INFO]       AutoMutEv:Effect of mutation residue number 1 from chain A (methionine) into          
                       arginine: Energy difference: -0.2585 kcal/mol, Difference in average score  
                       from the base case: -0.0710                                                 (00:02:03)
[INFO]       AutoMutEv:Effect of mutation residue number 1 from chain A (methionine) into lysine:  
                       Energy difference: 0.0173 kcal/mol, Difference in average score from the    
                       base case: -0.0377                                                          (00:02:03)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:06)
Show buried residues
Minimal score value
-3.7135
Maximal score value
0.2663
Average score
-1.2873
Total score value
-135.1639
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 -0.1883
2 K A -1.7188
3 K A -2.7472
4 L A 0.0000
5 T A -1.4599
6 I A 0.0000
7 I A -0.3093
8 L A 0.0000
9 H A -1.4458
10 R A 0.0000
11 N A -1.8764
12 G A -1.7845
13 E A -1.6397
14 T A -1.0070
15 Y A 0.0000
16 T A -0.6495
17 F A 0.0000
18 E A -2.3001
19 T A -1.9643
20 E A -2.8376
21 L A -2.1314
22 D A -3.2532
23 E A -3.7135
24 R A -2.7774
25 S A -1.0792
26 V A 0.2663
27 T A -0.7609
28 E A -2.5033
29 S A 0.0000
30 P A -1.9347
31 D A -2.8201
32 G A -2.6459
33 R A -2.7401
34 I A 0.0000
35 T A -1.3230
36 L A 0.0000
37 E A 0.0000
38 V A 0.0000
39 F A -0.7460
40 L A -1.7630
41 H A -2.4662
42 E A -2.5241
43 G A -1.8317
44 T A -1.2142
45 L A 0.0000
46 S A 0.0000
47 V A 0.0000
48 L A -0.0974
49 L A 0.0000
50 R A -1.7680
51 N A -1.7037
52 A A 0.0000
53 V A -0.1085
54 Q A -1.1664
55 A A -0.5771
56 D A 0.0000
57 E A -2.2894
58 G A -1.9200
59 E A -2.6343
60 Y A 0.0000
61 E A -2.0411
62 V A 0.0000
63 I A -0.5401
64 V A 0.0000
65 D A -1.8197
66 G A -0.8831
67 L A -0.3413
68 T A -0.7780
69 N A -1.3934
70 R A -2.7748
71 N A -2.7714
72 E A -3.5414
73 G A 0.0000
74 K A -3.2585
75 V A -2.3445
76 K A -2.5266
77 D A -2.5141
78 G A -1.7524
79 V A -1.4568
80 I A 0.0000
81 E A -1.4826
82 L A 0.0000
83 T A -0.8799
84 L A 0.0000
85 S A -1.9653
86 K A -3.1296
87 E A -3.0939
88 V A 0.0000
89 L A 0.0000
90 E A -3.0218
91 S A -2.2702
92 I A 0.0000
93 L A -1.2299
94 K A -2.3051
95 N A -2.3872
96 P A -1.8706
97 E A -2.7178
98 T A 0.0000
99 T A -1.1288
100 I A 0.0000
101 E A -0.9866
102 I A 0.0000
103 R A -2.1539
104 Q A -1.6501
105 L A 0.0014
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
MR1A -0.2585 -0.071 View CSV PDB
VM26A -0.1332 -0.0127 View CSV PDB
MK1A 0.0173 -0.0377 View CSV PDB
VT26A 0.7318 -0.0524 View CSV PDB
LM105A 0.9147 -0.0097 View CSV PDB