Project name: 7a41e23e2981d9e

Status: done

Started: 2025-03-12 00:05:25
Chain sequence(s) A: MKKLTIILHRNGETYTFETELDERSRTESPDGRITLEVFLHEGTLSVLLRNAVQADEGEYEVIVDGLTNRNEGKVKDGVIELTLSKEVLESILKNPETTIEIRQQ
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]                                                (00:00:01)
[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 A 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                                          (00:01:39)
[INFO]       AutoMut:  Residue number 45 from chain A and a score of 0.000 omitted from automated  
                       mutation (excluded by the user).                                            (00:01:39)
[INFO]       AutoMut:  Residue number 46 from chain A and a score of 0.000 omitted from automated  
                       mutation (excluded by the user).                                            (00:01:39)
[INFO]       AutoMut:  Residue number 47 from chain A and a score of 0.000 omitted from automated  
                       mutation (excluded by the user).                                            (00:01:39)
[INFO]       AutoMut:  Residue number 49 from chain A and a score of 0.000 omitted from automated  
                       mutation (excluded by the user).                                            (00:01:39)
[INFO]       AutoMut:  Residue number 52 from chain A and a score of 0.000 omitted from automated  
                       mutation (excluded by the user).                                            (00:01:39)
[INFO]       AutoMut:  Residue number 56 from chain A and a score of 0.000 omitted from automated  
                       mutation (excluded by the user).                                            (00:01:39)
[INFO]       AutoMut:  Residue number 60 from chain A and a score of 0.000 omitted from automated  
                       mutation (excluded by the user).                                            (00:01:39)
[INFO]       AutoMut:  Residue number 1 from chain A and a score of -0.174 (methionine) selected   
                       for automated mutation                                                      (00:01:39)
[INFO]       AutoMut:  Residue number 53 from chain A and a score of -0.175 omitted from automated 
                       mutation (excluded by the user).                                            (00:01:39)
[INFO]       AutoMut:  Mutating residue number 1 from chain A (methionine) into glutamic acid      (00:01:39)
[INFO]       AutoMut:  Mutating residue number 1 from chain A (methionine) into lysine             (00:01:39)
[INFO]       AutoMut:  Mutating residue number 1 from chain A (methionine) into aspartic acid      (00:01:39)
[INFO]       AutoMut:  Mutating residue number 1 from chain A (methionine) into arginine           (00:01:47)
[INFO]       AutoMut:  Effect of mutation residue number 1 from chain A (methionine) into glutamic 
                       acid: Energy difference: 1.1322 kcal/mol, Difference in average score from  
                       the base case: -0.1144                                                      (00:01:56)
[INFO]       AutoMut:  Effect of mutation residue number 1 from chain A (methionine) into lysine:  
                       Energy difference: -0.2945 kcal/mol, Difference in average score from the   
                       base case: -0.0635                                                          (00:01:56)
[INFO]       AutoMut:  Effect of mutation residue number 1 from chain A (methionine) into aspartic 
                       acid: Energy difference: 1.3899 kcal/mol, Difference in average score from  
                       the base case: -0.1156                                                      (00:01:56)
[INFO]       AutoMut:  Effect of mutation residue number 1 from chain A (methionine) into          
                       arginine: Energy difference: -0.3229 kcal/mol, Difference in average score  
                       from the base case: -0.0532                                                 (00:01:56)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:57)
Show buried residues
Minimal score value
-3.5658
Maximal score value
0.0
Average score
-1.4349
Total score value
-150.6664
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 -0.1737
2 K A -1.6987
3 K A -2.7281
4 L A 0.0000
5 T A -1.4550
6 I A 0.0000
7 I A -0.2897
8 L A 0.0000
9 H A -1.8977
10 R A -2.0943
11 N A -2.4190
12 G A -2.0371
13 E A -2.1859
14 T A -1.2515
15 Y A 0.0000
16 T A -0.6584
17 F A 0.0000
18 E A -2.6757
19 T A 0.0000
20 E A -3.0863
21 L A 0.0000
22 D A -2.8991
23 E A -3.3089
24 R A -3.1657
25 S A -2.5035
26 R A -2.9840
27 T A -2.4007
28 E A -3.2221
29 S A 0.0000
30 P A -1.6461
31 D A -2.2186
32 G A -2.5762
33 R A -3.0933
34 I A 0.0000
35 T A -2.0965
36 L A 0.0000
37 E A 0.0000
38 V A 0.0000
39 F A -0.9883
40 L A -1.5026
41 H A -2.2155
42 E A -2.4498
43 G A -1.7442
44 T A -1.1488
45 L A 0.0000
46 S A 0.0000
47 V A 0.0000
48 L A -0.8071
49 L A 0.0000
50 R A -1.8775
51 N A -1.7679
52 A A 0.0000
53 V A -0.1755
54 Q A -1.1439
55 A A -0.4827
56 D A 0.0000
57 E A -2.1819
58 G A -2.2865
59 E A -3.2990
60 Y A 0.0000
61 E A -2.4230
62 V A 0.0000
63 I A -0.6168
64 V A 0.0000
65 D A -1.8413
66 G A -0.9792
67 L A -0.4124
68 T A -0.8485
69 N A -1.3176
70 R A -2.9159
71 N A -2.9090
72 E A -3.5658
73 G A 0.0000
74 K A -3.4178
75 V A -2.6306
76 K A -3.1577
77 D A -2.7570
78 G A -1.8812
79 V A -1.7303
80 I A 0.0000
81 E A -2.4685
82 L A 0.0000
83 T A -1.1327
84 L A 0.0000
85 S A -1.9064
86 K A -3.0332
87 E A -2.9895
88 V A 0.0000
89 L A 0.0000
90 E A -2.7043
91 S A -2.1254
92 I A 0.0000
93 L A -1.1671
94 K A -2.2467
95 N A -2.3797
96 P A -1.8074
97 E A -2.7686
98 T A 0.0000
99 T A -1.1454
100 I A 0.0000
101 E A -0.9951
102 I A 0.0000
103 R A -2.6103
104 Q A -2.5671
105 Q A -2.3779
Download PDB file
View in 3Dmol

Automated mutations analysis - charged mutations

In the automated mutations mode, the server selects aggregation prone resides and each selected residue is mutated to glutamic acid, lysine, aspartic acid and arginine. 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
MK1A -0.2945 -0.0635 View CSV PDB
MR1A -0.3229 -0.0532 View CSV PDB