| Chain sequence(s) |
A: TSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
B: TSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE input PDB |
| Selected Chain(s) | A,B |
| 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 all 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 (00:01:43)
[INFO] AutoMutEv:Residue number 73 from chain B and a score of 1.981 (valine) selected for
automated mutation (00:01:44)
[INFO] AutoMutEv:Residue number 73 from chain A and a score of 1.784 (valine) selected for
automated mutation (00:01:44)
[INFO] AutoMutEv:Residue number 20 from chain A and a score of 1.291 (isoleucine) selected
for automated mutation (00:01:44)
[INFO] AutoMutEv:Residue number 20 from chain B and a score of 1.007 (isoleucine) selected
for automated mutation (00:01:44)
[INFO] AutoMutEv:Residue number 10 from chain A and a score of 0.952 (leucine) selected for
automated mutation (00:01:44)
[INFO] AutoMutEv:Residue number 74 from chain B and a score of 0.948 (valine) selected for
automated mutation (00:01:44)
[INFO] AutoMutEv:Mutating residue number 73 from chain B (valine) into threonine (00:01:44)
[INFO] AutoMutEv:Mutating residue number 73 from chain B (valine) into methionine (00:01:44)
[INFO] AutoMutEv:Mutating residue number 73 from chain A (valine) into alanine (00:01:44)
[INFO] AutoMutEv:Mutating residue number 73 from chain A (valine) into methionine (00:01:49)
[INFO] AutoMutEv:Mutating residue number 73 from chain B (valine) into alanine (00:01:50)
[INFO] AutoMutEv:Mutating residue number 73 from chain A (valine) into threonine (00:01:52)
[INFO] AutoMutEv:Mutating residue number 20 from chain A (isoleucine) into threonine (00:01:55)
[INFO] AutoMutEv:Mutating residue number 20 from chain A (isoleucine) into leucine (00:01:57)
[INFO] AutoMutEv:Mutating residue number 20 from chain B (isoleucine) into methionine (00:01:57)
[INFO] AutoMutEv:Mutating residue number 20 from chain A (isoleucine) into methionine (00:02:01)
[INFO] AutoMutEv:Mutating residue number 20 from chain B (isoleucine) into threonine (00:02:03)
[INFO] AutoMutEv:Mutating residue number 20 from chain B (isoleucine) into leucine (00:02:06)
[INFO] AutoMutEv:Mutating residue number 10 from chain A (leucine) into methionine (00:02:08)
[INFO] AutoMutEv:Mutating residue number 74 from chain B (valine) into alanine (00:02:08)
[INFO] AutoMutEv:Mutating residue number 74 from chain B (valine) into threonine (00:02:16)
[INFO] AutoMutEv:Mutating residue number 74 from chain B (valine) into methionine (00:02:19)
[INFO] AutoMutEv:Effect of mutation residue number 73 from chain B (valine) into threonine:
Energy difference: 0.2933 kcal/mol, Difference in average score from the
base case: -0.0388 (00:02:29)
[INFO] AutoMutEv:Effect of mutation residue number 73 from chain B (valine) into alanine:
Energy difference: 1.0189 kcal/mol, Difference in average score from the
base case: -0.0347 (00:02:29)
[INFO] AutoMutEv:Effect of mutation residue number 73 from chain B (valine) into methionine:
Energy difference: -0.6504 kcal/mol, Difference in average score from the
base case: -0.0225 (00:02:29)
[INFO] AutoMutEv:Effect of mutation residue number 73 from chain A (valine) into threonine:
Energy difference: 0.2739 kcal/mol, Difference in average score from the
base case: -0.0378 (00:02:29)
[INFO] AutoMutEv:Effect of mutation residue number 73 from chain A (valine) into alanine:
Energy difference: 0.8926 kcal/mol, Difference in average score from the
base case: -0.0340 (00:02:29)
[INFO] AutoMutEv:Effect of mutation residue number 73 from chain A (valine) into methionine:
Energy difference: -0.7009 kcal/mol, Difference in average score from the
base case: -0.0226 (00:02:29)
[INFO] AutoMutEv:Effect of mutation residue number 20 from chain A (isoleucine) into
threonine: Energy difference: 0.6671 kcal/mol, Difference in average score
from the base case: -0.0438 (00:02:29)
[INFO] AutoMutEv:Effect of mutation residue number 20 from chain A (isoleucine) into
methionine: Energy difference: 0.1059 kcal/mol, Difference in average score
from the base case: -0.0203 (00:02:29)
[INFO] AutoMutEv:Effect of mutation residue number 20 from chain A (isoleucine) into
leucine: Energy difference: 0.2333 kcal/mol, Difference in average score
from the base case: -0.0088 (00:02:29)
[INFO] AutoMutEv:Effect of mutation residue number 20 from chain B (isoleucine) into
threonine: Energy difference: 0.8400 kcal/mol, Difference in average score
from the base case: -0.0368 (00:02:29)
[INFO] AutoMutEv:Effect of mutation residue number 20 from chain B (isoleucine) into
methionine: Energy difference: 0.1184 kcal/mol, Difference in average score
from the base case: -0.0217 (00:02:29)
[INFO] AutoMutEv:Effect of mutation residue number 20 from chain B (isoleucine) into
leucine: Energy difference: -0.2468 kcal/mol, Difference in average score
from the base case: -0.0211 (00:02:29)
[INFO] AutoMutEv:Effect of mutation residue number 10 from chain A (leucine) into
methionine: Energy difference: -0.7375 kcal/mol, Difference in average
score from the base case: -0.0135 (00:02:29)
[INFO] AutoMutEv:Effect of mutation residue number 74 from chain B (valine) into threonine:
Energy difference: 1.4852 kcal/mol, Difference in average score from the
base case: -0.0127 (00:02:29)
[INFO] AutoMutEv:Effect of mutation residue number 74 from chain B (valine) into alanine:
Energy difference: 2.1036 kcal/mol, Difference in average score from the
base case: -0.0425 (00:02:29)
[INFO] AutoMutEv:Effect of mutation residue number 74 from chain B (valine) into methionine:
Energy difference: 0.7228 kcal/mol, Difference in average score from the
base case: -0.0058 (00:02:29)
[INFO] Main: Simulation completed successfully. (00:02:32)
|
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 | T | A | -0.1087 | |
| 2 | S | A | -0.3557 | |
| 3 | E | A | -0.5442 | |
| 4 | S | A | -0.4867 | |
| 5 | G | A | -1.0334 | |
| 6 | E | A | -1.8661 | |
| 7 | L | A | -0.7969 | |
| 8 | H | A | -1.2675 | |
| 9 | G | A | -0.5380 | |
| 10 | L | A | 0.9521 | |
| 11 | T | A | -0.4757 | |
| 12 | T | A | -1.6571 | |
| 13 | E | A | -3.0907 | |
| 14 | E | A | -3.1506 | |
| 15 | E | A | -2.8320 | |
| 16 | F | A | -1.4149 | |
| 17 | V | A | -0.4105 | |
| 18 | E | A | -1.4706 | |
| 19 | G | A | 0.1143 | |
| 20 | I | A | 1.2912 | |
| 21 | Y | A | 0.2361 | |
| 22 | K | A | -1.5504 | |
| 23 | V | A | -1.4195 | |
| 24 | E | A | -2.6158 | |
| 25 | I | A | -1.8010 | |
| 26 | D | A | -2.3307 | |
| 27 | T | A | 0.0000 | |
| 28 | K | A | -1.5030 | |
| 29 | S | A | -1.1271 | |
| 30 | Y | A | -0.5133 | |
| 31 | W | A | 0.0000 | |
| 32 | K | A | -1.4398 | |
| 33 | A | A | -0.3302 | |
| 34 | L | A | 0.3697 | |
| 35 | G | A | -0.3716 | |
| 36 | I | A | -0.1582 | |
| 37 | S | A | -0.4358 | |
| 38 | P | A | -0.4182 | |
| 39 | F | A | 0.0000 | |
| 40 | H | A | 0.0000 | |
| 41 | E | A | -0.7522 | |
| 42 | H | A | -1.5129 | |
| 43 | A | A | 0.0000 | |
| 44 | E | A | -1.7071 | |
| 45 | V | A | 0.0000 | |
| 46 | V | A | 0.0000 | |
| 47 | F | A | 0.0000 | |
| 48 | T | A | -0.1454 | |
| 49 | A | A | 0.0000 | |
| 50 | N | A | 0.0000 | |
| 51 | D | A | -2.1764 | |
| 52 | S | A | -1.5491 | |
| 53 | G | A | -1.3893 | |
| 54 | P | A | -1.8918 | |
| 55 | R | A | -2.0872 | |
| 56 | R | A | -2.1299 | |
| 57 | Y | A | -0.2485 | |
| 58 | T | A | -0.1613 | |
| 59 | I | A | 0.0000 | |
| 60 | A | A | -0.2893 | |
| 61 | A | A | 0.0000 | |
| 62 | L | A | 0.8503 | |
| 63 | L | A | 0.0000 | |
| 64 | S | A | 0.1093 | |
| 65 | P | A | -0.1261 | |
| 66 | Y | A | 0.8766 | |
| 67 | S | A | 0.6162 | |
| 68 | Y | A | 0.0000 | |
| 69 | S | A | 0.5833 | |
| 70 | T | A | 0.0000 | |
| 71 | T | A | 0.5459 | |
| 72 | A | A | 0.0000 | |
| 73 | V | A | 1.7836 | |
| 74 | V | A | 0.6848 | |
| 75 | T | A | -0.6937 | |
| 76 | N | A | -2.1658 | |
| 77 | P | A | -2.1593 | |
| 78 | K | A | -3.0164 | |
| 79 | E | A | -2.8119 | |
| 1 | T | B | -0.1074 | |
| 2 | S | B | -0.3703 | |
| 3 | E | B | -0.5530 | |
| 4 | S | B | -0.5027 | |
| 5 | G | B | -1.0511 | |
| 6 | E | B | -1.8756 | |
| 7 | L | B | -0.7995 | |
| 8 | H | B | -1.1668 | |
| 9 | G | B | -0.4731 | |
| 10 | L | B | 0.9430 | |
| 11 | T | B | -0.4913 | |
| 12 | T | B | -1.6673 | |
| 13 | E | B | -2.9957 | |
| 14 | E | B | -3.1657 | |
| 15 | E | B | -2.8654 | |
| 16 | F | B | -1.3294 | |
| 17 | V | B | -0.4186 | |
| 18 | E | B | -1.4890 | |
| 19 | G | B | 0.0149 | |
| 20 | I | B | 1.0068 | |
| 21 | Y | B | 0.0807 | |
| 22 | K | B | -1.6266 | |
| 23 | V | B | -1.4329 | |
| 24 | E | B | -2.6200 | |
| 25 | I | B | -1.8263 | |
| 26 | D | B | -2.3740 | |
| 27 | T | B | 0.0000 | |
| 28 | K | B | -1.5823 | |
| 29 | S | B | -1.2043 | |
| 30 | Y | B | -0.5959 | |
| 31 | W | B | 0.0000 | |
| 32 | K | B | -1.4411 | |
| 33 | A | B | -0.3123 | |
| 34 | L | B | 0.4593 | |
| 35 | G | B | -0.3393 | |
| 36 | I | B | -0.1627 | |
| 37 | S | B | -0.4372 | |
| 38 | P | B | -0.4367 | |
| 39 | F | B | 0.0000 | |
| 40 | H | B | 0.0000 | |
| 41 | E | B | -0.7386 | |
| 42 | H | B | -1.5400 | |
| 43 | A | B | 0.0000 | |
| 44 | E | B | -1.7000 | |
| 45 | V | B | 0.0000 | |
| 46 | V | B | 0.0000 | |
| 47 | F | B | 0.0000 | |
| 48 | T | B | -0.2706 | |
| 49 | A | B | 0.0000 | |
| 50 | N | B | 0.0000 | |
| 51 | D | B | -2.1799 | |
| 52 | S | B | -1.5310 | |
| 53 | G | B | -1.1899 | |
| 54 | P | B | -1.6133 | |
| 55 | R | B | -1.5617 | |
| 56 | R | B | -1.2975 | |
| 57 | Y | B | 0.1678 | |
| 58 | T | B | 0.0547 | |
| 59 | I | B | 0.0000 | |
| 60 | A | B | -0.2990 | |
| 61 | A | B | 0.0000 | |
| 62 | L | B | 0.7831 | |
| 63 | L | B | 0.0000 | |
| 64 | S | B | 0.1042 | |
| 65 | P | B | -0.1174 | |
| 66 | Y | B | 0.9051 | |
| 67 | S | B | 0.5971 | |
| 68 | Y | B | 0.0000 | |
| 69 | S | B | 0.5691 | |
| 70 | T | B | 0.0000 | |
| 71 | T | B | 0.4862 | |
| 72 | A | B | 0.0000 | |
| 73 | V | B | 1.9808 | |
| 74 | V | B | 0.9480 | |
| 75 | T | B | -0.4006 | |
| 76 | N | B | -1.9804 | |
| 77 | P | B | -1.8862 | |
| 78 | K | B | -2.6585 | |
| 79 | E | B | -2.6654 |
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 |
|||
| VM73A | -0.7009 | -0.0226 | View | CSV | PDB |
| VM73B | -0.6504 | -0.0225 | View | CSV | PDB |
| LM10A | -0.7375 | -0.0135 | View | CSV | PDB |
| IL20B | -0.2468 | -0.0211 | View | CSV | PDB |
| IM20A | 0.1059 | -0.0203 | View | CSV | PDB |
| IM20B | 0.1184 | -0.0217 | View | CSV | PDB |
| VT73A | 0.2739 | -0.0378 | View | CSV | PDB |
| VT73B | 0.2933 | -0.0388 | View | CSV | PDB |
| IT20A | 0.6671 | -0.0438 | View | CSV | PDB |
| VA74B | 2.1036 | -0.0425 | View | CSV | PDB |
| VT74B | 1.4852 | -0.0127 | View | CSV | PDB |
ALA alanine
ARG arginine
ASN asparagine
ASP aspartic acid
CYS cysteine
GLN glutamine
GLU glutamic acid
GLY glycine
HIS histidine
ILE isoleucine
LEU leucine
LYS lysine
MET methionine
PHE phenylalanine
PRO proline
SER serine
THR threonine
TRP tryptophan
TYR tyrosine
VAL valine