| Chain sequence(s) |
A: MEKSFVITGSPIISASDGFLELTEYSRDEIMGRNARFLQGPETYGSGSWTTVQLINYTKSGKKFWNLLHCQPGICVQLVGSDH
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 (00:02:02)
[INFO] AutoMutEv:Residue number 13 from chain A and a score of 1.765 omitted from automated
mutation (excluded by the user). (00:02:03)
[INFO] AutoMutEv:Residue number 7 from chain A and a score of 1.333 (isoleucine) selected
for automated mutation (00:02:03)
[INFO] AutoMutEv:Residue number 14 from chain A and a score of 0.912 omitted from automated
mutation (excluded by the user). (00:02:03)
[INFO] AutoMutEv:Residue number 49 from chain A and a score of 0.882 (tryptophan) selected
for automated mutation (00:02:03)
[INFO] AutoMutEv:Residue number 76 from chain A and a score of 0.868 (valine) selected for
automated mutation (00:02:03)
[INFO] AutoMutEv:Residue number 68 from chain A and a score of 0.594 (leucine) selected for
automated mutation (00:02:03)
[INFO] AutoMutEv:Residue number 67 from chain A and a score of 0.509 (leucine) selected for
automated mutation (00:02:03)
[INFO] AutoMutEv:Residue number 78 from chain A and a score of 0.501 (leucine) selected for
automated mutation (00:02:03)
[INFO] AutoMutEv:Mutating residue number 7 from chain A (isoleucine) into threonine (00:02:03)
[INFO] AutoMutEv:Mutating residue number 7 from chain A (isoleucine) into methionine (00:02:03)
[INFO] AutoMutEv:Mutating residue number 7 from chain A (isoleucine) into leucine (00:02:03)
[INFO] AutoMutEv:Mutating residue number 49 from chain A (tryptophan) into arginine (00:02:12)
[INFO] AutoMutEv:Mutating residue number 76 from chain A (valine) into threonine (00:02:14)
[INFO] AutoMutEv:Mutating residue number 76 from chain A (valine) into alanine (00:02:19)
[INFO] AutoMutEv:Mutating residue number 76 from chain A (valine) into methionine (00:02:22)
[INFO] AutoMutEv:Mutating residue number 68 from chain A (leucine) into methionine (00:02:28)
[INFO] AutoMutEv:Mutating residue number 67 from chain A (leucine) into methionine (00:02:29)
[INFO] AutoMutEv:Mutating residue number 78 from chain A (leucine) into methionine (00:02:39)
[INFO] AutoMutEv:Effect of mutation residue number 7 from chain A (isoleucine) into
threonine: Energy difference: 1.7890 kcal/mol, Difference in average score
from the base case: -0.0167 (00:02:53)
[INFO] AutoMutEv:Effect of mutation residue number 7 from chain A (isoleucine) into
methionine: Energy difference: 0.8581 kcal/mol, Difference in average score
from the base case: -0.0043 (00:02:53)
[INFO] AutoMutEv:Effect of mutation residue number 7 from chain A (isoleucine) into leucine:
Energy difference: 0.5820 kcal/mol, Difference in average score from the
base case: -0.0085 (00:02:53)
[INFO] AutoMutEv:Effect of mutation residue number 49 from chain A (tryptophan) into
arginine: Energy difference: -0.2844 kcal/mol, Difference in average score
from the base case: -0.1144 (00:02:53)
[INFO] AutoMutEv:Effect of mutation residue number 76 from chain A (valine) into threonine:
Energy difference: 0.9706 kcal/mol, Difference in average score from the
base case: -0.0120 (00:02:53)
[INFO] AutoMutEv:Effect of mutation residue number 76 from chain A (valine) into alanine:
Energy difference: 2.0918 kcal/mol, Difference in average score from the
base case: -0.0090 (00:02:53)
[INFO] AutoMutEv:Effect of mutation residue number 76 from chain A (valine) into methionine:
Energy difference: -0.1589 kcal/mol, Difference in average score from the
base case: -0.0111 (00:02:53)
[INFO] AutoMutEv:Effect of mutation residue number 68 from chain A (leucine) into
methionine: Energy difference: 0.8850 kcal/mol, Difference in average score
from the base case: 0.0002 (00:02:53)
[INFO] AutoMutEv:Effect of mutation residue number 67 from chain A (leucine) into
methionine: Energy difference: 0.5900 kcal/mol, Difference in average score
from the base case: -0.0118 (00:02:53)
[INFO] AutoMutEv:Effect of mutation residue number 78 from chain A (leucine) into
methionine: Energy difference: 0.2323 kcal/mol, Difference in average score
from the base case: -0.0055 (00:02:53)
[INFO] Main: Simulation completed successfully. (00:02:59)
|
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 | -0.2927 | |
| 2 | E | A | -2.3031 | |
| 3 | K | A | -2.2911 | |
| 4 | S | A | -1.3453 | |
| 5 | F | A | 0.0398 | |
| 6 | V | A | 0.0000 | |
| 7 | I | A | 1.3326 | |
| 8 | T | A | 0.0000 | |
| 9 | G | A | 0.0352 | |
| 10 | S | A | -0.6710 | |
| 11 | P | A | -0.6365 | |
| 12 | I | A | 0.0000 | |
| 13 | I | A | 1.7653 | |
| 14 | S | A | 0.9116 | |
| 15 | A | A | 0.0000 | |
| 16 | S | A | -1.6232 | |
| 17 | D | A | -2.7723 | |
| 18 | G | A | -2.0587 | |
| 19 | F | A | 0.0000 | |
| 20 | L | A | -1.6813 | |
| 21 | E | A | -2.3456 | |
| 22 | L | A | -1.0235 | |
| 23 | T | A | 0.0000 | |
| 24 | E | A | -1.9737 | |
| 25 | Y | A | -1.6739 | |
| 26 | S | A | -2.1933 | |
| 27 | R | A | -2.7968 | |
| 28 | D | A | -2.8199 | |
| 29 | E | A | -2.0851 | |
| 30 | I | A | 0.0000 | |
| 31 | M | A | -0.9301 | |
| 32 | G | A | -1.0454 | |
| 33 | R | A | -1.7677 | |
| 34 | N | A | -1.5802 | |
| 35 | A | A | -1.4919 | |
| 36 | R | A | -2.3043 | |
| 37 | F | A | -1.2507 | |
| 38 | L | A | 0.0000 | |
| 39 | Q | A | -1.6184 | |
| 40 | G | A | -1.3824 | |
| 41 | P | A | -1.0123 | |
| 42 | E | A | -1.6909 | |
| 43 | T | A | -0.9425 | |
| 44 | Y | A | 0.4423 | |
| 45 | G | A | -0.1800 | |
| 46 | S | A | -0.3038 | |
| 47 | G | A | -0.4459 | |
| 48 | S | A | 0.0646 | |
| 49 | W | A | 0.8819 | |
| 50 | T | A | 0.1757 | |
| 51 | T | A | 0.0678 | |
| 52 | V | A | 0.2199 | |
| 53 | Q | A | -0.2734 | |
| 54 | L | A | 0.0000 | |
| 55 | I | A | 0.0000 | |
| 56 | N | A | 0.0000 | |
| 57 | Y | A | -1.9694 | |
| 58 | T | A | 0.0000 | |
| 59 | K | A | -2.4104 | |
| 60 | S | A | -1.9991 | |
| 61 | G | A | -2.4178 | |
| 62 | K | A | -3.0367 | |
| 63 | K | A | -2.9015 | |
| 64 | F | A | -1.1310 | |
| 65 | W | A | -0.3103 | |
| 66 | N | A | 0.0000 | |
| 67 | L | A | 0.5095 | |
| 68 | L | A | 0.5941 | |
| 69 | H | A | 0.1844 | |
| 70 | C | A | 0.0180 | |
| 71 | Q | A | -0.9755 | |
| 72 | P | A | -0.8097 | |
| 73 | G | A | -0.6084 | |
| 74 | I | A | 0.3826 | |
| 75 | C | A | 0.2852 | |
| 76 | V | A | 0.8676 | |
| 77 | Q | A | 0.0000 | |
| 78 | L | A | 0.5007 | |
| 79 | V | A | 0.0430 | |
| 80 | G | A | -1.0225 | |
| 81 | S | A | -1.5734 | |
| 82 | D | A | -2.3807 | |
| 83 | H | A | -1.9803 |
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 |
|||
| WR49A | -0.2844 | -0.1144 | View | CSV | PDB |
| VM76A | -0.1589 | -0.0111 | View | CSV | PDB |
| LM78A | 0.2323 | -0.0055 | View | CSV | PDB |
| LM67A | 0.59 | -0.0118 | View | CSV | PDB |
| IL7A | 0.582 | -0.0085 | View | CSV | PDB |
| VT76A | 0.9706 | -0.012 | View | CSV | PDB |
| IT7A | 1.789 | -0.0167 | View | CSV | PDB |
| LM68A | 0.885 | 0.0002 | 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