| Chain sequence(s) |
A: MKKLHITLTINGETYEFDTELEPKSETVSSDGRITLVVEKKEGELSVLLRNAVQADEGEYLVEVDGLKSRNVGKVENGVIRLTFPKEMLEVIEKNPETTINITQL
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 (00:00:01)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:02:04)
[INFO] AutoMut: Residue number 105 from chain A and a score of 0.636 (leucine) selected for
automated mutation (00:02:04)
[INFO] AutoMut: Residue number 28 from chain A and a score of 0.243 (valine) selected for
automated mutation (00:02:04)
[INFO] AutoMut: Residue number 72 from chain A and a score of 0.018 (valine) selected for
automated mutation (00:02:04)
[INFO] AutoMut: Residue number 46 from chain A and a score of 0.000 omitted from automated
mutation (excluded by the user). (00:02:04)
[INFO] AutoMut: Residue number 47 from chain A and a score of 0.000 omitted from automated
mutation (excluded by the user). (00:02:04)
[INFO] AutoMut: Residue number 49 from chain A and a score of 0.000 omitted from automated
mutation (excluded by the user). (00:02:04)
[INFO] AutoMut: Residue number 52 from chain A and a score of 0.000 omitted from automated
mutation (excluded by the user). (00:02:04)
[INFO] AutoMut: Residue number 56 from chain A and a score of 0.000 omitted from automated
mutation (excluded by the user). (00:02:04)
[INFO] AutoMut: Residue number 60 from chain A and a score of 0.000 omitted from automated
mutation (excluded by the user). (00:02:04)
[INFO] AutoMut: Mutating residue number 105 from chain A (leucine) into glutamic acid (00:02:04)
[INFO] AutoMut: Mutating residue number 105 from chain A (leucine) into lysine (00:02:04)
[INFO] AutoMut: Mutating residue number 105 from chain A (leucine) into aspartic acid (00:02:04)
[INFO] AutoMut: Mutating residue number 105 from chain A (leucine) into arginine (00:02:14)
[INFO] AutoMut: Mutating residue number 28 from chain A (valine) into glutamic acid (00:02:15)
[INFO] AutoMut: Mutating residue number 28 from chain A (valine) into lysine (00:02:15)
[INFO] AutoMut: Mutating residue number 28 from chain A (valine) into aspartic acid (00:02:21)
[INFO] AutoMut: Mutating residue number 28 from chain A (valine) into arginine (00:02:25)
[INFO] AutoMut: Mutating residue number 72 from chain A (valine) into glutamic acid (00:02:25)
[INFO] AutoMut: Mutating residue number 72 from chain A (valine) into lysine (00:02:26)
[INFO] AutoMut: Mutating residue number 72 from chain A (valine) into aspartic acid (00:02:30)
[INFO] AutoMut: Mutating residue number 72 from chain A (valine) into arginine (00:02:34)
[INFO] AutoMut: Effect of mutation residue number 105 from chain A (leucine) into glutamic
acid: Energy difference: 1.5415 kcal/mol, Difference in average score from
the base case: -0.0942 (00:02:47)
[INFO] AutoMut: Effect of mutation residue number 105 from chain A (leucine) into lysine:
Energy difference: 0.9071 kcal/mol, Difference in average score from the
base case: -0.0969 (00:02:47)
[INFO] AutoMut: Effect of mutation residue number 105 from chain A (leucine) into aspartic
acid: Energy difference: 2.0187 kcal/mol, Difference in average score from
the base case: -0.0904 (00:02:47)
[INFO] AutoMut: Effect of mutation residue number 105 from chain A (leucine) into arginine:
Energy difference: 0.9335 kcal/mol, Difference in average score from the
base case: -0.0991 (00:02:47)
[INFO] AutoMut: Effect of mutation residue number 28 from chain A (valine) into glutamic
acid: Energy difference: 0.0344 kcal/mol, Difference in average score from
the base case: -0.1114 (00:02:47)
[INFO] AutoMut: Effect of mutation residue number 28 from chain A (valine) into lysine:
Energy difference: -0.7384 kcal/mol, Difference in average score from the
base case: -0.0900 (00:02:47)
[INFO] AutoMut: Effect of mutation residue number 28 from chain A (valine) into aspartic
acid: Energy difference: 1.0802 kcal/mol, Difference in average score from
the base case: -0.1134 (00:02:47)
[INFO] AutoMut: Effect of mutation residue number 28 from chain A (valine) into arginine:
Energy difference: -0.2715 kcal/mol, Difference in average score from the
base case: -0.0916 (00:02:47)
[INFO] AutoMut: Effect of mutation residue number 72 from chain A (valine) into glutamic
acid: Energy difference: 0.2333 kcal/mol, Difference in average score from
the base case: -0.1149 (00:02:47)
[INFO] AutoMut: Effect of mutation residue number 72 from chain A (valine) into lysine:
Energy difference: -0.0053 kcal/mol, Difference in average score from the
base case: -0.1081 (00:02:47)
[INFO] AutoMut: Effect of mutation residue number 72 from chain A (valine) into aspartic
acid: Energy difference: 0.0633 kcal/mol, Difference in average score from
the base case: -0.1166 (00:02:47)
[INFO] AutoMut: Effect of mutation residue number 72 from chain A (valine) into arginine:
Energy difference: -0.3181 kcal/mol, Difference in average score from the
base case: -0.1213 (00:02:47)
[INFO] Main: Simulation completed successfully. (00:02:49)
|
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 | -0.2210 | |
| 2 | K | A | -2.0805 | |
| 3 | K | A | -2.6604 | |
| 4 | L | A | 0.0000 | |
| 5 | H | A | -2.1164 | |
| 6 | I | A | 0.0000 | |
| 7 | T | A | -1.3169 | |
| 8 | L | A | 0.0000 | |
| 9 | T | A | -1.0437 | |
| 10 | I | A | 0.0000 | |
| 11 | N | A | -1.8133 | |
| 12 | G | A | -1.6408 | |
| 13 | E | A | -2.1611 | |
| 14 | T | A | -1.4888 | |
| 15 | Y | A | 0.0000 | |
| 16 | E | A | -2.1995 | |
| 17 | F | A | 0.0000 | |
| 18 | D | A | -2.6597 | |
| 19 | T | A | 0.0000 | |
| 20 | E | A | -2.5091 | |
| 21 | L | A | 0.0000 | |
| 22 | E | A | -2.3451 | |
| 23 | P | A | -2.3722 | |
| 24 | K | A | -2.7592 | |
| 25 | S | A | -2.2043 | |
| 26 | E | A | -2.3144 | |
| 27 | T | A | -0.5313 | |
| 28 | V | A | 0.2433 | |
| 29 | S | A | 0.0000 | |
| 30 | S | A | -1.1557 | |
| 31 | D | A | -1.9626 | |
| 32 | G | A | -1.2348 | |
| 33 | R | A | -1.4152 | |
| 34 | I | A | 0.0000 | |
| 35 | T | A | -0.6526 | |
| 36 | L | A | 0.0000 | |
| 37 | V | A | 0.0000 | |
| 38 | V | A | 0.0000 | |
| 39 | E | A | -2.4876 | |
| 40 | K | A | -3.0936 | |
| 41 | K | A | -3.8171 | |
| 42 | E | A | -3.3439 | |
| 43 | G | A | -2.8486 | |
| 44 | E | A | -3.2398 | |
| 45 | L | A | 0.0000 | |
| 46 | S | A | 0.0000 | |
| 47 | V | A | 0.0000 | |
| 48 | L | A | -1.3026 | |
| 49 | L | A | 0.0000 | |
| 50 | R | A | -2.4412 | |
| 51 | N | A | -1.9392 | |
| 52 | A | A | 0.0000 | |
| 53 | V | A | -0.4623 | |
| 54 | Q | A | -1.2887 | |
| 55 | A | A | -0.7847 | |
| 56 | D | A | 0.0000 | |
| 57 | E | A | -1.4675 | |
| 58 | G | A | -0.8893 | |
| 59 | E | A | -0.8670 | |
| 60 | Y | A | 0.0000 | |
| 61 | L | A | -0.8222 | |
| 62 | V | A | 0.0000 | |
| 63 | E | A | -2.1219 | |
| 64 | V | A | 0.0000 | |
| 65 | D | A | -2.2867 | |
| 66 | G | A | -1.6782 | |
| 67 | L | A | -1.5756 | |
| 68 | K | A | -2.5189 | |
| 69 | S | A | -1.7913 | |
| 70 | R | A | -2.0041 | |
| 71 | N | A | -0.9528 | |
| 72 | V | A | 0.0180 | |
| 73 | G | A | 0.0000 | |
| 74 | K | A | -2.5904 | |
| 75 | V | A | -2.4528 | |
| 76 | E | A | -3.1271 | |
| 77 | N | A | -2.4696 | |
| 78 | G | A | -2.0185 | |
| 79 | V | A | -2.0969 | |
| 80 | I | A | 0.0000 | |
| 81 | R | A | -2.2243 | |
| 82 | L | A | 0.0000 | |
| 83 | T | A | -1.0446 | |
| 84 | F | A | 0.0000 | |
| 85 | P | A | -2.2631 | |
| 86 | K | A | -3.2708 | |
| 87 | E | A | -3.1175 | |
| 88 | M | A | 0.0000 | |
| 89 | L | A | 0.0000 | |
| 90 | E | A | -3.2816 | |
| 91 | V | A | -2.4694 | |
| 92 | I | A | 0.0000 | |
| 93 | E | A | -3.1841 | |
| 94 | K | A | -3.2282 | |
| 95 | N | A | -2.8467 | |
| 96 | P | A | -2.2023 | |
| 97 | E | A | -3.0348 | |
| 98 | T | A | 0.0000 | |
| 99 | T | A | -1.4529 | |
| 100 | I | A | 0.0000 | |
| 101 | N | A | -1.3792 | |
| 102 | I | A | 0.0000 | |
| 103 | T | A | -0.5677 | |
| 104 | Q | A | -0.3367 | |
| 105 | L | A | 0.6360 |
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 |
|||
| VK28A | -0.7384 | -0.09 | View | CSV | PDB |
| VR72A | -0.3181 | -0.1213 | View | CSV | PDB |
| VR28A | -0.2715 | -0.0916 | View | CSV | PDB |
| VK72A | -0.0053 | -0.1081 | View | CSV | PDB |
| LK105A | 0.9071 | -0.0969 | View | CSV | PDB |
| LR105A | 0.9335 | -0.0991 | 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