| Chain sequence(s) |
D: STYRVRSSGLTCSTCPPGTHKERDCSLNTETICKACGEGEYTAHNNSLPKCLACKSCFNATEIETKSCDPTSDTICACREGYSINNLGECN
input PDB |
| Selected Chain(s) | D |
| Distance of aggregation | 10 Å |
| FoldX usage | Yes |
| 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 D chain(s) selected (00:00:00)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:00)
[INFO] FoldX: Starting FoldX energy minimalization (00:00:00)
[INFO] Analysis: Starting Aggrescan3D on folded.pdb (00:00:41)
[INFO] Auto_mut: Residue number 58 from chain D and a score of 0.831 (phenylalanine)
selected for automated muatation (00:00:42)
[INFO] Auto_mut: Residue number 84 from chain D and a score of 0.830 (isoleucine) selected
for automated muatation (00:00:42)
[INFO] Auto_mut: Residue number 27 from chain D and a score of 0.607 (leucine) selected for
automated muatation (00:00:42)
[INFO] Auto_mut: Residue number 75 from chain D and a score of 0.523 (isoleucine) selected
for automated muatation (00:00:42)
[INFO] Auto_mut: Residue number 87 from chain D and a score of 0.413 (leucine) selected for
automated muatation (00:00:42)
[INFO] Auto_mut: Residue number 52 from chain D and a score of 0.233 (leucine) selected for
automated muatation (00:00:42)
[INFO] Auto_mut: Mutating residue number 84 from chain D (isoleucine) into glutamic acid (00:00:42)
[INFO] Auto_mut: Mutating residue number 58 from chain D (phenylalanine) into aspartic acid
Mutating residue number 58 from chain D (phenylalanine) into aspartic acid (00:00:42)
[INFO] Auto_mut: Mutating residue number 58 from chain D (phenylalanine) into glutamic acid
Mutating residue number 58 from chain D (phenylalanine) into glutamic acid (00:00:42)
[INFO] Auto_mut: Mutating residue number 58 from chain D (phenylalanine) into arginine (00:01:13)
[INFO] Auto_mut: Mutating residue number 84 from chain D (isoleucine) into lysine (00:01:15)
[INFO] Auto_mut: Mutating residue number 58 from chain D (phenylalanine) into lysine (00:01:18)
[INFO] Auto_mut: Mutating residue number 84 from chain D (isoleucine) into aspartic acid (00:01:55)
[INFO] Auto_mut: Mutating residue number 27 from chain D (leucine) into glutamic acid (00:02:03)
[INFO] Auto_mut: Mutating residue number 27 from chain D (leucine) into aspartic acid (00:02:07)
[INFO] Auto_mut: Mutating residue number 84 from chain D (isoleucine) into arginine (00:02:25)
[INFO] Auto_mut: Mutating residue number 27 from chain D (leucine) into lysine (00:02:35)
[INFO] Auto_mut: Mutating residue number 27 from chain D (leucine) into arginine (00:02:37)
[INFO] Auto_mut: Mutating residue number 75 from chain D (isoleucine) into glutamic acid (00:03:01)
[INFO] Auto_mut: Mutating residue number 75 from chain D (isoleucine) into aspartic acid (00:03:09)
[INFO] Auto_mut: Mutating residue number 87 from chain D (leucine) into glutamic acid (00:03:10)
[INFO] Auto_mut: Mutating residue number 75 from chain D (isoleucine) into lysine (00:03:33)
[INFO] Auto_mut: Mutating residue number 87 from chain D (leucine) into lysine (00:03:45)
[INFO] Auto_mut: Mutating residue number 75 from chain D (isoleucine) into arginine (00:03:51)
[INFO] Auto_mut: Mutating residue number 87 from chain D (leucine) into aspartic acid (00:04:26)
[INFO] Auto_mut: Mutating residue number 52 from chain D (leucine) into glutamic acid (00:04:27)
[INFO] Auto_mut: Mutating residue number 52 from chain D (leucine) into aspartic acid (00:04:46)
[INFO] Auto_mut: Mutating residue number 87 from chain D (leucine) into arginine (00:04:59)
[INFO] Auto_mut: Mutating residue number 52 from chain D (leucine) into lysine (00:05:15)
[INFO] Auto_mut: Mutating residue number 52 from chain D (leucine) into arginine (00:05:20)
[INFO] Auto_mut: Effect of mutation residue number 58 from chain D (phenylalanine) into
glutamic acid: Energy difference: 1.0544 kcal/mol, Difference in average
score from the base case: -0.2200 (00:06:04)
[INFO] Auto_mut: Effect of mutation residue number 58 from chain D (phenylalanine) into
lysine: Energy difference: 0.3918 kcal/mol, Difference in average score
from the base case: -0.1970 (00:06:04)
[INFO] Auto_mut: Effect of mutation residue number 58 from chain D (phenylalanine) into
aspartic acid: Energy difference: 1.2340 kcal/mol, Difference in average
score from the base case: -0.2181 (00:06:04)
[INFO] Auto_mut: Effect of mutation residue number 58 from chain D (phenylalanine) into
arginine: Energy difference: -0.0127 kcal/mol, Difference in average score
from the base case: -0.1139 (00:06:04)
[INFO] Auto_mut: Effect of mutation residue number 84 from chain D (isoleucine) into
glutamic acid: Energy difference: 0.7479 kcal/mol, Difference in average
score from the base case: -0.2165 (00:06:04)
[INFO] Auto_mut: Effect of mutation residue number 84 from chain D (isoleucine) into lysine:
Energy difference: -0.0631 kcal/mol, Difference in average score from the
base case: -0.2052 (00:06:04)
[INFO] Auto_mut: Effect of mutation residue number 84 from chain D (isoleucine) into
aspartic acid: Energy difference: 1.0807 kcal/mol, Difference in average
score from the base case: -0.2119 (00:06:04)
[INFO] Auto_mut: Effect of mutation residue number 84 from chain D (isoleucine) into
arginine: Energy difference: -0.5488 kcal/mol, Difference in average score
from the base case: -0.2151 (00:06:04)
[INFO] Auto_mut: Effect of mutation residue number 27 from chain D (leucine) into glutamic
acid: Energy difference: 0.1488 kcal/mol, Difference in average score from
the base case: -0.1543 (00:06:04)
[INFO] Auto_mut: Effect of mutation residue number 27 from chain D (leucine) into lysine:
Energy difference: 0.0174 kcal/mol, Difference in average score from the
base case: -0.1527 (00:06:04)
[INFO] Auto_mut: Effect of mutation residue number 27 from chain D (leucine) into aspartic
acid: Energy difference: 0.2623 kcal/mol, Difference in average score from
the base case: -0.1497 (00:06:04)
[INFO] Auto_mut: Effect of mutation residue number 27 from chain D (leucine) into arginine:
Energy difference: -0.0436 kcal/mol, Difference in average score from the
base case: -0.1591 (00:06:04)
[INFO] Auto_mut: Effect of mutation residue number 75 from chain D (isoleucine) into
glutamic acid: Energy difference: 0.8148 kcal/mol, Difference in average
score from the base case: -0.2107 (00:06:04)
[INFO] Auto_mut: Effect of mutation residue number 75 from chain D (isoleucine) into lysine:
Energy difference: 0.4365 kcal/mol, Difference in average score from the
base case: -0.1288 (00:06:04)
[INFO] Auto_mut: Effect of mutation residue number 75 from chain D (isoleucine) into
aspartic acid: Energy difference: 1.0932 kcal/mol, Difference in average
score from the base case: -0.1454 (00:06:04)
[INFO] Auto_mut: Effect of mutation residue number 75 from chain D (isoleucine) into
arginine: Energy difference: 0.6626 kcal/mol, Difference in average score
from the base case: -0.1039 (00:06:04)
[INFO] Auto_mut: Effect of mutation residue number 87 from chain D (leucine) into glutamic
acid: Energy difference: 0.7051 kcal/mol, Difference in average score from
the base case: -0.1142 (00:06:04)
[INFO] Auto_mut: Effect of mutation residue number 87 from chain D (leucine) into lysine:
Energy difference: 0.1872 kcal/mol, Difference in average score from the
base case: -0.1264 (00:06:04)
[INFO] Auto_mut: Effect of mutation residue number 87 from chain D (leucine) into aspartic
acid: Energy difference: 0.6114 kcal/mol, Difference in average score from
the base case: -0.1146 (00:06:04)
[INFO] Auto_mut: Effect of mutation residue number 87 from chain D (leucine) into arginine:
Energy difference: 0.0357 kcal/mol, Difference in average score from the
base case: -0.1133 (00:06:04)
[INFO] Auto_mut: Effect of mutation residue number 52 from chain D (leucine) into glutamic
acid: Energy difference: 0.6812 kcal/mol, Difference in average score from
the base case: -0.0992 (00:06:04)
[INFO] Auto_mut: Effect of mutation residue number 52 from chain D (leucine) into lysine:
Energy difference: -0.0490 kcal/mol, Difference in average score from the
base case: -0.0931 (00:06:04)
[INFO] Auto_mut: Effect of mutation residue number 52 from chain D (leucine) into aspartic
acid: Energy difference: 0.7425 kcal/mol, Difference in average score from
the base case: -0.0944 (00:06:04)
[INFO] Auto_mut: Effect of mutation residue number 52 from chain D (leucine) into arginine:
Energy difference: -0.0478 kcal/mol, Difference in average score from the
base case: -0.1541 (00:06:04)
[INFO] Main: Simulation completed successfully. (00:06:07)
|
The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.
| residue index | residue name | chain | Aggrescan3D score | mutation |
|---|---|---|---|---|
| residue index | residue name | chain | Aggrescan3D score | |
| 1 | S | D | -0.5682 | |
| 2 | T | D | -0.6985 | |
| 3 | Y | D | -1.0388 | |
| 4 | R | D | -2.2780 | |
| 5 | V | D | -1.7438 | |
| 6 | R | D | -2.4001 | |
| 7 | S | D | -1.3793 | |
| 8 | S | D | -0.9562 | |
| 9 | G | D | -1.2023 | |
| 10 | L | D | -0.5095 | |
| 11 | T | D | -0.7879 | |
| 12 | C | D | 0.0000 | |
| 13 | S | D | -0.7938 | |
| 14 | T | D | -0.8624 | |
| 15 | C | D | 0.0000 | |
| 16 | P | D | -1.2331 | |
| 17 | P | D | -1.0179 | |
| 18 | G | D | 0.0000 | |
| 19 | T | D | -1.1290 | |
| 20 | H | D | 0.0000 | |
| 21 | K | D | -1.5792 | |
| 22 | E | D | -2.3327 | |
| 23 | R | D | -2.5029 | |
| 24 | D | D | -1.7474 | |
| 25 | C | D | -1.1147 | |
| 26 | S | D | -0.5082 | |
| 27 | L | D | 0.6074 | |
| 28 | N | D | -0.9660 | |
| 29 | T | D | -0.9812 | |
| 30 | E | D | -1.7587 | |
| 31 | T | D | -1.0974 | |
| 32 | I | D | -0.1203 | |
| 33 | C | D | -0.7013 | |
| 34 | K | D | -1.7589 | |
| 35 | A | D | -1.3063 | |
| 36 | C | D | -1.3104 | |
| 37 | G | D | -1.9988 | |
| 38 | E | D | -2.4132 | |
| 39 | G | D | -1.7681 | |
| 40 | E | D | -1.6336 | |
| 41 | Y | D | -0.7973 | |
| 42 | T | D | 0.0000 | |
| 43 | A | D | -0.7955 | |
| 44 | H | D | -1.7256 | |
| 45 | N | D | -1.9425 | |
| 46 | N | D | -1.1819 | |
| 47 | S | D | -1.1988 | |
| 48 | L | D | -0.3879 | |
| 49 | P | D | -1.5730 | |
| 50 | K | D | -1.9505 | |
| 51 | C | D | 0.0000 | |
| 52 | L | D | 0.2334 | |
| 53 | A | D | -0.6551 | |
| 54 | C | D | -0.9974 | |
| 55 | K | D | -1.3267 | |
| 56 | S | D | -0.6647 | |
| 57 | C | D | 0.0686 | |
| 58 | F | D | 0.8307 | |
| 59 | N | D | -0.3922 | |
| 60 | A | D | -0.0184 | |
| 61 | T | D | -0.3630 | |
| 62 | E | D | -0.1329 | |
| 63 | I | D | 0.0641 | |
| 64 | E | D | -1.0750 | |
| 65 | T | D | -0.5472 | |
| 66 | K | D | -0.8672 | |
| 67 | S | D | -1.0313 | |
| 68 | C | D | -1.2116 | |
| 69 | D | D | -1.2921 | |
| 70 | P | D | -0.9219 | |
| 71 | T | D | -0.5974 | |
| 72 | S | D | -0.3601 | |
| 73 | D | D | -0.5400 | |
| 74 | T | D | 0.0000 | |
| 75 | I | D | 0.5234 | |
| 76 | C | D | -0.1589 | |
| 77 | A | D | 0.1892 | |
| 78 | C | D | -0.5147 | |
| 79 | R | D | -1.4937 | |
| 80 | E | D | -2.0645 | |
| 81 | G | D | -1.4132 | |
| 82 | Y | D | -0.6863 | |
| 83 | S | D | -0.3776 | |
| 84 | I | D | 0.8298 | |
| 85 | N | D | -0.5075 | |
| 86 | N | D | -0.7827 | |
| 87 | L | D | 0.4133 | |
| 88 | G | D | -0.5278 | |
| 89 | E | D | -1.0447 | |
| 90 | C | D | 0.0000 | |
| 91 | N | D | -1.3319 |
Automated mutations analysis
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 |
|||
| IR84D | -0.5488 | -0.2151 | View | CSV | PDB |
| IK84D | -0.0631 | -0.2052 | View | CSV | PDB |
| LR27D | -0.0436 | -0.1591 | View | CSV | PDB |
| LR52D | -0.0478 | -0.1541 | View | CSV | PDB |
| FR58D | -0.0127 | -0.1139 | View | CSV | PDB |
| LK52D | -0.049 | -0.0931 | View | CSV | PDB |
| LK27D | 0.0174 | -0.1527 | View | CSV | PDB |
| LR87D | 0.0357 | -0.1133 | View | CSV | PDB |
| LK87D | 0.1872 | -0.1264 | View | CSV | PDB |
| FK58D | 0.3918 | -0.197 | View | CSV | PDB |
| IK75D | 0.4365 | -0.1288 | View | CSV | PDB |
| IE75D | 0.8148 | -0.2107 | 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