| Chain sequence(s) |
A: MRSAQFPLFISPLSFCIIGALALLAMSQRCAPSINRNNLNHEDGDDGNINDNGDNNVNGDDGNINNVNDNNNFLQQQRYDEALSIEGLSWDNITEEERDILMSLLLNRYINASMLPWNNDGIPVVVNVIRSALPRNYGQFIGYTGLLEH
input PDB |
| Selected Chain(s) | A |
| 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 A 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 (00:00:56)
[INFO] Auto_mut: Residue number 18 from chain A and a score of 4.399 (isoleucine) selected
for automated muatation (00:00:57)
[INFO] Auto_mut: Residue number 17 from chain A and a score of 4.383 (isoleucine) selected
for automated muatation (00:00:57)
[INFO] Auto_mut: Residue number 15 from chain A and a score of 4.050 (phenylalanine)
selected for automated muatation (00:00:57)
[INFO] Auto_mut: Residue number 21 from chain A and a score of 3.748 (leucine) selected for
automated muatation (00:00:57)
[INFO] Auto_mut: Residue number 16 from chain A and a score of 3.707 (cysteine) selected for
automated muatation (00:00:57)
[INFO] Auto_mut: Residue number 10 from chain A and a score of 3.404 (isoleucine) selected
for automated muatation (00:00:57)
[INFO] Auto_mut: Mutating residue number 18 from chain A (isoleucine) into glutamic acid (00:00:57)
[INFO] Auto_mut: Mutating residue number 18 from chain A (isoleucine) into aspartic acid (00:00:57)
[INFO] Auto_mut: Mutating residue number 17 from chain A (isoleucine) into glutamic acid (00:00:57)
[INFO] Auto_mut: Mutating residue number 18 from chain A (isoleucine) into arginine (00:01:35)
[INFO] Auto_mut: Mutating residue number 17 from chain A (isoleucine) into lysine (00:01:36)
[INFO] Auto_mut: Mutating residue number 18 from chain A (isoleucine) into lysine (00:01:39)
[INFO] Auto_mut: Mutating residue number 17 from chain A (isoleucine) into aspartic acid (00:02:23)
[INFO] Auto_mut: Mutating residue number 15 from chain A (phenylalanine) into glutamic acid
Mutating residue number 15 from chain A (phenylalanine) into glutamic acid (00:02:27)
[INFO] Auto_mut: Mutating residue number 15 from chain A (phenylalanine) into aspartic acid
Mutating residue number 15 from chain A (phenylalanine) into aspartic acid (00:02:41)
[INFO] Auto_mut: Mutating residue number 17 from chain A (isoleucine) into arginine (00:03:00)
[INFO] Auto_mut: Mutating residue number 15 from chain A (phenylalanine) into lysine (00:03:10)
[INFO] Auto_mut: Mutating residue number 15 from chain A (phenylalanine) into arginine (00:03:18)
[INFO] Auto_mut: Mutating residue number 21 from chain A (leucine) into glutamic acid (00:03:46)
[INFO] Auto_mut: Mutating residue number 21 from chain A (leucine) into aspartic acid (00:04:03)
[INFO] Auto_mut: Mutating residue number 16 from chain A (cysteine) into glutamic acid (00:04:05)
[INFO] Auto_mut: Mutating residue number 21 from chain A (leucine) into lysine (00:04:28)
[INFO] Auto_mut: Mutating residue number 21 from chain A (leucine) into arginine (00:04:40)
[INFO] Auto_mut: Mutating residue number 16 from chain A (cysteine) into lysine (00:04:44)
[INFO] Auto_mut: Mutating residue number 16 from chain A (cysteine) into aspartic acid (00:05:21)
[INFO] Auto_mut: Mutating residue number 10 from chain A (isoleucine) into glutamic acid (00:05:25)
[INFO] Auto_mut: Mutating residue number 10 from chain A (isoleucine) into aspartic acid (00:05:33)
[INFO] Auto_mut: Mutating residue number 16 from chain A (cysteine) into arginine (00:05:58)
[INFO] Auto_mut: Mutating residue number 10 from chain A (isoleucine) into lysine (00:06:05)
[INFO] Auto_mut: Mutating residue number 10 from chain A (isoleucine) into arginine (00:06:11)
[INFO] Auto_mut: Effect of mutation residue number 18 from chain A (isoleucine) into
glutamic acid: Energy difference: 0.3909 kcal/mol, Difference in average
score from the base case: -0.0865 (00:07:02)
[INFO] Auto_mut: Effect of mutation residue number 18 from chain A (isoleucine) into lysine:
Energy difference: 0.3542 kcal/mol, Difference in average score from the
base case: -0.0838 (00:07:02)
[INFO] Auto_mut: Effect of mutation residue number 18 from chain A (isoleucine) into
aspartic acid: Energy difference: 0.8315 kcal/mol, Difference in average
score from the base case: -0.0948 (00:07:02)
[INFO] Auto_mut: Effect of mutation residue number 18 from chain A (isoleucine) into
arginine: Energy difference: 0.2068 kcal/mol, Difference in average score
from the base case: -0.0681 (00:07:02)
[INFO] Auto_mut: Effect of mutation residue number 17 from chain A (isoleucine) into
glutamic acid: Energy difference: -0.1541 kcal/mol, Difference in average
score from the base case: -0.0863 (00:07:02)
[INFO] Auto_mut: Effect of mutation residue number 17 from chain A (isoleucine) into lysine:
Energy difference: -0.0473 kcal/mol, Difference in average score from the
base case: -0.0881 (00:07:02)
[INFO] Auto_mut: Effect of mutation residue number 17 from chain A (isoleucine) into
aspartic acid: Energy difference: 0.1624 kcal/mol, Difference in average
score from the base case: -0.0894 (00:07:02)
[INFO] Auto_mut: Effect of mutation residue number 17 from chain A (isoleucine) into
arginine: Energy difference: 0.0321 kcal/mol, Difference in average score
from the base case: -0.0889 (00:07:02)
[INFO] Auto_mut: Effect of mutation residue number 15 from chain A (phenylalanine) into
glutamic acid: Energy difference: -0.1946 kcal/mol, Difference in average
score from the base case: -0.0910 (00:07:02)
[INFO] Auto_mut: Effect of mutation residue number 15 from chain A (phenylalanine) into
lysine: Energy difference: -0.2714 kcal/mol, Difference in average score
from the base case: -0.0964 (00:07:02)
[INFO] Auto_mut: Effect of mutation residue number 15 from chain A (phenylalanine) into
aspartic acid: Energy difference: 0.0123 kcal/mol, Difference in average
score from the base case: -0.0926 (00:07:02)
[INFO] Auto_mut: Effect of mutation residue number 15 from chain A (phenylalanine) into
arginine: Energy difference: -0.3597 kcal/mol, Difference in average score
from the base case: -0.0860 (00:07:02)
[INFO] Auto_mut: Effect of mutation residue number 21 from chain A (leucine) into glutamic
acid: Energy difference: 0.2594 kcal/mol, Difference in average score from
the base case: -0.0841 (00:07:02)
[INFO] Auto_mut: Effect of mutation residue number 21 from chain A (leucine) into lysine:
Energy difference: 0.0942 kcal/mol, Difference in average score from the
base case: -0.0819 (00:07:02)
[INFO] Auto_mut: Effect of mutation residue number 21 from chain A (leucine) into aspartic
acid: Energy difference: 0.3718 kcal/mol, Difference in average score from
the base case: -0.0851 (00:07:02)
[INFO] Auto_mut: Effect of mutation residue number 21 from chain A (leucine) into arginine:
Energy difference: -0.2155 kcal/mol, Difference in average score from the
base case: -0.0870 (00:07:02)
[INFO] Auto_mut: Effect of mutation residue number 16 from chain A (cysteine) into glutamic
acid: Energy difference: -0.5856 kcal/mol, Difference in average score from
the base case: -0.0503 (00:07:02)
[INFO] Auto_mut: Effect of mutation residue number 16 from chain A (cysteine) into lysine:
Energy difference: -0.5242 kcal/mol, Difference in average score from the
base case: -0.0583 (00:07:02)
[INFO] Auto_mut: Effect of mutation residue number 16 from chain A (cysteine) into aspartic
acid: Energy difference: -0.4483 kcal/mol, Difference in average score from
the base case: -0.0580 (00:07:02)
[INFO] Auto_mut: Effect of mutation residue number 16 from chain A (cysteine) into arginine:
Energy difference: -0.6407 kcal/mol, Difference in average score from the
base case: -0.0528 (00:07:02)
[INFO] Auto_mut: Effect of mutation residue number 10 from chain A (isoleucine) into
glutamic acid: Energy difference: -0.5868 kcal/mol, Difference in average
score from the base case: -0.0678 (00:07:02)
[INFO] Auto_mut: Effect of mutation residue number 10 from chain A (isoleucine) into lysine:
Energy difference: -0.6641 kcal/mol, Difference in average score from the
base case: -0.0629 (00:07:02)
[INFO] Auto_mut: Effect of mutation residue number 10 from chain A (isoleucine) into
aspartic acid: Energy difference: -0.3780 kcal/mol, Difference in average
score from the base case: -0.0666 (00:07:02)
[INFO] Auto_mut: Effect of mutation residue number 10 from chain A (isoleucine) into
arginine: Energy difference: 1.3073 kcal/mol, Difference in average score
from the base case: -0.0677 (00:07:02)
[INFO] Main: Simulation completed successfully. (00:07:07)
|
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 | M | A | 0.1196 | |
| 2 | R | A | -1.5709 | |
| 3 | S | A | -1.1823 | |
| 4 | A | A | -1.0349 | |
| 5 | Q | A | -1.3573 | |
| 6 | F | A | -0.2087 | |
| 7 | P | A | 0.4421 | |
| 8 | L | A | 1.4834 | |
| 9 | F | A | 2.9649 | |
| 10 | I | A | 3.4035 | |
| 11 | S | A | 2.2172 | |
| 12 | P | A | 1.9064 | |
| 13 | L | A | 3.0547 | |
| 14 | S | A | 3.0431 | |
| 15 | F | A | 4.0495 | |
| 16 | C | A | 3.7068 | |
| 17 | I | A | 4.3831 | |
| 18 | I | A | 4.3991 | |
| 19 | G | A | 3.1824 | |
| 20 | A | A | 3.2085 | |
| 21 | L | A | 3.7479 | |
| 22 | A | A | 2.8997 | |
| 23 | L | A | 3.1835 | |
| 24 | L | A | 2.8833 | |
| 25 | A | A | 1.5554 | |
| 26 | M | A | 1.3207 | |
| 27 | S | A | 0.1849 | |
| 28 | Q | A | -1.2476 | |
| 29 | R | A | -1.8186 | |
| 30 | C | A | -0.4027 | |
| 31 | A | A | 0.0068 | |
| 32 | P | A | 0.0450 | |
| 33 | S | A | 0.1452 | |
| 34 | I | A | 0.5674 | |
| 35 | N | A | -1.8545 | |
| 36 | R | A | -2.6050 | |
| 37 | N | A | -2.7057 | |
| 38 | N | A | -2.3696 | |
| 39 | L | A | -0.9575 | |
| 40 | N | A | -2.3860 | |
| 41 | H | A | -2.7674 | |
| 42 | E | A | -3.7587 | |
| 43 | D | A | -4.0398 | |
| 44 | G | A | -3.4910 | |
| 45 | D | A | -3.9324 | |
| 46 | D | A | -3.3913 | |
| 47 | G | A | -2.2040 | |
| 48 | N | A | -1.9234 | |
| 49 | I | A | -0.3276 | |
| 50 | N | A | -2.0076 | |
| 51 | D | A | -2.9493 | |
| 52 | N | A | -3.0131 | |
| 53 | G | A | -3.0704 | |
| 54 | D | A | -3.2829 | |
| 55 | N | A | -2.7880 | |
| 56 | N | A | -2.0228 | |
| 57 | V | A | -0.4024 | |
| 58 | N | A | -1.7666 | |
| 59 | G | A | -2.0209 | |
| 60 | D | A | -3.2268 | |
| 61 | D | A | -3.1772 | |
| 62 | G | A | -2.1747 | |
| 63 | N | A | -1.7443 | |
| 64 | I | A | 0.3156 | |
| 65 | N | A | -1.0006 | |
| 66 | N | A | -1.3823 | |
| 67 | V | A | -0.4286 | |
| 68 | N | A | -2.6943 | |
| 69 | D | A | -2.9924 | |
| 70 | N | A | -2.7003 | |
| 71 | N | A | -2.6122 | |
| 72 | N | A | -2.2270 | |
| 73 | F | A | 0.1489 | |
| 74 | L | A | 0.1094 | |
| 75 | Q | A | -1.9269 | |
| 76 | Q | A | -2.0877 | |
| 77 | Q | A | -2.2204 | |
| 78 | R | A | -2.8277 | |
| 79 | Y | A | -1.4094 | |
| 80 | D | A | -1.9473 | |
| 81 | E | A | -1.4815 | |
| 82 | A | A | -0.3332 | |
| 83 | L | A | -0.1717 | |
| 84 | S | A | -0.3358 | |
| 85 | I | A | 0.0000 | |
| 86 | E | A | -1.4958 | |
| 87 | G | A | 0.0000 | |
| 88 | L | A | 0.2794 | |
| 89 | S | A | -0.4339 | |
| 90 | W | A | -0.7316 | |
| 91 | D | A | -2.2295 | |
| 92 | N | A | -2.1168 | |
| 93 | I | A | 0.0000 | |
| 94 | T | A | -2.4551 | |
| 95 | E | A | -3.6898 | |
| 96 | E | A | -3.4983 | |
| 97 | E | A | -2.5605 | |
| 98 | R | A | -2.6876 | |
| 99 | D | A | -2.9617 | |
| 100 | I | A | 0.0000 | |
| 101 | L | A | 0.0000 | |
| 102 | M | A | -0.3273 | |
| 103 | S | A | -0.1343 | |
| 104 | L | A | 0.0000 | |
| 105 | L | A | -0.1783 | |
| 106 | L | A | 0.7917 | |
| 107 | N | A | -0.5625 | |
| 108 | R | A | -1.5814 | |
| 109 | Y | A | -0.4615 | |
| 110 | I | A | 0.0000 | |
| 111 | N | A | -1.4016 | |
| 112 | A | A | -0.9786 | |
| 113 | S | A | -0.9459 | |
| 114 | M | A | -0.6387 | |
| 115 | L | A | 0.0000 | |
| 116 | P | A | 0.0000 | |
| 117 | W | A | -0.4745 | |
| 118 | N | A | -1.5158 | |
| 119 | N | A | -1.3318 | |
| 120 | D | A | -1.8538 | |
| 121 | G | A | -0.9424 | |
| 122 | I | A | -0.2518 | |
| 123 | P | A | -0.5246 | |
| 124 | V | A | 0.0000 | |
| 125 | V | A | 0.0000 | |
| 126 | V | A | 0.0000 | |
| 127 | N | A | -0.4585 | |
| 128 | V | A | 0.0000 | |
| 129 | I | A | -1.5198 | |
| 130 | R | A | -1.7149 | |
| 131 | S | A | -1.4723 | |
| 132 | A | A | -0.3682 | |
| 133 | L | A | 0.1735 | |
| 134 | P | A | -0.3177 | |
| 135 | R | A | -0.5216 | |
| 136 | N | A | -1.0556 | |
| 137 | Y | A | -0.9228 | |
| 138 | G | A | 0.0000 | |
| 139 | Q | A | -0.3235 | |
| 140 | F | A | 0.7641 | |
| 141 | I | A | 1.4295 | |
| 142 | G | A | 1.1107 | |
| 143 | Y | A | 0.9735 | |
| 144 | T | A | 0.3395 | |
| 145 | G | A | 0.1239 | |
| 146 | L | A | 1.3200 | |
| 147 | L | A | 0.8833 | |
| 148 | E | A | -1.3189 | |
| 149 | H | A | -1.1805 |
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 |
|||
| FK15A | -0.2714 | -0.0964 | View | CSV | PDB |
| FR15A | -0.3597 | -0.086 | View | CSV | PDB |
| IE10A | -0.5868 | -0.0678 | View | CSV | PDB |
| IK10A | -0.6641 | -0.0629 | View | CSV | PDB |
| LR21A | -0.2155 | -0.087 | View | CSV | PDB |
| CR16A | -0.6407 | -0.0528 | View | CSV | PDB |
| CK16A | -0.5242 | -0.0583 | View | CSV | PDB |
| IE17A | -0.1541 | -0.0863 | View | CSV | PDB |
| IK17A | -0.0473 | -0.0881 | View | CSV | PDB |
| LK21A | 0.0942 | -0.0819 | View | CSV | PDB |
| IR18A | 0.2068 | -0.0681 | View | CSV | PDB |
| IK18A | 0.3542 | -0.0838 | 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