| Chain sequence(s) |
A: MHSDCIFKKEQAMCLEKIQRANELMGFNDSSPGCPGMWDNITCWKPAHVGEMVLVSCPELFRIFNPDQDMGVVSRNCTEDGWSEPFPHYFDACGFDEYESETGDQDYYYLSVKA
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 (00:01:36)
[INFO] AutoMutEv:Residue number 110 from chain A and a score of 2.375 (leucine) selected for
automated mutation (00:01:37)
[INFO] AutoMutEv:Residue number 112 from chain A and a score of 2.076 (valine) selected for
automated mutation (00:01:37)
[INFO] AutoMutEv:Residue number 109 from chain A and a score of 2.025 (tyrosine) selected
for automated mutation (00:01:37)
[INFO] AutoMutEv:Residue number 54 from chain A and a score of 1.907 (leucine) selected for
automated mutation (00:01:37)
[INFO] AutoMutEv:Residue number 108 from chain A and a score of 1.785 (tyrosine) selected
for automated mutation (00:01:37)
[INFO] AutoMutEv:Residue number 111 from chain A and a score of 1.731 (serine) selected for
automated mutation (00:01:37)
[INFO] AutoMutEv:Residue number 63 from chain A and a score of 1.419 (isoleucine) selected
for automated mutation (00:01:37)
[INFO] AutoMutEv:Residue number 64 from chain A and a score of 1.210 (phenylalanine)
selected for automated mutation (00:01:37)
[INFO] AutoMutEv:Residue number 107 from chain A and a score of 1.129 (tyrosine) selected
for automated mutation (00:01:37)
[INFO] AutoMutEv:Residue number 55 from chain A and a score of 1.102 (valine) selected for
automated mutation (00:01:37)
[INFO] AutoMutEv:Mutating residue number 110 from chain A (leucine) into methionine (00:01:37)
[INFO] AutoMutEv:Mutating residue number 112 from chain A (valine) into methionine (00:01:37)
[INFO] AutoMutEv:Mutating residue number 109 from chain A (tyrosine) into tryptophan (00:01:37)
[INFO] AutoMutEv:Mutating residue number 54 from chain A (leucine) into methionine (00:01:42)
[INFO] AutoMutEv:Mutating residue number 112 from chain A (valine) into threonine (00:01:46)
[INFO] AutoMutEv:Mutating residue number 109 from chain A (tyrosine) into histidine (00:01:47)
[INFO] AutoMutEv:Mutating residue number 108 from chain A (tyrosine) into histidine (00:01:47)
[INFO] AutoMutEv:Mutating residue number 112 from chain A (valine) into alanine (00:01:50)
[INFO] AutoMutEv:Mutating residue number 108 from chain A (tyrosine) into cysteine (00:01:54)
[INFO] AutoMutEv:Mutating residue number 109 from chain A (tyrosine) into cysteine (00:01:58)
[INFO] AutoMutEv:Mutating residue number 111 from chain A (serine) into glutamic acid (00:01:59)
[INFO] AutoMutEv:Mutating residue number 108 from chain A (tyrosine) into tryptophan (00:01:59)
[INFO] AutoMutEv:Mutating residue number 111 from chain A (serine) into arginine (00:02:05)
[INFO] AutoMutEv:Mutating residue number 63 from chain A (isoleucine) into methionine (00:02:05)
[INFO] AutoMutEv:Mutating residue number 111 from chain A (serine) into aspartic acid (00:02:06)
[INFO] AutoMutEv:Mutating residue number 63 from chain A (isoleucine) into threonine (00:02:09)
[INFO] AutoMutEv:Mutating residue number 63 from chain A (isoleucine) into leucine (00:02:11)
[INFO] AutoMutEv:Mutating residue number 64 from chain A (phenylalanine) into tryptophan (00:02:16)
[INFO] AutoMutEv:Mutating residue number 64 from chain A (phenylalanine) into methionine (00:02:16)
[INFO] AutoMutEv:Mutating residue number 107 from chain A (tyrosine) into cysteine (00:02:17)
[INFO] AutoMutEv:Mutating residue number 107 from chain A (tyrosine) into tryptophan (00:02:22)
[INFO] AutoMutEv:Mutating residue number 64 from chain A (phenylalanine) into tyrosine (00:02:22)
[INFO] AutoMutEv:Mutating residue number 55 from chain A (valine) into alanine (00:02:24)
[INFO] AutoMutEv:Mutating residue number 107 from chain A (tyrosine) into histidine (00:02:27)
[INFO] AutoMutEv:Mutating residue number 55 from chain A (valine) into methionine (00:02:28)
[INFO] AutoMutEv:Mutating residue number 55 from chain A (valine) into threonine (00:02:29)
[INFO] AutoMutEv:Effect of mutation residue number 110 from chain A (leucine) into
methionine: Energy difference: 0.0772 kcal/mol, Difference in average score
from the base case: -0.0152 (00:02:39)
[INFO] AutoMutEv:Effect of mutation residue number 112 from chain A (valine) into threonine:
Energy difference: 0.9655 kcal/mol, Difference in average score from the
base case: -0.0512 (00:02:39)
[INFO] AutoMutEv:Effect of mutation residue number 112 from chain A (valine) into alanine:
Energy difference: 0.5745 kcal/mol, Difference in average score from the
base case: -0.0461 (00:02:39)
[INFO] AutoMutEv:Effect of mutation residue number 112 from chain A (valine) into
methionine: Energy difference: -0.5044 kcal/mol, Difference in average
score from the base case: -0.0328 (00:02:39)
[INFO] AutoMutEv:Effect of mutation residue number 109 from chain A (tyrosine) into
histidine: Energy difference: 0.4043 kcal/mol, Difference in average score
from the base case: -0.0744 (00:02:39)
[INFO] AutoMutEv:Effect of mutation residue number 109 from chain A (tyrosine) into
cysteine: Energy difference: 0.8108 kcal/mol, Difference in average score
from the base case: -0.0399 (00:02:39)
[INFO] AutoMutEv:Effect of mutation residue number 109 from chain A (tyrosine) into
tryptophan: Energy difference: 0.1022 kcal/mol, Difference in average score
from the base case: -0.0007 (00:02:39)
[INFO] AutoMutEv:Effect of mutation residue number 54 from chain A (leucine) into
methionine: Energy difference: 0.2496 kcal/mol, Difference in average score
from the base case: -0.0314 (00:02:39)
[INFO] AutoMutEv:Effect of mutation residue number 108 from chain A (tyrosine) into
histidine: Energy difference: 0.7132 kcal/mol, Difference in average score
from the base case: -0.0761 (00:02:39)
[INFO] AutoMutEv:Effect of mutation residue number 108 from chain A (tyrosine) into
cysteine: Energy difference: 0.7254 kcal/mol, Difference in average score
from the base case: -0.0250 (00:02:39)
[INFO] AutoMutEv:Effect of mutation residue number 108 from chain A (tyrosine) into
tryptophan: Energy difference: -0.0205 kcal/mol, Difference in average
score from the base case: -0.0112 (00:02:39)
[INFO] AutoMutEv:Effect of mutation residue number 111 from chain A (serine) into arginine:
Energy difference: -0.0079 kcal/mol, Difference in average score from the
base case: -0.0510 (00:02:39)
[INFO] AutoMutEv:Effect of mutation residue number 111 from chain A (serine) into glutamic
acid: Energy difference: 0.6112 kcal/mol, Difference in average score from
the base case: -0.0561 (00:02:39)
[INFO] AutoMutEv:Effect of mutation residue number 111 from chain A (serine) into aspartic
acid: Energy difference: 1.1311 kcal/mol, Difference in average score from
the base case: -0.0533 (00:02:39)
[INFO] AutoMutEv:Effect of mutation residue number 63 from chain A (isoleucine) into
threonine: Energy difference: 0.4885 kcal/mol, Difference in average score
from the base case: -0.0482 (00:02:39)
[INFO] AutoMutEv:Effect of mutation residue number 63 from chain A (isoleucine) into
methionine: Energy difference: -0.1030 kcal/mol, Difference in average
score from the base case: -0.0264 (00:02:39)
[INFO] AutoMutEv:Effect of mutation residue number 63 from chain A (isoleucine) into
leucine: Energy difference: -0.0317 kcal/mol, Difference in average score
from the base case: -0.0087 (00:02:39)
[INFO] AutoMutEv:Effect of mutation residue number 64 from chain A (phenylalanine) into
methionine: Energy difference: -0.0008 kcal/mol, Difference in average
score from the base case: -0.0530 (00:02:39)
[INFO] AutoMutEv:Effect of mutation residue number 64 from chain A (phenylalanine) into
tryptophan: Energy difference: -0.6120 kcal/mol, Difference in average
score from the base case: -0.0223 (00:02:39)
[INFO] AutoMutEv:Effect of mutation residue number 64 from chain A (phenylalanine) into
tyrosine: Energy difference: -0.1701 kcal/mol, Difference in average score
from the base case: -0.0126 (00:02:39)
[INFO] AutoMutEv:Effect of mutation residue number 107 from chain A (tyrosine) into
histidine: Energy difference: -0.1058 kcal/mol, Difference in average score
from the base case: -0.0816 (00:02:39)
[INFO] AutoMutEv:Effect of mutation residue number 107 from chain A (tyrosine) into
cysteine: Energy difference: 0.1767 kcal/mol, Difference in average score
from the base case: -0.0359 (00:02:39)
[INFO] AutoMutEv:Effect of mutation residue number 107 from chain A (tyrosine) into
tryptophan: Energy difference: -0.1078 kcal/mol, Difference in average
score from the base case: -0.0137 (00:02:39)
[INFO] AutoMutEv:Effect of mutation residue number 55 from chain A (valine) into threonine:
Energy difference: 0.0392 kcal/mol, Difference in average score from the
base case: -0.0060 (00:02:39)
[INFO] AutoMutEv:Effect of mutation residue number 55 from chain A (valine) into alanine:
Energy difference: 1.7500 kcal/mol, Difference in average score from the
base case: -0.0068 (00:02:39)
[INFO] AutoMutEv:Effect of mutation residue number 55 from chain A (valine) into methionine:
Energy difference: 0.4966 kcal/mol, Difference in average score from the
base case: 0.0006 (00:02:39)
[INFO] Main: Simulation completed successfully. (00:02:44)
|
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 | 0.2039 | |
| 2 | H | A | -0.7526 | |
| 3 | S | A | -0.9534 | |
| 4 | D | A | -2.1121 | |
| 5 | C | A | -1.3689 | |
| 6 | I | A | -1.2748 | |
| 7 | F | A | -1.9578 | |
| 8 | K | A | -2.9990 | |
| 9 | K | A | -2.6321 | |
| 10 | E | A | -1.8242 | |
| 11 | Q | A | -1.7135 | |
| 12 | A | A | -1.0801 | |
| 13 | M | A | -0.6095 | |
| 14 | C | A | 0.0000 | |
| 15 | L | A | -0.2866 | |
| 16 | E | A | -2.1666 | |
| 17 | K | A | -2.6152 | |
| 18 | I | A | -1.7885 | |
| 19 | Q | A | -2.8783 | |
| 20 | R | A | -3.1948 | |
| 21 | A | A | -1.8047 | |
| 22 | N | A | -1.8651 | |
| 23 | E | A | -2.2524 | |
| 24 | L | A | 0.1815 | |
| 25 | M | A | 0.0076 | |
| 26 | G | A | -0.9183 | |
| 27 | F | A | -1.4001 | |
| 28 | N | A | -2.4979 | |
| 29 | D | A | -2.5799 | |
| 30 | S | A | -1.5884 | |
| 31 | S | A | -1.2500 | |
| 32 | P | A | -1.4503 | |
| 33 | G | A | -1.5465 | |
| 34 | C | A | 0.0000 | |
| 35 | P | A | -0.9672 | |
| 36 | G | A | -0.7002 | |
| 37 | M | A | -0.1907 | |
| 38 | W | A | -0.1333 | |
| 39 | D | A | -0.8144 | |
| 40 | N | A | -1.5919 | |
| 41 | I | A | -0.5355 | |
| 42 | T | A | 0.0000 | |
| 43 | C | A | -0.1407 | |
| 44 | W | A | 0.0000 | |
| 45 | K | A | -0.9780 | |
| 46 | P | A | 0.0000 | |
| 47 | A | A | 0.0000 | |
| 48 | H | A | -1.1921 | |
| 49 | V | A | -0.9845 | |
| 50 | G | A | -0.8910 | |
| 51 | E | A | -0.4737 | |
| 52 | M | A | 0.5787 | |
| 53 | V | A | 0.0000 | |
| 54 | L | A | 1.9071 | |
| 55 | V | A | 1.1016 | |
| 56 | S | A | 0.3108 | |
| 57 | C | A | 0.0000 | |
| 58 | P | A | -0.6890 | |
| 59 | E | A | -1.5947 | |
| 60 | L | A | 0.0000 | |
| 61 | F | A | 0.0000 | |
| 62 | R | A | -0.7095 | |
| 63 | I | A | 1.4186 | |
| 64 | F | A | 1.2100 | |
| 65 | N | A | -0.8285 | |
| 66 | P | A | -1.3714 | |
| 67 | D | A | -2.5785 | |
| 68 | Q | A | -2.2723 | |
| 69 | D | A | -2.5099 | |
| 70 | M | A | -0.2667 | |
| 71 | G | A | 0.0000 | |
| 72 | V | A | 0.9601 | |
| 73 | V | A | 0.0000 | |
| 74 | S | A | 1.0063 | |
| 75 | R | A | 0.1234 | |
| 76 | N | A | -0.6431 | |
| 77 | C | A | 0.0000 | |
| 78 | T | A | -1.7775 | |
| 79 | E | A | -2.8399 | |
| 80 | D | A | -2.6384 | |
| 81 | G | A | -1.8301 | |
| 82 | W | A | -1.0114 | |
| 83 | S | A | -1.1711 | |
| 84 | E | A | -1.5277 | |
| 85 | P | A | -0.2843 | |
| 86 | F | A | 0.9630 | |
| 87 | P | A | 0.1833 | |
| 88 | H | A | -0.6889 | |
| 89 | Y | A | 0.0000 | |
| 90 | F | A | -0.3821 | |
| 91 | D | A | -1.3674 | |
| 92 | A | A | 0.0000 | |
| 93 | C | A | 0.0000 | |
| 94 | G | A | -1.5211 | |
| 95 | F | A | 0.0000 | |
| 96 | D | A | -3.3354 | |
| 97 | E | A | -3.3490 | |
| 98 | Y | A | 0.0000 | |
| 99 | E | A | -3.8675 | |
| 100 | S | A | -3.6726 | |
| 101 | E | A | -3.8870 | |
| 102 | T | A | -2.5783 | |
| 103 | G | A | -2.4172 | |
| 104 | D | A | -2.7022 | |
| 105 | Q | A | -1.7634 | |
| 106 | D | A | -1.3524 | |
| 107 | Y | A | 1.1286 | |
| 108 | Y | A | 1.7850 | |
| 109 | Y | A | 2.0246 | |
| 110 | L | A | 2.3746 | |
| 111 | S | A | 1.7314 | |
| 112 | V | A | 2.0756 | |
| 113 | K | A | -0.0917 | |
| 114 | A | A | -0.0235 |
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 |
|||
| YH107A | -0.1058 | -0.0816 | View | CSV | PDB |
| VM112A | -0.5044 | -0.0328 | View | CSV | PDB |
| FM64A | -0.0008 | -0.053 | View | CSV | PDB |
| SR111A | -0.0079 | -0.051 | View | CSV | PDB |
| FW64A | -0.612 | -0.0223 | View | CSV | PDB |
| IM63A | -0.103 | -0.0264 | View | CSV | PDB |
| YW107A | -0.1078 | -0.0137 | View | CSV | PDB |
| YW108A | -0.0205 | -0.0112 | View | CSV | PDB |
| IL63A | -0.0317 | -0.0087 | View | CSV | PDB |
| LM110A | 0.0772 | -0.0152 | View | CSV | PDB |
| YH109A | 0.4043 | -0.0744 | View | CSV | PDB |
| VT55A | 0.0392 | -0.006 | View | CSV | PDB |
| LM54A | 0.2496 | -0.0314 | View | CSV | PDB |
| YH108A | 0.7132 | -0.0761 | View | CSV | PDB |
| SE111A | 0.6112 | -0.0561 | View | CSV | PDB |
| VA112A | 0.5745 | -0.0461 | View | CSV | PDB |
| YC109A | 0.8108 | -0.0399 | View | CSV | PDB |
| VA55A | 1.75 | -0.0068 | 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