| Chain sequence(s) |
A: MHSDCIFKKEQAMCLEKIQRANELMGFNDSSPGCPGMWDNITCWKPAHVGEMVLVSCPELFRIFNPDQDMGVVSRNCTEDGWSEPFPHYFDACGFDEYESETGDQD
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 (00:01:37)
[INFO] AutoMutEv:Residue number 54 from chain A and a score of 1.856 (leucine) selected for
automated mutation (00:01:38)
[INFO] AutoMutEv:Residue number 63 from chain A and a score of 1.503 (isoleucine) selected
for automated mutation (00:01:38)
[INFO] AutoMutEv:Residue number 64 from chain A and a score of 1.405 (phenylalanine)
selected for automated mutation (00:01:38)
[INFO] AutoMutEv:Residue number 55 from chain A and a score of 1.097 (valine) selected for
automated mutation (00:01:38)
[INFO] AutoMutEv:Residue number 72 from chain A and a score of 0.965 (valine) selected for
automated mutation (00:01:38)
[INFO] AutoMutEv:Residue number 86 from chain A and a score of 0.962 (phenylalanine)
selected for automated mutation (00:01:38)
[INFO] AutoMutEv:Residue number 74 from chain A and a score of 0.950 (serine) selected for
automated mutation (00:01:38)
[INFO] AutoMutEv:Residue number 52 from chain A and a score of 0.395 (methionine) selected
for automated mutation (00:01:38)
[INFO] AutoMutEv:Residue number 56 from chain A and a score of 0.311 (serine) selected for
automated mutation (00:01:38)
[INFO] AutoMutEv:Residue number 1 from chain A and a score of 0.204 (methionine) selected
for automated mutation (00:01:38)
[INFO] AutoMutEv:Residue number 87 from chain A and a score of 0.200 (proline) selected for
automated mutation (00:01:38)
[INFO] AutoMutEv:Residue number 24 from chain A and a score of 0.188 (leucine) selected for
automated mutation (00:01:38)
[INFO] AutoMutEv:Residue number 25 from chain A and a score of 0.024 (methionine) selected
for automated mutation (00:01:38)
[INFO] AutoMutEv:Residue number 38 from chain A and a score of -0.129 (tryptophan) selected
for automated mutation (00:01:38)
[INFO] AutoMutEv:Residue number 43 from chain A and a score of -0.139 (cysteine) selected
for automated mutation (00:01:38)
[INFO] AutoMutEv:Residue number 37 from chain A and a score of -0.198 (methionine) selected
for automated mutation (00:01:38)
[INFO] AutoMutEv:Mutating residue number 54 from chain A (leucine) into methionine (00:01:38)
[INFO] AutoMutEv:Mutating residue number 63 from chain A (isoleucine) into leucine (00:01:38)
[INFO] AutoMutEv:Mutating residue number 64 from chain A (phenylalanine) into tyrosine (00:01:38)
[INFO] AutoMutEv:Mutating residue number 64 from chain A (phenylalanine) into methionine (00:01:43)
[INFO] AutoMutEv:Mutating residue number 63 from chain A (isoleucine) into threonine (00:01:43)
[INFO] AutoMutEv:Mutating residue number 55 from chain A (valine) into threonine (00:01:43)
[INFO] AutoMutEv:Mutating residue number 55 from chain A (valine) into alanine (00:01:48)
[INFO] AutoMutEv:Mutating residue number 63 from chain A (isoleucine) into methionine (00:01:50)
[INFO] AutoMutEv:Mutating residue number 55 from chain A (valine) into methionine (00:01:52)
[INFO] AutoMutEv:Mutating residue number 64 from chain A (phenylalanine) into tryptophan (00:01:54)
[INFO] AutoMutEv:Mutating residue number 72 from chain A (valine) into methionine (00:01:56)
[INFO] AutoMutEv:Mutating residue number 86 from chain A (phenylalanine) into tyrosine (00:02:01)
[INFO] AutoMutEv:Mutating residue number 86 from chain A (phenylalanine) into methionine (00:02:02)
[INFO] AutoMutEv:Mutating residue number 72 from chain A (valine) into threonine (00:02:04)
[INFO] AutoMutEv:Mutating residue number 74 from chain A (serine) into arginine (00:02:07)
[INFO] AutoMutEv:Mutating residue number 72 from chain A (valine) into alanine (00:02:09)
[INFO] AutoMutEv:Mutating residue number 86 from chain A (phenylalanine) into tryptophan (00:02:11)
[INFO] AutoMutEv:Mutating residue number 74 from chain A (serine) into aspartic acid (00:02:14)
[INFO] AutoMutEv:Mutating residue number 74 from chain A (serine) into glutamic acid (00:02:15)
[INFO] AutoMutEv:Mutating residue number 56 from chain A (serine) into arginine (00:02:18)
[INFO] AutoMutEv:Mutating residue number 52 from chain A (methionine) into arginine (00:02:20)
[INFO] AutoMutEv:Mutating residue number 1 from chain A (methionine) into arginine (00:02:21)
[INFO] AutoMutEv:Mutating residue number 52 from chain A (methionine) into lysine (00:02:27)
[INFO] AutoMutEv:Mutating residue number 1 from chain A (methionine) into lysine (00:02:34)
[INFO] AutoMutEv:Mutating residue number 56 from chain A (serine) into glutamic acid (00:02:36)
[INFO] AutoMutEv:Mutating residue number 87 from chain A (proline) into arginine (00:02:47)
[INFO] AutoMutEv:Mutating residue number 56 from chain A (serine) into aspartic acid (00:02:48)
[INFO] AutoMutEv:Mutating residue number 87 from chain A (proline) into asparagine (00:02:49)
[INFO] AutoMutEv:Mutating residue number 87 from chain A (proline) into glutamine (00:02:55)
[INFO] AutoMutEv:Mutating residue number 25 from chain A (methionine) into arginine (00:02:55)
[INFO] AutoMutEv:Mutating residue number 43 from chain A (cysteine) into serine (00:02:56)
[INFO] AutoMutEv:Mutating residue number 24 from chain A (leucine) into methionine (00:03:02)
[INFO] AutoMutEv:Mutating residue number 25 from chain A (methionine) into lysine (00:03:06)
[INFO] AutoMutEv:Mutating residue number 37 from chain A (methionine) into arginine (00:03:16)
[INFO] AutoMutEv:Mutating residue number 38 from chain A (tryptophan) into arginine (00:03:26)
[INFO] AutoMutEv:Mutating residue number 37 from chain A (methionine) into lysine (00:03:28)
[INFO] AutoMutEv:Effect of mutation residue number 54 from chain A (leucine) into
methionine: Energy difference: 0.2446 kcal/mol, Difference in average score
from the base case: -0.0180 (00:03:57)
[INFO] AutoMutEv:Effect of mutation residue number 63 from chain A (isoleucine) into
threonine: Energy difference: 0.5882 kcal/mol, Difference in average score
from the base case: -0.0579 (00:03:57)
[INFO] AutoMutEv:Effect of mutation residue number 63 from chain A (isoleucine) into
methionine: Energy difference: -0.1004 kcal/mol, Difference in average
score from the base case: -0.0281 (00:03:57)
[INFO] AutoMutEv:Effect of mutation residue number 63 from chain A (isoleucine) into
leucine: Energy difference: -0.0330 kcal/mol, Difference in average score
from the base case: -0.0086 (00:03:57)
[INFO] AutoMutEv:Effect of mutation residue number 64 from chain A (phenylalanine) into
methionine: Energy difference: 0.1771 kcal/mol, Difference in average score
from the base case: -0.0360 (00:03:57)
[INFO] AutoMutEv:Effect of mutation residue number 64 from chain A (phenylalanine) into
tryptophan: Energy difference: -0.4448 kcal/mol, Difference in average
score from the base case: -0.0095 (00:03:57)
[INFO] AutoMutEv:Effect of mutation residue number 64 from chain A (phenylalanine) into
tyrosine: Energy difference: -0.0471 kcal/mol, Difference in average score
from the base case: 0.0052 (00:03:57)
[INFO] AutoMutEv:Effect of mutation residue number 55 from chain A (valine) into threonine:
Energy difference: -0.0887 kcal/mol, Difference in average score from the
base case: -0.0064 (00:03:57)
[INFO] AutoMutEv:Effect of mutation residue number 55 from chain A (valine) into alanine:
Energy difference: 1.8035 kcal/mol, Difference in average score from the
base case: -0.0062 (00:03:57)
[INFO] AutoMutEv:Effect of mutation residue number 55 from chain A (valine) into methionine:
Energy difference: 0.7945 kcal/mol, Difference in average score from the
base case: 0.0055 (00:03:57)
[INFO] AutoMutEv:Effect of mutation residue number 72 from chain A (valine) into threonine:
Energy difference: 0.4637 kcal/mol, Difference in average score from the
base case: -0.0204 (00:03:57)
[INFO] AutoMutEv:Effect of mutation residue number 72 from chain A (valine) into alanine:
Energy difference: 1.0232 kcal/mol, Difference in average score from the
base case: -0.0087 (00:03:57)
[INFO] AutoMutEv:Effect of mutation residue number 72 from chain A (valine) into methionine:
Energy difference: -0.8441 kcal/mol, Difference in average score from the
base case: -0.0069 (00:03:57)
[INFO] AutoMutEv:Effect of mutation residue number 86 from chain A (phenylalanine) into
methionine: Energy difference: 0.3618 kcal/mol, Difference in average score
from the base case: -0.0504 (00:03:57)
[INFO] AutoMutEv:Effect of mutation residue number 86 from chain A (phenylalanine) into
tryptophan: Energy difference: -0.6401 kcal/mol, Difference in average
score from the base case: -0.0154 (00:03:57)
[INFO] AutoMutEv:Effect of mutation residue number 86 from chain A (phenylalanine) into
tyrosine: Energy difference: -0.3538 kcal/mol, Difference in average score
from the base case: -0.0166 (00:03:57)
[INFO] AutoMutEv:Effect of mutation residue number 74 from chain A (serine) into arginine:
Energy difference: -1.3922 kcal/mol, Difference in average score from the
base case: -0.0576 (00:03:57)
[INFO] AutoMutEv:Effect of mutation residue number 74 from chain A (serine) into glutamic
acid: Energy difference: -0.5504 kcal/mol, Difference in average score from
the base case: -0.0308 (00:03:57)
[INFO] AutoMutEv:Effect of mutation residue number 74 from chain A (serine) into aspartic
acid: Energy difference: 1.9423 kcal/mol, Difference in average score from
the base case: -0.0106 (00:03:57)
[INFO] AutoMutEv:Effect of mutation residue number 52 from chain A (methionine) into
arginine: Energy difference: -0.1600 kcal/mol, Difference in average score
from the base case: -0.0859 (00:03:57)
[INFO] AutoMutEv:Effect of mutation residue number 52 from chain A (methionine) into lysine:
Energy difference: -0.2208 kcal/mol, Difference in average score from the
base case: -0.0740 (00:03:57)
[INFO] AutoMutEv:Effect of mutation residue number 56 from chain A (serine) into arginine:
Energy difference: 0.2021 kcal/mol, Difference in average score from the
base case: -0.1043 (00:03:57)
[INFO] AutoMutEv:Effect of mutation residue number 56 from chain A (serine) into glutamic
acid: Energy difference: 0.5336 kcal/mol, Difference in average score from
the base case: -0.0390 (00:03:57)
[INFO] AutoMutEv:Effect of mutation residue number 56 from chain A (serine) into aspartic
acid: Energy difference: 1.4040 kcal/mol, Difference in average score from
the base case: -0.0469 (00:03:57)
[INFO] AutoMutEv:Effect of mutation residue number 1 from chain A (methionine) into
arginine: Energy difference: -0.0955 kcal/mol, Difference in average score
from the base case: -0.0679 (00:03:57)
[INFO] AutoMutEv:Effect of mutation residue number 1 from chain A (methionine) into lysine:
Energy difference: -0.1062 kcal/mol, Difference in average score from the
base case: -0.0626 (00:03:57)
[INFO] AutoMutEv:Effect of mutation residue number 87 from chain A (proline) into arginine:
Energy difference: 2.4153 kcal/mol, Difference in average score from the
base case: -0.0529 (00:03:57)
[INFO] AutoMutEv:Effect of mutation residue number 87 from chain A (proline) into
asparagine: Energy difference: 2.0963 kcal/mol, Difference in average score
from the base case: -0.0341 (00:03:57)
[INFO] AutoMutEv:Effect of mutation residue number 87 from chain A (proline) into glutamine:
Energy difference: 3.0011 kcal/mol, Difference in average score from the
base case: -0.0336 (00:03:57)
[INFO] AutoMutEv:Effect of mutation residue number 24 from chain A (leucine) into
methionine: Energy difference: -0.3894 kcal/mol, Difference in average
score from the base case: -0.0047 (00:03:57)
[INFO] AutoMutEv:Effect of mutation residue number 25 from chain A (methionine) into
arginine: Energy difference: 0.5323 kcal/mol, Difference in average score
from the base case: -0.0454 (00:03:57)
[INFO] AutoMutEv:Effect of mutation residue number 25 from chain A (methionine) into lysine:
Energy difference: 0.3865 kcal/mol, Difference in average score from the
base case: -0.0622 (00:03:57)
[INFO] AutoMutEv:Effect of mutation residue number 38 from chain A (tryptophan) into
arginine: Energy difference: 4.0653 kcal/mol, Difference in average score
from the base case: -0.0320 (00:03:57)
[INFO] AutoMutEv:Effect of mutation residue number 43 from chain A (cysteine) into serine:
Energy difference: 5.4976 kcal/mol, Difference in average score from the
base case: -0.0157 (00:03:57)
[INFO] AutoMutEv:Effect of mutation residue number 37 from chain A (methionine) into
arginine: Energy difference: 0.8330 kcal/mol, Difference in average score
from the base case: -0.0449 (00:03:57)
[INFO] AutoMutEv:Effect of mutation residue number 37 from chain A (methionine) into lysine:
Energy difference: 0.9344 kcal/mol, Difference in average score from the
base case: -0.0347 (00:03:57)
[INFO] Main: Simulation completed successfully. (00:04:04)
|
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 | 0.2043 | |
| 2 | H | A | -0.7447 | |
| 3 | S | A | -0.9379 | |
| 4 | D | A | -2.0928 | |
| 5 | C | A | -1.3520 | |
| 6 | I | A | -1.2469 | |
| 7 | F | A | -1.8942 | |
| 8 | K | A | -2.9749 | |
| 9 | K | A | -2.6216 | |
| 10 | E | A | -1.7997 | |
| 11 | Q | A | -1.6924 | |
| 12 | A | A | -1.0743 | |
| 13 | M | A | -0.6088 | |
| 14 | C | A | 0.0000 | |
| 15 | L | A | -0.2815 | |
| 16 | E | A | -2.1654 | |
| 17 | K | A | -2.6167 | |
| 18 | I | A | -1.7965 | |
| 19 | Q | A | -2.8849 | |
| 20 | R | A | -3.1928 | |
| 21 | A | A | -1.8070 | |
| 22 | N | A | -1.8666 | |
| 23 | E | A | -2.2488 | |
| 24 | L | A | 0.1882 | |
| 25 | M | A | 0.0238 | |
| 26 | G | A | -0.9095 | |
| 27 | F | A | -1.3952 | |
| 28 | N | A | -2.4953 | |
| 29 | D | A | -2.5796 | |
| 30 | S | A | -1.5880 | |
| 31 | S | A | -1.2480 | |
| 32 | P | A | -1.4509 | |
| 33 | G | A | -1.5504 | |
| 34 | C | A | 0.0000 | |
| 35 | P | A | -0.9736 | |
| 36 | G | A | -0.7142 | |
| 37 | M | A | -0.1984 | |
| 38 | W | A | -0.1289 | |
| 39 | D | A | -0.8040 | |
| 40 | N | A | -1.5627 | |
| 41 | I | A | -0.4850 | |
| 42 | T | A | 0.0000 | |
| 43 | C | A | -0.1392 | |
| 44 | W | A | 0.0000 | |
| 45 | K | A | -1.0128 | |
| 46 | P | A | 0.0000 | |
| 47 | A | A | 0.0000 | |
| 48 | H | A | -1.2314 | |
| 49 | V | A | -1.0339 | |
| 50 | G | A | -0.9621 | |
| 51 | E | A | -0.5915 | |
| 52 | M | A | 0.3948 | |
| 53 | V | A | 0.0000 | |
| 54 | L | A | 1.8562 | |
| 55 | V | A | 1.0968 | |
| 56 | S | A | 0.3112 | |
| 57 | C | A | 0.0000 | |
| 58 | P | A | -0.6733 | |
| 59 | E | A | -1.5731 | |
| 60 | L | A | 0.0000 | |
| 61 | F | A | 0.0000 | |
| 62 | R | A | -0.6537 | |
| 63 | I | A | 1.5031 | |
| 64 | F | A | 1.4051 | |
| 65 | N | A | -0.7278 | |
| 66 | P | A | -1.3240 | |
| 67 | D | A | -2.5556 | |
| 68 | Q | A | -2.2497 | |
| 69 | D | A | -2.5088 | |
| 70 | M | A | -0.2654 | |
| 71 | G | A | 0.0000 | |
| 72 | V | A | 0.9646 | |
| 73 | V | A | 0.0000 | |
| 74 | S | A | 0.9502 | |
| 75 | R | A | 0.0169 | |
| 76 | N | A | -0.8380 | |
| 77 | C | A | 0.0000 | |
| 78 | T | A | -1.8350 | |
| 79 | E | A | -2.8555 | |
| 80 | D | A | -2.6392 | |
| 81 | G | A | -1.8527 | |
| 82 | W | A | -1.0662 | |
| 83 | S | A | -1.2318 | |
| 84 | E | A | -1.5498 | |
| 85 | P | A | -0.3009 | |
| 86 | F | A | 0.9622 | |
| 87 | P | A | 0.1997 | |
| 88 | H | A | -0.6715 | |
| 89 | Y | A | 0.0000 | |
| 90 | F | A | -0.3330 | |
| 91 | D | A | -1.3476 | |
| 92 | A | A | 0.0000 | |
| 93 | C | A | 0.0000 | |
| 94 | G | A | -1.4616 | |
| 95 | F | A | 0.0000 | |
| 96 | D | A | -3.2786 | |
| 97 | E | A | -3.2521 | |
| 98 | Y | A | -2.4238 | |
| 99 | E | A | -3.8780 | |
| 100 | S | A | -3.7598 | |
| 101 | E | A | -4.0211 | |
| 102 | T | A | -2.9074 | |
| 103 | G | A | -3.1834 | |
| 104 | D | A | -3.9662 | |
| 105 | Q | A | -3.5075 | |
| 106 | D | A | -3.2437 |
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 |
|||
| SR74A | -1.3922 | -0.0576 | View | CSV | PDB |
| MR52A | -0.16 | -0.0859 | View | CSV | PDB |
| MK52A | -0.2208 | -0.074 | View | CSV | PDB |
| MR1A | -0.0955 | -0.0679 | View | CSV | PDB |
| MK1A | -0.1062 | -0.0626 | View | CSV | PDB |
| SE74A | -0.5504 | -0.0308 | View | CSV | PDB |
| FW86A | -0.6401 | -0.0154 | View | CSV | PDB |
| IM63A | -0.1004 | -0.0281 | View | CSV | PDB |
| FY86A | -0.3538 | -0.0166 | View | CSV | PDB |
| VM72A | -0.8441 | -0.0069 | View | CSV | PDB |
| FW64A | -0.4448 | -0.0095 | View | CSV | PDB |
| IL63A | -0.033 | -0.0086 | View | CSV | PDB |
| LM24A | -0.3894 | -0.0047 | View | CSV | PDB |
| VT55A | -0.0887 | -0.0064 | View | CSV | PDB |
| SR56A | 0.2021 | -0.1043 | View | CSV | PDB |
| FM64A | 0.1771 | -0.036 | View | CSV | PDB |
| MK25A | 0.3865 | -0.0622 | View | CSV | PDB |
| MR25A | 0.5323 | -0.0454 | View | CSV | PDB |
| LM54A | 0.2446 | -0.018 | View | CSV | PDB |
| SE56A | 0.5336 | -0.039 | View | CSV | PDB |
| MR37A | 0.833 | -0.0449 | View | CSV | PDB |
| VT72A | 0.4637 | -0.0204 | View | CSV | PDB |
| MK37A | 0.9344 | -0.0347 | View | CSV | PDB |
| PR87A | 2.4153 | -0.0529 | View | CSV | PDB |
| PN87A | 2.0963 | -0.0341 | View | CSV | PDB |
| WR38A | 4.0653 | -0.032 | View | CSV | PDB |
| VA55A | 1.8035 | -0.0062 | View | CSV | PDB |
| CS43A | 5.4976 | -0.0157 | 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