| Chain sequence(s) |
A: EVQLLESGGGLVQPGGSLRLSCAASGFRISDEDMGWVRQAPGKGLEWVSSIYGPSGSTYYADSVKGRFTISRDNSKNTLYLQMNSLRAEDTAVYYCASALEPLSEPLGFWGQGTLVTVSS
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] (00:00:01)
[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 minimalization (00:00:01)
[INFO] Analysis: Starting Aggrescan3D on folded.pdb (00:01:40)
[INFO] Movie: Creting movie with webm format (00:03:43)
[INFO] Auto_mut: Residue number 115 from chain A and a score of 1.665 (leucine) selected for
automated muatation (00:03:49)
[INFO] Auto_mut: Residue number 11 from chain A and a score of 1.433 (leucine) selected for
automated muatation (00:03:49)
[INFO] Auto_mut: Residue number 59 from chain A and a score of 1.104 (tyrosine) selected for
automated muatation (00:03:49)
[INFO] Auto_mut: Residue number 107 from chain A and a score of 0.962 omitted from automated
muatation (excluded by the user). (00:03:49)
[INFO] Auto_mut: Residue number 110 from chain A and a score of 0.925 (tryptophan) selected
for automated muatation (00:03:49)
[INFO] Auto_mut: Residue number 100 from chain A and a score of 0.900 omitted from automated
muatation (excluded by the user). (00:03:49)
[INFO] Auto_mut: Residue number 93 from chain A and a score of 0.830 (valine) selected for
automated muatation (00:03:49)
[INFO] Auto_mut: Residue number 5 from chain A and a score of 0.791 (leucine) selected for
automated muatation (00:03:49)
[INFO] Auto_mut: Mutating residue number 115 from chain A (leucine) into glutamic acid (00:03:49)
[INFO] Auto_mut: Mutating residue number 115 from chain A (leucine) into aspartic acid (00:03:49)
[INFO] Auto_mut: Mutating residue number 11 from chain A (leucine) into glutamic acid (00:03:49)
[INFO] Auto_mut: Mutating residue number 11 from chain A (leucine) into lysine (00:04:51)
[INFO] Auto_mut: Mutating residue number 115 from chain A (leucine) into arginine (00:04:53)
[INFO] Auto_mut: Mutating residue number 115 from chain A (leucine) into lysine (00:05:00)
[INFO] Auto_mut: Mutating residue number 11 from chain A (leucine) into aspartic acid (00:06:05)
[INFO] Auto_mut: Mutating residue number 59 from chain A (tyrosine) into glutamic acid (00:06:08)
[INFO] Auto_mut: Mutating residue number 59 from chain A (tyrosine) into aspartic acid (00:06:29)
[INFO] Auto_mut: Mutating residue number 11 from chain A (leucine) into arginine (00:06:58)
[INFO] Auto_mut: Mutating residue number 59 from chain A (tyrosine) into lysine (00:07:04)
[INFO] Auto_mut: Mutating residue number 59 from chain A (tyrosine) into arginine (00:07:24)
[INFO] Auto_mut: Mutating residue number 110 from chain A (tryptophan) into glutamic acid (00:08:04)
[INFO] Auto_mut: Mutating residue number 110 from chain A (tryptophan) into aspartic acid (00:08:41)
[INFO] Auto_mut: Mutating residue number 93 from chain A (valine) into glutamic acid (00:08:41)
[INFO] Auto_mut: Mutating residue number 110 from chain A (tryptophan) into lysine (00:09:14)
[INFO] Auto_mut: Mutating residue number 110 from chain A (tryptophan) into arginine (00:09:39)
[INFO] Auto_mut: Mutating residue number 93 from chain A (valine) into lysine (00:09:42)
[INFO] Auto_mut: Mutating residue number 93 from chain A (valine) into aspartic acid (00:10:43)
[INFO] Auto_mut: Mutating residue number 5 from chain A (leucine) into glutamic acid (00:10:47)
[INFO] Auto_mut: Mutating residue number 5 from chain A (leucine) into aspartic acid (00:11:06)
[INFO] Auto_mut: Mutating residue number 93 from chain A (valine) into arginine (00:11:39)
[INFO] Auto_mut: Mutating residue number 5 from chain A (leucine) into lysine (00:11:42)
[INFO] Auto_mut: Mutating residue number 5 from chain A (leucine) into arginine (00:12:02)
[INFO] Auto_mut: Effect of mutation residue number 115 from chain A (leucine) into glutamic
acid: Energy difference: 0.3641 kcal/mol, Difference in average score from
the base case: -0.0801 (00:13:13)
[INFO] Auto_mut: Effect of mutation residue number 115 from chain A (leucine) into lysine:
Energy difference: -0.3125 kcal/mol, Difference in average score from the
base case: -0.0875 (00:13:14)
[INFO] Auto_mut: Effect of mutation residue number 115 from chain A (leucine) into aspartic
acid: Energy difference: 0.5983 kcal/mol, Difference in average score from
the base case: -0.0882 (00:13:14)
[INFO] Auto_mut: Effect of mutation residue number 115 from chain A (leucine) into arginine:
Energy difference: 0.1264 kcal/mol, Difference in average score from the
base case: -0.0984 (00:13:14)
[INFO] Auto_mut: Effect of mutation residue number 11 from chain A (leucine) into glutamic
acid: Energy difference: 0.8489 kcal/mol, Difference in average score from
the base case: -0.0849 (00:13:15)
[INFO] Auto_mut: Effect of mutation residue number 11 from chain A (leucine) into lysine:
Energy difference: 0.1939 kcal/mol, Difference in average score from the
base case: -0.0808 (00:13:15)
[INFO] Auto_mut: Effect of mutation residue number 11 from chain A (leucine) into aspartic
acid: Energy difference: 0.9042 kcal/mol, Difference in average score from
the base case: -0.0818 (00:13:15)
[INFO] Auto_mut: Effect of mutation residue number 11 from chain A (leucine) into arginine:
Energy difference: 0.3479 kcal/mol, Difference in average score from the
base case: -0.0835 (00:13:16)
[INFO] Auto_mut: Effect of mutation residue number 59 from chain A (tyrosine) into glutamic
acid: Energy difference: 0.3987 kcal/mol, Difference in average score from
the base case: -0.0677 (00:13:17)
[INFO] Auto_mut: Effect of mutation residue number 59 from chain A (tyrosine) into lysine:
Energy difference: -0.3938 kcal/mol, Difference in average score from the
base case: -0.0302 (00:13:17)
[INFO] Auto_mut: Effect of mutation residue number 59 from chain A (tyrosine) into aspartic
acid: Energy difference: 0.0495 kcal/mol, Difference in average score from
the base case: -0.0650 (00:13:18)
[INFO] Auto_mut: Effect of mutation residue number 59 from chain A (tyrosine) into arginine:
Energy difference: 0.6178 kcal/mol, Difference in average score from the
base case: -0.0743 (00:13:18)
[INFO] Auto_mut: Effect of mutation residue number 110 from chain A (tryptophan) into
glutamic acid: Energy difference: 2.0322 kcal/mol, Difference in average
score from the base case: -0.0678 (00:13:18)
[INFO] Auto_mut: Effect of mutation residue number 110 from chain A (tryptophan) into
lysine: Energy difference: 1.1706 kcal/mol, Difference in average score
from the base case: -0.0645 (00:13:18)
[INFO] Auto_mut: Effect of mutation residue number 110 from chain A (tryptophan) into
aspartic acid: Energy difference: 3.1104 kcal/mol, Difference in average
score from the base case: -0.0682 (00:13:18)
[INFO] Auto_mut: Effect of mutation residue number 110 from chain A (tryptophan) into
arginine: Energy difference: 1.2714 kcal/mol, Difference in average score
from the base case: -0.0617 (00:13:18)
[INFO] Auto_mut: Effect of mutation residue number 93 from chain A (valine) into glutamic
acid: Energy difference: 1.1372 kcal/mol, Difference in average score from
the base case: -0.0247 (00:13:18)
[INFO] Auto_mut: Effect of mutation residue number 93 from chain A (valine) into lysine:
Energy difference: -0.7047 kcal/mol, Difference in average score from the
base case: -0.0103 (00:13:19)
[INFO] Auto_mut: Effect of mutation residue number 93 from chain A (valine) into aspartic
acid: Energy difference: 2.3852 kcal/mol, Difference in average score from
the base case: -0.0140 (00:13:19)
[INFO] Auto_mut: Effect of mutation residue number 93 from chain A (valine) into arginine:
Energy difference: 0.8084 kcal/mol, Difference in average score from the
base case: -0.0188 (00:13:19)
[INFO] Auto_mut: Effect of mutation residue number 5 from chain A (leucine) into glutamic
acid: Energy difference: 0.6768 kcal/mol, Difference in average score from
the base case: -0.0661 (00:13:19)
[INFO] Auto_mut: Effect of mutation residue number 5 from chain A (leucine) into lysine:
Energy difference: -0.2107 kcal/mol, Difference in average score from the
base case: -0.0569 (00:13:19)
[INFO] Auto_mut: Effect of mutation residue number 5 from chain A (leucine) into aspartic
acid: Energy difference: 0.7149 kcal/mol, Difference in average score from
the base case: -0.0665 (00:13:19)
[INFO] Auto_mut: Effect of mutation residue number 5 from chain A (leucine) into arginine:
Energy difference: 0.3126 kcal/mol, Difference in average score from the
base case: -0.0669 (00:13:19)
[INFO] Main: Simulation completed successfully. (00:13:33)
|
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 | E | A | -2.2009 | |
| 2 | V | A | -1.4649 | |
| 3 | Q | A | -1.1387 | |
| 4 | L | A | 0.0000 | |
| 5 | L | A | 0.7908 | |
| 6 | E | A | 0.0000 | |
| 7 | S | A | -0.4673 | |
| 8 | G | A | -0.9565 | |
| 9 | G | A | -0.0915 | |
| 10 | G | A | 0.7674 | |
| 11 | L | A | 1.4335 | |
| 12 | V | A | 0.0145 | |
| 13 | Q | A | -1.3531 | |
| 14 | P | A | -1.8445 | |
| 15 | G | A | -1.5120 | |
| 16 | G | A | -1.0596 | |
| 17 | S | A | -1.3807 | |
| 18 | L | A | -1.1460 | |
| 19 | R | A | -2.4335 | |
| 20 | L | A | 0.0000 | |
| 21 | S | A | -0.5584 | |
| 22 | C | A | 0.0000 | |
| 23 | A | A | -0.2116 | |
| 24 | A | A | 0.0000 | |
| 25 | S | A | -1.1073 | |
| 26 | G | A | -1.5058 | |
| 27 | F | A | -1.5780 | |
| 28 | R | A | -2.5620 | |
| 29 | I | A | 0.0000 | |
| 30 | S | A | -1.7753 | |
| 31 | D | A | -1.4376 | |
| 32 | E | A | 0.0000 | |
| 33 | D | A | -1.0381 | |
| 34 | M | A | 0.0000 | |
| 35 | G | A | 0.0000 | |
| 36 | W | A | 0.0000 | |
| 37 | V | A | 0.0000 | |
| 38 | R | A | 0.0000 | |
| 39 | Q | A | -0.5240 | |
| 40 | A | A | -1.0358 | |
| 41 | P | A | -1.0304 | |
| 42 | G | A | -1.4569 | |
| 43 | K | A | -2.1485 | |
| 44 | G | A | -1.1586 | |
| 45 | L | A | 0.2829 | |
| 46 | E | A | -0.3740 | |
| 47 | W | A | 0.7627 | |
| 48 | V | A | 0.0000 | |
| 49 | S | A | 0.0000 | |
| 50 | S | A | 0.4145 | |
| 51 | I | A | 0.0000 | |
| 52 | Y | A | -0.2994 | |
| 53 | G | A | 0.0000 | |
| 54 | P | A | -0.6913 | |
| 55 | S | A | -0.3905 | |
| 56 | G | A | -0.5355 | |
| 57 | S | A | 0.0352 | |
| 58 | T | A | 0.6017 | |
| 59 | Y | A | 1.1043 | |
| 60 | Y | A | -0.0901 | |
| 61 | A | A | -0.9362 | |
| 62 | D | A | -2.2807 | |
| 63 | S | A | -1.8215 | |
| 64 | V | A | 0.0000 | |
| 65 | K | A | -2.3988 | |
| 66 | G | A | -1.8182 | |
| 67 | R | A | -1.6114 | |
| 68 | F | A | 0.0000 | |
| 69 | T | A | -0.9775 | |
| 70 | I | A | 0.0000 | |
| 71 | S | A | -0.6465 | |
| 72 | R | A | -1.3193 | |
| 73 | D | A | -1.8838 | |
| 74 | N | A | -2.7736 | |
| 75 | S | A | -2.1215 | |
| 76 | K | A | -2.7097 | |
| 77 | N | A | -2.3010 | |
| 78 | T | A | 0.0000 | |
| 79 | L | A | 0.0000 | |
| 80 | Y | A | -0.7748 | |
| 81 | L | A | 0.0000 | |
| 82 | Q | A | -1.9307 | |
| 83 | M | A | 0.0000 | |
| 84 | N | A | -2.1636 | |
| 85 | S | A | -1.5111 | |
| 86 | L | A | 0.0000 | |
| 87 | R | A | -2.6173 | |
| 88 | A | A | -1.8904 | |
| 89 | E | A | -2.3440 | |
| 90 | D | A | 0.0000 | |
| 91 | T | A | -0.5000 | |
| 92 | A | A | 0.0000 | |
| 93 | V | A | 0.8298 | |
| 94 | Y | A | 0.0000 | |
| 95 | Y | A | 0.5741 | |
| 96 | C | A | 0.0000 | |
| 97 | A | A | 0.0000 | |
| 98 | S | A | 0.0000 | |
| 99 | A | A | 0.3426 | |
| 100 | L | A | 0.9002 | |
| 101 | E | A | -0.8155 | |
| 102 | P | A | 0.0000 | |
| 103 | L | A | 0.6373 | |
| 104 | S | A | -0.2390 | |
| 105 | E | A | -0.9990 | |
| 106 | P | A | -0.1271 | |
| 107 | L | A | 0.9617 | |
| 108 | G | A | 0.6263 | |
| 109 | F | A | 0.6728 | |
| 110 | W | A | 0.9255 | |
| 111 | G | A | 0.1505 | |
| 112 | Q | A | -0.7586 | |
| 113 | G | A | 0.1075 | |
| 114 | T | A | 0.4574 | |
| 115 | L | A | 1.6646 | |
| 116 | V | A | 0.0000 | |
| 117 | T | A | 0.2848 | |
| 118 | V | A | 0.0000 | |
| 119 | S | A | -0.9122 | |
| 120 | S | A | -0.5253 |
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 |
|||
| LK115A | -0.3125 | -0.0875 | View | CSV | PDB |
| LK5A | -0.2107 | -0.0569 | View | CSV | PDB |
| YK59A | -0.3938 | -0.0302 | View | CSV | PDB |
| VK93A | -0.7047 | -0.0103 | View | CSV | PDB |
| YD59A | 0.0495 | -0.065 | View | CSV | PDB |
| LR115A | 0.1264 | -0.0984 | View | CSV | PDB |
| LK11A | 0.1939 | -0.0808 | View | CSV | PDB |
| LR11A | 0.3479 | -0.0835 | View | CSV | PDB |
| LR5A | 0.3126 | -0.0669 | View | CSV | PDB |
| WK110A | 1.1706 | -0.0645 | View | CSV | PDB |
| WR110A | 1.2714 | -0.0617 | View | CSV | PDB |
| VR93A | 0.8084 | -0.0188 | 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