| Chain sequence(s) |
A: MQVQLQESGGGSVQTGGSLRLSCVASGYSGYMAWFRQAPGKEREGIAAIYRGDKITYYAHSVQGRFTISQANAKNTVYLLMNSLKPEDTAIYYCAARRVVADSPLLSKTYAYWGQGTQVTVSS
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 (00:01:13)
[INFO] Auto_mut: Residue number 100 from chain A and a score of 1.857 omitted from automated
muatation (excluded by the user). (00:01:14)
[INFO] Auto_mut: Residue number 99 from chain A and a score of 1.531 omitted from automated
muatation (excluded by the user). (00:01:14)
[INFO] Auto_mut: Residue number 57 from chain A and a score of 0.398 omitted from automated
muatation (excluded by the user). (00:01:14)
[INFO] Auto_mut: Residue number 101 from chain A and a score of 0.369 omitted from automated
muatation (excluded by the user). (00:01:14)
[INFO] Auto_mut: Residue number 1 from chain A and a score of 0.273 (methionine) selected
for automated muatation (00:01:14)
[INFO] Auto_mut: Residue number 104 from chain A and a score of 0.243 omitted from automated
muatation (excluded by the user). (00:01:14)
[INFO] Auto_mut: Residue number 23 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:01:14)
[INFO] Auto_mut: Residue number 28 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:01:14)
[INFO] Auto_mut: Residue number 31 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:01:14)
[INFO] Auto_mut: Residue number 32 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:01:14)
[INFO] Auto_mut: Residue number 33 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:01:14)
[INFO] Auto_mut: Residue number 34 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:01:14)
[INFO] Auto_mut: Residue number 35 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:01:14)
[INFO] Auto_mut: Residue number 59 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:01:14)
[INFO] Auto_mut: Residue number 94 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:01:14)
[INFO] Auto_mut: Residue number 95 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:01:14)
[INFO] Auto_mut: Residue number 96 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:01:14)
[INFO] Auto_mut: Residue number 97 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:01:14)
[INFO] Auto_mut: Residue number 110 from chain A and a score of 0.000 omitted from automated
muatation (excluded by the user). (00:01:14)
[INFO] Auto_mut: Residue number 78 from chain A and a score of -0.074 (tyrosine) selected
for automated muatation (00:01:14)
[INFO] Auto_mut: Residue number 105 from chain A and a score of -0.090 omitted from
automated muatation (excluded by the user). (00:01:14)
[INFO] Auto_mut: Residue number 56 from chain A and a score of -0.109 omitted from automated
muatation (excluded by the user). (00:01:14)
[INFO] Auto_mut: Residue number 112 from chain A and a score of -0.112 omitted from
automated muatation (excluded by the user). (00:01:14)
[INFO] Auto_mut: Residue number 111 from chain A and a score of -0.153 omitted from
automated muatation (excluded by the user). (00:01:14)
[INFO] Auto_mut: Mutating residue number 1 from chain A (methionine) into glutamic acid (00:01:14)
[INFO] Auto_mut: Mutating residue number 1 from chain A (methionine) into aspartic acid (00:01:14)
[INFO] Auto_mut: Mutating residue number 1 from chain A (methionine) into lysine (00:01:14)
[INFO] Auto_mut: Mutating residue number 1 from chain A (methionine) into arginine (00:01:58)
[INFO] Auto_mut: Mutating residue number 78 from chain A (tyrosine) into glutamic acid (00:01:59)
[INFO] Auto_mut: Mutating residue number 78 from chain A (tyrosine) into lysine (00:02:02)
[INFO] Auto_mut: Mutating residue number 78 from chain A (tyrosine) into aspartic acid (00:02:57)
[INFO] Auto_mut: Mutating residue number 78 from chain A (tyrosine) into arginine (00:02:57)
[INFO] Auto_mut: Effect of mutation residue number 1 from chain A (methionine) into glutamic
acid: Energy difference: -0.0598 kcal/mol, Difference in average score from
the base case: -0.0564 (00:04:06)
[INFO] Auto_mut: Effect of mutation residue number 1 from chain A (methionine) into lysine:
Energy difference: -0.2946 kcal/mol, Difference in average score from the
base case: -0.0472 (00:04:06)
[INFO] Auto_mut: Effect of mutation residue number 1 from chain A (methionine) into aspartic
acid: Energy difference: -0.0867 kcal/mol, Difference in average score from
the base case: -0.0551 (00:04:06)
[INFO] Auto_mut: Effect of mutation residue number 1 from chain A (methionine) into
arginine: Energy difference: -0.7773 kcal/mol, Difference in average score
from the base case: -0.0500 (00:04:06)
[INFO] Auto_mut: Effect of mutation residue number 78 from chain A (tyrosine) into glutamic
acid: Energy difference: 3.6238 kcal/mol, Difference in average score from
the base case: -0.0410 (00:04:06)
[INFO] Auto_mut: Effect of mutation residue number 78 from chain A (tyrosine) into lysine:
Energy difference: 3.3763 kcal/mol, Difference in average score from the
base case: -0.0399 (00:04:06)
[INFO] Auto_mut: Effect of mutation residue number 78 from chain A (tyrosine) into aspartic
acid: Energy difference: 4.8878 kcal/mol, Difference in average score from
the base case: -0.0477 (00:04:06)
[INFO] Auto_mut: Effect of mutation residue number 78 from chain A (tyrosine) into arginine:
Energy difference: 3.4575 kcal/mol, Difference in average score from the
base case: -0.0446 (00:04:06)
[INFO] Main: Simulation completed successfully. (00:04:08)
|
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 | 0.2726 | |
| 2 | Q | A | -0.9801 | |
| 3 | V | A | -0.7601 | |
| 4 | Q | A | -1.5698 | |
| 5 | L | A | 0.0000 | |
| 6 | Q | A | -1.4336 | |
| 7 | E | A | 0.0000 | |
| 8 | S | A | -0.9997 | |
| 9 | G | A | -1.0874 | |
| 10 | G | A | -1.1431 | |
| 11 | G | A | -0.8949 | |
| 12 | S | A | -0.7817 | |
| 13 | V | A | -0.9012 | |
| 14 | Q | A | -1.6615 | |
| 15 | T | A | -1.7019 | |
| 16 | G | A | -1.3925 | |
| 17 | G | A | -1.1344 | |
| 18 | S | A | -1.1287 | |
| 19 | L | A | -0.9181 | |
| 20 | R | A | -1.4306 | |
| 21 | L | A | 0.0000 | |
| 22 | S | A | -0.4014 | |
| 23 | C | A | 0.0000 | |
| 24 | V | A | -0.2377 | |
| 25 | A | A | 0.0000 | |
| 26 | S | A | -1.0944 | |
| 27 | G | A | -0.7693 | |
| 28 | Y | A | 0.0000 | |
| 29 | S | A | -1.4212 | |
| 30 | G | A | -0.7244 | |
| 31 | Y | A | 0.0000 | |
| 32 | M | A | 0.0000 | |
| 33 | A | A | 0.0000 | |
| 34 | W | A | 0.0000 | |
| 35 | F | A | 0.0000 | |
| 36 | R | A | -1.6401 | |
| 37 | Q | A | -2.3039 | |
| 38 | A | A | -2.0986 | |
| 39 | P | A | -1.4374 | |
| 40 | G | A | -1.9830 | |
| 41 | K | A | -3.4758 | |
| 42 | E | A | -3.7744 | |
| 43 | R | A | -3.2663 | |
| 44 | E | A | -2.6868 | |
| 45 | G | A | 0.0000 | |
| 46 | I | A | 0.0000 | |
| 47 | A | A | 0.0000 | |
| 48 | A | A | 0.0000 | |
| 49 | I | A | 0.0000 | |
| 50 | Y | A | -1.1943 | |
| 51 | R | A | -3.1261 | |
| 52 | G | A | -2.6729 | |
| 53 | D | A | -2.8661 | |
| 54 | K | A | -2.5664 | |
| 55 | I | A | -0.5890 | |
| 56 | T | A | -0.1086 | |
| 57 | Y | A | 0.3984 | |
| 58 | Y | A | -0.2233 | |
| 59 | A | A | 0.0000 | |
| 60 | H | A | -1.4476 | |
| 61 | S | A | -1.2529 | |
| 62 | V | A | 0.0000 | |
| 63 | Q | A | -1.8124 | |
| 64 | G | A | -1.4659 | |
| 65 | R | A | -1.1933 | |
| 66 | F | A | 0.0000 | |
| 67 | T | A | -0.4148 | |
| 68 | I | A | 0.0000 | |
| 69 | S | A | -0.5907 | |
| 70 | Q | A | -1.6166 | |
| 71 | A | A | -1.5455 | |
| 72 | N | A | -2.5827 | |
| 73 | A | A | -1.6575 | |
| 74 | K | A | -2.3150 | |
| 75 | N | A | -2.1353 | |
| 76 | T | A | 0.0000 | |
| 77 | V | A | 0.0000 | |
| 78 | Y | A | -0.0743 | |
| 79 | L | A | 0.0000 | |
| 80 | L | A | -0.3782 | |
| 81 | M | A | 0.0000 | |
| 82 | N | A | -1.3497 | |
| 83 | S | A | -1.3074 | |
| 84 | L | A | 0.0000 | |
| 85 | K | A | -2.3050 | |
| 86 | P | A | -1.8821 | |
| 87 | E | A | -2.3049 | |
| 88 | D | A | 0.0000 | |
| 89 | T | A | -1.1613 | |
| 90 | A | A | 0.0000 | |
| 91 | I | A | -0.5776 | |
| 92 | Y | A | 0.0000 | |
| 93 | Y | A | -0.7458 | |
| 94 | C | A | 0.0000 | |
| 95 | A | A | 0.0000 | |
| 96 | A | A | 0.0000 | |
| 97 | R | A | 0.0000 | |
| 98 | R | A | -0.5710 | |
| 99 | V | A | 1.5308 | |
| 100 | V | A | 1.8572 | |
| 101 | A | A | 0.3690 | |
| 102 | D | A | -1.1296 | |
| 103 | S | A | -0.5839 | |
| 104 | P | A | 0.2430 | |
| 105 | L | A | -0.0896 | |
| 106 | L | A | -0.4456 | |
| 107 | S | A | -1.1838 | |
| 108 | K | A | -1.5940 | |
| 109 | T | A | -0.5769 | |
| 110 | Y | A | 0.0000 | |
| 111 | A | A | -0.1533 | |
| 112 | Y | A | -0.1118 | |
| 113 | W | A | -0.2002 | |
| 114 | G | A | -0.8931 | |
| 115 | Q | A | -1.5171 | |
| 116 | G | A | -1.0570 | |
| 117 | T | A | -1.1220 | |
| 118 | Q | A | -1.3248 | |
| 119 | V | A | 0.0000 | |
| 120 | T | A | -1.0174 | |
| 121 | V | A | 0.0000 | |
| 122 | S | A | -1.1976 | |
| 123 | S | A | -0.8879 |
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 |
|||
| MR1A | -0.7773 | -0.05 | View | CSV | PDB |
| MK1A | -0.2946 | -0.0472 | View | CSV | PDB |
| YR78A | 3.4575 | -0.0446 | View | CSV | PDB |
| YK78A | 3.3763 | -0.0399 | 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