| Chain sequence(s) |
A: MMIQRTTPKIQVYSRHPAENGKKSNFLNCYVSGFHPSDIEVDLLKNGERIEKVEHSDLSFSKDWSFYLLYYTEEFTPTEKNEEYACRVNHVTLSQPKKIVKWDRDM
input PDB |
| Selected Chain(s) | A |
| Distance of aggregation | 10 Å |
| FoldX usage | Yes |
| Dynamic mode | Yes |
| Automated mutations | No |
| Mutated residues | IA35A |
| Energy difference between WT (input) and mutated protein (by FoldX) | 2.0458 kcal/mol
CAUTION: Your mutation/s can destabilize the protein structure |
| 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 (00:00:01)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:01)
[INFO] FoldX: Starting FoldX energy minimalization (00:00:01)
[INFO] FoldX: Building mutant model (00:00:01)
[CRITICAL] FoldX: FoldX encountered an error: FoldX didn't produce expected mutant file.
Can't continue without it. This is unexpected and could indicate FoldX
issues. (00:00:01)
[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] FoldX: Building mutant model (00:02:14)
[INFO] FoldX: Starting FoldX energy minimalization (00:02:16)
[INFO] CABS: Running CABS flex simulation (00:03:19)
[INFO] Analysis: Starting Aggrescan3D on model_10.pdb (00:28:51)
[INFO] Analysis: Starting Aggrescan3D on model_7.pdb (00:28:52)
[INFO] Analysis: Starting Aggrescan3D on model_9.pdb (00:28:52)
[INFO] Analysis: Starting Aggrescan3D on model_8.pdb (00:28:53)
[INFO] Analysis: Starting Aggrescan3D on model_11.pdb (00:28:53)
[INFO] Analysis: Starting Aggrescan3D on model_6.pdb (00:28:54)
[INFO] Analysis: Starting Aggrescan3D on model_4.pdb (00:28:54)
[INFO] Analysis: Starting Aggrescan3D on model_2.pdb (00:28:55)
[INFO] Analysis: Starting Aggrescan3D on model_5.pdb (00:28:55)
[INFO] Analysis: Starting Aggrescan3D on model_1.pdb (00:28:56)
[INFO] Analysis: Starting Aggrescan3D on model_0.pdb (00:28:57)
[INFO] Analysis: Starting Aggrescan3D on model_3.pdb (00:28:57)
[INFO] Analysis: Starting Aggrescan3D on input.pdb (00:28:58)
[INFO] Analysis: Starting Aggrescan3D on folded.pdb (00:29:02)
[INFO] Movie: Creting movie with webm format (00:30:56)
[INFO] Main: Simulation completed successfully. (00:30:59)
|
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 | |
| 0 | M | A | 2.0968 | |
| 1 | I | A | 2.3240 | |
| 2 | Q | A | 0.7568 | |
| 3 | R | A | -1.1425 | |
| 4 | T | A | -1.1571 | |
| 5 | P | A | 0.0000 | |
| 6 | K | A | -2.0585 | |
| 7 | I | A | -1.0065 | |
| 8 | Q | A | -1.3218 | |
| 9 | V | A | 0.0000 | |
| 10 | Y | A | -0.2751 | |
| 11 | S | A | -0.9851 | |
| 12 | R | A | -2.1803 | |
| 13 | H | A | -2.0965 | |
| 14 | P | A | -1.5357 | |
| 15 | A | A | -1.5979 | |
| 16 | E | A | -2.2666 | |
| 17 | N | A | -2.2030 | |
| 18 | G | A | -1.6028 | |
| 19 | K | A | 0.0000 | |
| 20 | S | A | -1.3039 | |
| 21 | N | A | 0.0000 | |
| 22 | F | A | -0.6263 | |
| 23 | L | A | 0.0000 | |
| 24 | N | A | 0.0000 | |
| 25 | C | A | 0.0000 | |
| 26 | Y | A | 0.3073 | |
| 27 | V | A | 0.0000 | |
| 28 | S | A | -0.2067 | |
| 29 | G | A | -0.5666 | |
| 30 | F | A | 0.0000 | |
| 31 | H | A | 0.0687 | |
| 32 | P | A | 0.4944 | |
| 33 | S | A | 0.0000 | |
| 34 | D | A | -0.9697 | |
| 35 | A | A | 0.0000 | mutated: IA35A |
| 36 | E | A | -2.3285 | |
| 37 | V | A | -1.1729 | |
| 38 | D | A | -1.2896 | |
| 39 | L | A | 0.0000 | |
| 40 | L | A | -2.5989 | |
| 41 | K | A | -3.5246 | |
| 42 | N | A | -3.3161 | |
| 43 | G | A | -2.8186 | |
| 44 | E | A | -3.8106 | |
| 45 | R | A | -3.7500 | |
| 46 | I | A | -2.7313 | |
| 47 | E | A | -3.1109 | |
| 48 | K | A | -2.1154 | |
| 49 | V | A | -0.4217 | |
| 50 | E | A | -2.2673 | |
| 51 | H | A | -1.8668 | |
| 52 | S | A | -0.8616 | |
| 53 | D | A | -0.2212 | |
| 54 | L | A | 1.6561 | |
| 55 | S | A | 1.8479 | |
| 56 | F | A | 1.9124 | |
| 57 | S | A | 0.1373 | |
| 58 | K | A | -1.7136 | |
| 59 | D | A | -1.7067 | |
| 60 | W | A | 0.3770 | |
| 61 | S | A | 0.0000 | |
| 62 | F | A | 1.2320 | |
| 63 | Y | A | 1.5723 | |
| 64 | L | A | 1.1518 | |
| 65 | L | A | 0.5245 | |
| 66 | Y | A | -0.5780 | |
| 67 | Y | A | -0.7728 | |
| 68 | T | A | 0.0000 | |
| 69 | E | A | -0.9488 | |
| 70 | F | A | -0.3521 | |
| 71 | T | A | -0.2750 | |
| 72 | P | A | -0.8702 | |
| 73 | T | A | -1.5760 | |
| 74 | E | A | -2.3694 | |
| 75 | K | A | -3.1282 | |
| 76 | N | A | -3.1035 | |
| 77 | E | A | -3.7299 | |
| 78 | Y | A | 0.0000 | |
| 79 | A | A | -1.9780 | |
| 80 | C | A | 0.0000 | |
| 81 | R | A | -1.2944 | |
| 82 | V | A | 0.0000 | |
| 83 | N | A | -2.0055 | |
| 84 | H | A | -0.7929 | |
| 85 | V | A | 1.1462 | |
| 86 | T | A | 1.6325 | |
| 87 | L | A | 1.7852 | |
| 88 | S | A | 0.0000 | |
| 89 | Q | A | -0.5036 | |
| 90 | P | A | -0.7887 | |
| 91 | K | A | -0.8288 | |
| 92 | I | A | 0.5532 | |
| 93 | V | A | -0.5403 | |
| 94 | K | A | -1.9784 | |
| 95 | W | A | 0.0000 | |
| 96 | D | A | -2.4030 | |
| 97 | R | A | 0.0000 | |
| 98 | D | A | -1.8479 | |
| 99 | M | A | -0.1357 |
CABS-flex predictions of flexibility of input structure
In dynamic mode, A3D analysis is performed on the set of models reflecting fluctuations of the input structure (predicted
by CABS-flex method, models are numbered from 0 to 11) and the input model.
Their A3D scores are provided below in the table.
The right panel presents comparison of the most aggregation prone model (with the highest A3D score, -0.7795 in this case) with the input model
(the most aggregation prone model in blue, input in red) and RMSF plot which shows the extent of residue fluctuations in Angstroms (predicted by CABS-flex).
Model |
Average A3D Score |
|||
| model_0 | -0.7795 | View | CSV | PDB |
| model_2 | -0.7947 | View | CSV | PDB |
| model_7 | -0.857 | View | CSV | PDB |
| model_4 | -0.9473 | View | CSV | PDB |
| model_1 | -0.991 | View | CSV | PDB |
| model_11 | -1.0394 | View | CSV | PDB |
| model_8 | -1.0432 | View | CSV | PDB |
| model_9 | -1.0473 | View | CSV | PDB |
| model_3 | -1.0678 | View | CSV | PDB |
| model_5 | -1.0684 | View | CSV | PDB |
| model_10 | -1.0697 | View | CSV | PDB |
| input | -1.1307 | View | CSV | PDB |
| model_6 | -1.1414 | 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