Chain sequence(s) |
A: MALTEELNTINSVLSTWVQLDASFSESSIPTAGLVGFLSNTTSSGDTWIDGYRCMNATVTKAAKVENGFKFTGPGSRATWPVNSRWDIKQYGFVDYNFTIVAMATIHQVPSESTPLLGASLRGNKRTKLIGLSYGAGGKWETVYDGTKTVQGGTWEPGREYQVALMLQDGNKGFVYVDGVLVGNPAMLPTPEERWTEFSHFYFGGDEGDSGSDATLTDVFLYNRPLSVGELKMIKEVED
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 (00:02:30) [INFO] Auto_mut: Residue number 180 from chain A and a score of 1.956 (valine) selected for automated muatation (00:02:31) [INFO] Auto_mut: Residue number 18 from chain A and a score of 1.474 (valine) selected for automated muatation (00:02:31) [INFO] Auto_mut: Residue number 181 from chain A and a score of 1.125 (leucine) selected for automated muatation (00:02:31) [INFO] Auto_mut: Residue number 228 from chain A and a score of 1.054 (valine) selected for automated muatation (00:02:31) [INFO] Auto_mut: Residue number 176 from chain A and a score of 1.014 (tyrosine) selected for automated muatation (00:02:31) [INFO] Auto_mut: Residue number 150 from chain A and a score of 0.915 (valine) selected for automated muatation (00:02:31) [INFO] Auto_mut: Mutating residue number 180 from chain A (valine) into glutamic acid (00:02:31) [INFO] Auto_mut: Mutating residue number 180 from chain A (valine) into aspartic acid (00:02:31) [INFO] Auto_mut: Mutating residue number 18 from chain A (valine) into glutamic acid (00:02:31) [INFO] Auto_mut: Mutating residue number 18 from chain A (valine) into lysine (00:03:33) [INFO] Auto_mut: Mutating residue number 180 from chain A (valine) into lysine (00:03:41) [INFO] Auto_mut: Mutating residue number 180 from chain A (valine) into arginine (00:03:47) [INFO] Auto_mut: Mutating residue number 18 from chain A (valine) into aspartic acid (00:04:46) [INFO] Auto_mut: Mutating residue number 181 from chain A (leucine) into glutamic acid (00:05:10) [INFO] Auto_mut: Mutating residue number 181 from chain A (leucine) into aspartic acid (00:05:16) [INFO] Auto_mut: Mutating residue number 18 from chain A (valine) into arginine (00:05:47) [INFO] Auto_mut: Mutating residue number 181 from chain A (leucine) into lysine (00:06:13) [INFO] Auto_mut: Mutating residue number 181 from chain A (leucine) into arginine (00:06:17) [INFO] Auto_mut: Mutating residue number 228 from chain A (valine) into glutamic acid (00:07:00) [INFO] Auto_mut: Mutating residue number 228 from chain A (valine) into aspartic acid (00:07:19) [INFO] Auto_mut: Mutating residue number 176 from chain A (tyrosine) into glutamic acid (00:07:19) [INFO] Auto_mut: Mutating residue number 228 from chain A (valine) into lysine (00:08:01) [INFO] Auto_mut: Mutating residue number 176 from chain A (tyrosine) into lysine (00:08:18) [INFO] Auto_mut: Mutating residue number 228 from chain A (valine) into arginine (00:08:20) [INFO] Auto_mut: Mutating residue number 176 from chain A (tyrosine) into aspartic acid (00:09:10) [INFO] Auto_mut: Mutating residue number 150 from chain A (valine) into glutamic acid (00:09:21) [INFO] Auto_mut: Mutating residue number 150 from chain A (valine) into aspartic acid (00:09:24) [INFO] Auto_mut: Mutating residue number 176 from chain A (tyrosine) into arginine (00:10:11) [INFO] Auto_mut: Mutating residue number 150 from chain A (valine) into lysine (00:10:31) [INFO] Auto_mut: Mutating residue number 150 from chain A (valine) into arginine (00:10:43) [INFO] Auto_mut: Effect of mutation residue number 180 from chain A (valine) into glutamic acid: Energy difference: -0.0461 kcal/mol, Difference in average score from the base case: -0.0615 (00:12:03) [INFO] Auto_mut: Effect of mutation residue number 180 from chain A (valine) into lysine: Energy difference: -0.1751 kcal/mol, Difference in average score from the base case: -0.0559 (00:12:03) [INFO] Auto_mut: Effect of mutation residue number 180 from chain A (valine) into aspartic acid: Energy difference: 0.1768 kcal/mol, Difference in average score from the base case: -0.0599 (00:12:03) [INFO] Auto_mut: Effect of mutation residue number 180 from chain A (valine) into arginine: Energy difference: -0.9635 kcal/mol, Difference in average score from the base case: -0.0583 (00:12:03) [INFO] Auto_mut: Effect of mutation residue number 18 from chain A (valine) into glutamic acid: Energy difference: -0.2127 kcal/mol, Difference in average score from the base case: -0.0792 (00:12:03) [INFO] Auto_mut: Effect of mutation residue number 18 from chain A (valine) into lysine: Energy difference: -0.4786 kcal/mol, Difference in average score from the base case: -0.0826 (00:12:03) [INFO] Auto_mut: Effect of mutation residue number 18 from chain A (valine) into aspartic acid: Energy difference: 0.2119 kcal/mol, Difference in average score from the base case: -0.0749 (00:12:03) [INFO] Auto_mut: Effect of mutation residue number 18 from chain A (valine) into arginine: Energy difference: -0.4678 kcal/mol, Difference in average score from the base case: -0.0721 (00:12:03) [INFO] Auto_mut: Effect of mutation residue number 181 from chain A (leucine) into glutamic acid: Energy difference: 2.1734 kcal/mol, Difference in average score from the base case: -0.0503 (00:12:03) [INFO] Auto_mut: Effect of mutation residue number 181 from chain A (leucine) into lysine: Energy difference: 0.7254 kcal/mol, Difference in average score from the base case: -0.0389 (00:12:03) [INFO] Auto_mut: Effect of mutation residue number 181 from chain A (leucine) into aspartic acid: Energy difference: 2.4088 kcal/mol, Difference in average score from the base case: -0.0491 (00:12:03) [INFO] Auto_mut: Effect of mutation residue number 181 from chain A (leucine) into arginine: Energy difference: 0.4836 kcal/mol, Difference in average score from the base case: -0.0451 (00:12:03) [INFO] Auto_mut: Effect of mutation residue number 228 from chain A (valine) into glutamic acid: Energy difference: -0.7224 kcal/mol, Difference in average score from the base case: -0.0655 (00:12:03) [INFO] Auto_mut: Effect of mutation residue number 228 from chain A (valine) into lysine: Energy difference: -0.8209 kcal/mol, Difference in average score from the base case: -0.0635 (00:12:03) [INFO] Auto_mut: Effect of mutation residue number 228 from chain A (valine) into aspartic acid: Energy difference: 0.2345 kcal/mol, Difference in average score from the base case: -0.0583 (00:12:03) [INFO] Auto_mut: Effect of mutation residue number 228 from chain A (valine) into arginine: Energy difference: -1.1722 kcal/mol, Difference in average score from the base case: -0.0675 (00:12:03) [INFO] Auto_mut: Effect of mutation residue number 176 from chain A (tyrosine) into glutamic acid: Energy difference: 4.1914 kcal/mol, Difference in average score from the base case: -0.0092 (00:12:03) [INFO] Auto_mut: Effect of mutation residue number 176 from chain A (tyrosine) into lysine: Energy difference: 2.0347 kcal/mol, Difference in average score from the base case: -0.0087 (00:12:03) [INFO] Auto_mut: Effect of mutation residue number 176 from chain A (tyrosine) into aspartic acid: Energy difference: 5.0929 kcal/mol, Difference in average score from the base case: -0.0125 (00:12:03) [INFO] Auto_mut: Effect of mutation residue number 176 from chain A (tyrosine) into arginine: Energy difference: 2.1737 kcal/mol, Difference in average score from the base case: -0.0196 (00:12:03) [INFO] Auto_mut: Effect of mutation residue number 150 from chain A (valine) into glutamic acid: Energy difference: 0.4919 kcal/mol, Difference in average score from the base case: -0.0685 (00:12:03) [INFO] Auto_mut: Effect of mutation residue number 150 from chain A (valine) into lysine: Energy difference: -0.4409 kcal/mol, Difference in average score from the base case: -0.0663 (00:12:03) [INFO] Auto_mut: Effect of mutation residue number 150 from chain A (valine) into aspartic acid: Energy difference: -0.1002 kcal/mol, Difference in average score from the base case: -0.0683 (00:12:03) [INFO] Auto_mut: Effect of mutation residue number 150 from chain A (valine) into arginine: Energy difference: -0.9373 kcal/mol, Difference in average score from the base case: -0.0670 (00:12:03) [INFO] Main: Simulation completed successfully. (00:12:07) |
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 | 0.8078 | |
2 | A | A | 0.5453 | |
3 | L | A | 0.8602 | |
4 | T | A | -0.3492 | |
5 | E | A | -1.9307 | |
6 | E | A | -1.4270 | |
7 | L | A | -0.4878 | |
8 | N | A | -1.7036 | |
9 | T | A | -0.9075 | |
10 | I | A | 0.0218 | |
11 | N | A | -0.9934 | |
12 | S | A | -0.3343 | |
13 | V | A | 0.4796 | |
14 | L | A | 0.8981 | |
15 | S | A | 0.5034 | |
16 | T | A | 0.3357 | |
17 | W | A | 0.8691 | |
18 | V | A | 1.4738 | |
19 | Q | A | -0.1838 | |
20 | L | A | -0.1906 | |
21 | D | A | -0.4005 | |
22 | A | A | -0.6496 | |
23 | S | A | -0.9117 | |
24 | F | A | 0.0000 | |
25 | S | A | -1.4506 | |
26 | E | A | -2.0985 | |
27 | S | A | -1.4990 | |
28 | S | A | -0.9227 | |
29 | I | A | 0.0000 | |
30 | P | A | -0.4163 | |
31 | T | A | -0.1964 | |
32 | A | A | -0.2282 | |
33 | G | A | -0.3861 | |
34 | L | A | 0.0000 | |
35 | V | A | -0.0109 | |
36 | G | A | 0.0000 | |
37 | F | A | 0.0000 | |
38 | L | A | 0.0000 | |
39 | S | A | -1.3258 | |
40 | N | A | -2.0817 | |
41 | T | A | -1.6806 | |
42 | T | A | -0.9345 | |
43 | S | A | -0.9355 | |
44 | S | A | -0.9959 | |
45 | G | A | -1.7084 | |
46 | D | A | -1.9473 | |
47 | T | A | -1.2425 | |
48 | W | A | 0.0000 | |
49 | I | A | -0.7602 | |
50 | D | A | 0.0000 | |
51 | G | A | -0.5423 | |
52 | Y | A | 0.0000 | |
53 | R | A | -0.8832 | |
54 | C | A | -0.3629 | |
55 | M | A | -0.4831 | |
56 | N | A | -0.9317 | |
57 | A | A | 0.0000 | |
58 | T | A | -0.6242 | |
59 | V | A | 0.0000 | |
60 | T | A | -1.3177 | |
61 | K | A | -2.3263 | |
62 | A | A | -1.7714 | |
63 | A | A | -1.5194 | |
64 | K | A | -2.7854 | |
65 | V | A | -1.8974 | |
66 | E | A | -2.7444 | |
67 | N | A | -2.3332 | |
68 | G | A | 0.0000 | |
69 | F | A | 0.0000 | |
70 | K | A | -1.6457 | |
71 | F | A | 0.0000 | |
72 | T | A | -1.0883 | |
73 | G | A | -1.1359 | |
74 | P | A | -1.8008 | |
75 | G | A | -1.7765 | |
76 | S | A | 0.0000 | |
77 | R | A | -1.1264 | |
78 | A | A | 0.0000 | |
79 | T | A | -0.2995 | |
80 | W | A | 0.0000 | |
81 | P | A | -0.3828 | |
82 | V | A | 0.0000 | |
83 | N | A | 0.0000 | |
84 | S | A | -1.3285 | |
85 | R | A | -1.7161 | |
86 | W | A | -0.3297 | |
87 | D | A | -1.1336 | |
88 | I | A | 0.1851 | |
89 | K | A | -1.4223 | |
90 | Q | A | -0.9598 | |
91 | Y | A | 0.0000 | |
92 | G | A | -0.3474 | |
93 | F | A | 0.1436 | |
94 | V | A | 0.0000 | |
95 | D | A | 0.0000 | |
96 | Y | A | 0.1106 | |
97 | N | A | -0.7270 | |
98 | F | A | 0.0000 | |
99 | T | A | 0.0000 | |
100 | I | A | 0.0000 | |
101 | V | A | 0.0000 | |
102 | A | A | 0.0000 | |
103 | M | A | -0.5557 | |
104 | A | A | 0.0000 | |
105 | T | A | -1.8099 | |
106 | I | A | 0.0000 | |
107 | H | A | -1.6319 | |
108 | Q | A | -1.0566 | |
109 | V | A | 0.3183 | |
110 | P | A | -0.4171 | |
111 | S | A | -0.9122 | |
112 | E | A | -1.7811 | |
113 | S | A | -0.9413 | |
114 | T | A | 0.0000 | |
115 | P | A | -0.3845 | |
116 | L | A | 0.0000 | |
117 | L | A | 0.0000 | |
118 | G | A | 0.0000 | |
119 | A | A | 0.0000 | |
120 | S | A | 0.0000 | |
121 | L | A | 0.0000 | |
122 | R | A | -1.8951 | |
123 | G | A | -2.1892 | |
124 | N | A | -2.9497 | |
125 | K | A | -3.2842 | |
126 | R | A | -3.2893 | |
127 | T | A | -2.4391 | |
128 | K | A | -1.8470 | |
129 | L | A | 0.0000 | |
130 | I | A | 0.0000 | |
131 | G | A | 0.0000 | |
132 | L | A | 0.0000 | |
133 | S | A | 0.0000 | |
134 | Y | A | 0.0000 | |
135 | G | A | 0.0000 | |
136 | A | A | -0.5305 | |
137 | G | A | -0.5588 | |
138 | G | A | -0.8327 | |
139 | K | A | -1.2091 | |
140 | W | A | 0.0000 | |
141 | E | A | 0.0000 | |
142 | T | A | 0.0000 | |
143 | V | A | -0.3850 | |
144 | Y | A | -0.5079 | |
145 | D | A | -1.2426 | |
146 | G | A | -1.7634 | |
147 | T | A | -1.1888 | |
148 | K | A | -1.0639 | |
149 | T | A | 0.0764 | |
150 | V | A | 0.9154 | |
151 | Q | A | -0.2445 | |
152 | G | A | -0.7222 | |
153 | G | A | -0.5692 | |
154 | T | A | -1.2463 | |
155 | W | A | 0.0000 | |
156 | E | A | -2.6306 | |
157 | P | A | -2.0180 | |
158 | G | A | -2.2459 | |
159 | R | A | -2.7625 | |
160 | E | A | -2.8412 | |
161 | Y | A | 0.0000 | |
162 | Q | A | 0.0000 | |
163 | V | A | 0.0000 | |
164 | A | A | 0.0000 | |
165 | L | A | 0.0000 | |
166 | M | A | 0.0000 | |
167 | L | A | 0.0000 | |
168 | Q | A | -1.1945 | |
169 | D | A | -1.9134 | |
170 | G | A | 0.0000 | |
171 | N | A | -0.8304 | |
172 | K | A | -0.7862 | |
173 | G | A | 0.0000 | |
174 | F | A | -0.0343 | |
175 | V | A | 0.0000 | |
176 | Y | A | 1.0138 | |
177 | V | A | 0.0000 | |
178 | D | A | -0.0881 | |
179 | G | A | 0.0000 | |
180 | V | A | 1.9560 | |
181 | L | A | 1.1249 | |
182 | V | A | 0.0000 | |
183 | G | A | -0.5021 | |
184 | N | A | -1.2581 | |
185 | P | A | -0.4955 | |
186 | A | A | -0.0497 | |
187 | M | A | 0.5626 | |
188 | L | A | 0.0000 | |
189 | P | A | -0.8580 | |
190 | T | A | -1.3122 | |
191 | P | A | -1.5044 | |
192 | E | A | -2.5377 | |
193 | E | A | -2.4991 | |
194 | R | A | -1.5714 | |
195 | W | A | -0.3825 | |
196 | T | A | -1.0112 | |
197 | E | A | -1.3531 | |
198 | F | A | 0.0000 | |
199 | S | A | -1.1359 | |
200 | H | A | -0.5190 | |
201 | F | A | 0.0000 | |
202 | Y | A | 0.0000 | |
203 | F | A | 0.0000 | |
204 | G | A | 0.0000 | |
205 | G | A | 0.0000 | |
206 | D | A | -1.7555 | |
207 | E | A | -2.6202 | |
208 | G | A | -2.4132 | |
209 | D | A | -2.5984 | |
210 | S | A | -2.0558 | |
211 | G | A | -1.6036 | |
212 | S | A | 0.0000 | |
213 | D | A | -1.0146 | |
214 | A | A | 0.0000 | |
215 | T | A | -0.8922 | |
216 | L | A | 0.0000 | |
217 | T | A | -0.9264 | |
218 | D | A | -0.9875 | |
219 | V | A | 0.0000 | |
220 | F | A | 0.0000 | |
221 | L | A | 0.0000 | |
222 | Y | A | 0.0000 | |
223 | N | A | -0.7115 | |
224 | R | A | -1.0385 | |
225 | P | A | -0.6564 | |
226 | L | A | 0.0000 | |
227 | S | A | -0.0111 | |
228 | V | A | 1.0540 | |
229 | G | A | -0.2509 | |
230 | E | A | -0.4452 | |
231 | L | A | 0.0000 | |
232 | K | A | -1.0730 | |
233 | M | A | -0.7956 | |
234 | I | A | 0.0000 | |
235 | K | A | -2.1727 | |
236 | E | A | -2.5994 | |
237 | V | A | -1.3742 | |
238 | E | A | -2.8670 | |
239 | D | A | -2.6586 |
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 |
|||
VR228A | -1.1722 | -0.0675 | View | CSV | PDB |
VR150A | -0.9373 | -0.067 | View | CSV | PDB |
VR180A | -0.9635 | -0.0583 | View | CSV | PDB |
VK228A | -0.8209 | -0.0635 | View | CSV | PDB |
VK18A | -0.4786 | -0.0826 | View | CSV | PDB |
VR18A | -0.4678 | -0.0721 | View | CSV | PDB |
VK150A | -0.4409 | -0.0663 | View | CSV | PDB |
VK180A | -0.1751 | -0.0559 | View | CSV | PDB |
LR181A | 0.4836 | -0.0451 | View | CSV | PDB |
LK181A | 0.7254 | -0.0389 | View | CSV | PDB |
YR176A | 2.1737 | -0.0196 | View | CSV | PDB |
YK176A | 2.0347 | -0.0087 | View | CSV | PDB |