Project name: 100839494b18e3d [mutate: TS185A]

Status: done

Started: 2025-02-14 02:15:08
Settings
Chain sequence(s) A: SIDVKYIGVKSAYVSYDVQKRTIYLNITNTLNITNNNYYSVEVENITAQVQFSKTVIGKARLNNITIIGPLDMKQIDYTVPTVIAEEMSYMYDFCTLISIKVHNIVLMMQVTVTTTYFGHSEQISQERYQYVDCG
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Mutated residues TS185A
Energy difference between WT (input) and mutated protein (by FoldX) -0.128582 kcal/mol
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]       FoldX:    Building mutant model                                                       (00:00:31)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:32)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:00)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:01)
Show buried residues

Minimal score value
-2.9912
Maximal score value
3.3073
Average score
0.4217
Total score value
56.9305

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
mutation
120 S A 0.9131
121 I A 1.6025
122 D A -0.4046
123 V A 0.9651
124 K A -0.2031
125 Y A 1.2200
126 I A 1.4852
127 G A 0.7327
128 V A 1.2198
129 K A -0.4828
130 S A 0.0035
131 A A 0.6252
132 Y A 1.6387
133 V A 1.9935
134 S A 0.9418
135 Y A 0.7874
136 D A -1.0067
137 V A -0.5228
138 Q A -2.1931
139 K A -2.9099
140 R A -2.1987
141 T A 0.1090
142 I A 2.3687
143 Y A 2.9942
144 L A 2.5580
145 N A 0.5051
146 I A 1.5995
147 T A 0.4815
148 N A -0.2062
149 T A 0.3181
150 L A 1.0742
151 N A -0.2591
152 I A 0.4029
153 T A -0.8070
154 N A -1.8235
155 N A -2.1026
156 N A -1.2735
157 Y A 1.0698
158 Y A 2.0962
159 S A 1.5636
160 V A 1.7898
161 E A -0.8220
162 V A 0.3935
163 E A -1.3596
164 N A -0.9564
165 I A 1.0590
166 T A 0.3175
167 A A 0.5083
168 Q A -0.4011
169 V A 0.9912
170 Q A -0.1236
171 F A 1.3613
172 S A 0.2421
173 K A -1.0051
174 T A 0.4748
175 V A 1.0875
176 I A 1.7700
177 G A -0.1567
178 K A -1.5874
179 A A -1.1158
180 R A -2.0954
181 L A -0.7491
182 N A -1.1778
183 N A -0.0883
184 I A 1.9664
185 S A 1.9047 mutated: TS185A
186 I A 2.8090
187 I A 3.2768
188 G A 1.4067
189 P A 0.7726
190 L A 0.8146
191 D A -1.2023
192 M A -0.5348
193 K A -2.1261
194 Q A -1.5927
195 I A 0.2252
196 D A -0.9523
197 Y A 1.0365
198 T A 0.9723
199 V A 1.9915
200 P A 1.5006
201 T A 1.7744
202 V A 2.4329
203 I A 1.8290
204 A A 0.3545
205 E A -1.5670
206 E A -1.3749
207 M A 0.1334
208 S A 0.6957
209 Y A 1.9086
210 M A 1.8940
211 Y A 1.6486
212 D A 0.7068
213 F A 2.0287
214 C A 1.6490
215 T A 1.6779
216 L A 2.4388
217 I A 2.2479
218 S A 1.3511
219 I A 1.1839
220 K A -0.6185
221 V A 0.2890
222 H A -0.4077
223 N A -0.1971
224 I A 2.4388
225 V A 2.9433
226 L A 3.3073
227 M A 2.0165
228 M A 1.0128
229 Q A -0.6634
230 V A 0.6796
231 T A 0.8374
232 V A 1.9023
233 T A 1.0767
234 T A 0.6621
235 T A 1.5098
236 Y A 2.0144
237 F A 2.3077
238 G A -0.0077
239 H A -1.2217
240 S A -1.6401
241 E A -2.3812
242 Q A -1.1396
243 I A 0.6600
244 S A -0.4205
245 Q A -1.9583
246 E A -2.9912
247 R A -2.5334
248 Y A -0.2382
249 Q A -0.3761
250 Y A 1.1269
251 V A 1.2129
252 D A -0.6944
253 C A 0.3550
254 G A -0.4473
Download PDB file
View in 3Dmol
Play the video

Laboratory of Theory of Biopolymers 2018