Project name: l91n [mutate: LA91N]

Status: done

submitted: 2017-05-19 14:33:24, status changed: 2017-05-19 17:18:13
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Chain sequence(s) A: MRSGSHHHHHHRSDITSLYKKAGSAAAPFTMENLYFQSYQGNSDCYFGNGSAYRGTHSLTESGASCLPWNSMILIGKVYTAQNPSAQALGLGKHNYCRNPDGDAKPWCHVLKNRRLTWEYCDVPSCSTCGLRQYSQPQFRIKGGLFADIASHPWQAAIFAKHRRSPGERFLCGGILISSCWILSAAHCFQERFPPHHLTVILGRTYRVVPGEEEQKFEVEKYIVHKEFDDDTYDNDIALLQLKSDSSRCAQESSVVRTVCLPPADLQLPDWTECELSGYGKHEALSPFYSERLKEAHVRLYPSSRCTSQHLLNRTVTDNMLCAGDTRSGGPQANLHDACQGDSGGPLVCLNDGRMTLVGIISWGLGCGQKDVPGVYTKVTNYLDWIRDNMRP
Distance of aggregation 5 Å
Dynamic mode Yes
Mutated residues LA91N
Energy difference between WD and mutated (by FoldX) -0.41787 kcal/mol
Show buried residues

Minimal score value
-2.4132
Maximal score value
2.1407
Average score
-0.2483
Total score value
-97.3204

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
1 M A 0.8452
2 R A -1.0639
3 S A -0.4057
4 G A -0.3676
5 S A -0.3458
6 H A -0.6515
7 H A -1.1933
8 H A -1.0636
9 H A -1.3009
10 H A -1.2166
11 H A -0.5915
12 R A -0.9710
13 S A -0.6468
14 D A -0.8130
15 I A 0.4394
16 T A 0.2620
17 S A 0.0152
18 L A 1.4358
19 Y A 0.4246
20 K A 0.0000
21 K A -1.6939
22 A A -0.3190
23 G A -0.2521
24 S A -0.0867
25 A A 0.0000
26 A A 0.0349
27 A A 0.0176
28 P A 0.3342
29 F A 1.9211
30 T A 0.4904
31 M A 0.7901
32 E A -1.4643
33 N A -1.2486
34 L A 1.5639
35 Y A 1.9762
36 F A 2.0162
37 Q A -0.5632
38 S A -0.3207
39 Y A 0.1699
40 Q A -0.2356
41 G A -0.5317
42 N A -1.3325
43 S A -0.4592
44 D A -0.8231
45 C A 0.0000
46 Y A 1.6559
47 F A 2.1407
48 G A -0.0348
49 N A -1.3551
50 G A 0.0000
51 S A -0.1422
52 A A 0.0165
53 Y A 0.0240
54 R A -0.6087
55 G A -0.1991
56 T A -0.2575
57 H A -1.0160
58 S A -0.0517
59 L A 1.1072
60 T A 0.0000
61 E A -0.7799
62 S A -0.2911
63 G A -0.1980
64 A A -0.0003
65 S A -0.1242
66 C A 0.0000
67 L A 0.0000
68 P A -0.2549
69 W A 0.0000
70 N A -1.2886
71 S A -0.1090
72 M A 1.2369
73 I A 1.2080
74 L A 0.0000
75 I A 1.9638
76 G A -0.2220
77 K A -1.5464
78 V A 0.1287
79 Y A 1.1377
80 T A 0.1811
81 A A -0.1992
82 Q A -1.3811
83 N A -1.2729
84 P A -0.2681
85 S A 0.0000
86 A A -0.1513
87 Q A -0.1732
88 A A 0.0000
89 L A 0.4129
90 G A -0.2807
91 N A -1.3186 mutated: LA91N
92 G A -0.6948
93 K A -1.7425
94 H A -0.6851
95 N A -1.2138
96 Y A 0.0000
97 C A 0.0000
98 R A 0.0000
99 N A -0.1568
100 P A 0.0000
101 D A -0.6946
102 G A -0.6007
103 D A -0.3691
104 A A 0.0000
105 K A -0.1828
106 P A 0.0000
107 W A 0.0000
108 C A 0.0000
109 H A 0.0000
110 V A 0.0000
111 L A 0.2695
112 K A -1.8305
113 N A -1.8972
114 R A -2.4132
115 R A -2.1636
116 L A -0.1413
117 T A 0.0892
118 W A 0.4186
119 E A -0.1314
120 Y A 0.0000
121 C A 0.0000
122 D A -1.1432
123 V A 0.0000
124 P A -0.1245
125 S A 0.0000
126 C A 0.0000
127 S A 0.0000
128 T A -0.0114
129 C A 0.0000
130 G A -0.1954
131 L A 0.0000
132 R A -2.0469
133 Q A -1.5104
134 Y A 0.0000
135 S A -0.2777
136 Q A -0.4505
137 P A -0.3445
138 Q A -0.8423
139 F A 1.3654
140 R A -1.0757
141 I A 1.3354
142 K A -1.4198
143 G A -0.8209
144 G A -0.2250
145 L A 0.5422
146 F A 1.9838
147 A A 0.0235
148 D A -1.7447
149 I A -0.0932
150 A A 0.0335
151 S A -0.2287
152 H A -0.1648
153 P A -0.0419
154 W A 0.0000
155 Q A 0.0000
156 A A 0.0000
157 A A 0.0000
158 I A 0.0000
159 F A 0.0000
160 A A -0.0588
161 K A -0.6284
162 H A -0.9917
163 R A -2.2552
164 R A -2.3762
165 S A -0.6085
166 P A -0.5978
167 G A -0.9486
168 E A -1.1895
169 R A -0.5612
170 F A 0.2145
171 L A 0.0000
172 C A 0.0000
173 G A -0.0504
174 G A 0.0000
175 I A 0.0000
176 L A 0.0000
177 I A 0.0000
178 S A -0.1554
179 S A -0.0968
180 C A 0.0000
181 W A 0.1763
182 I A 0.0000
183 L A 0.0000
184 S A 0.0000
185 A A 0.0000
186 A A 0.0000
187 H A -0.4262
188 C A 0.0000
189 F A -0.0231
190 Q A -1.4311
191 E A -1.1203
192 R A -1.6499
193 F A -0.1210
194 P A -0.2347
195 P A -0.2805
196 H A -0.9411
197 H A -0.4277
198 L A 0.0000
199 T A 0.0000
200 V A 0.0000
201 I A 0.3037
202 L A 0.0000
203 G A 0.0000
204 R A 0.0000
205 T A 0.0000
206 Y A 0.2535
207 R A 0.0785
208 V A 1.9629
209 V A 1.5841
210 P A 0.1412
211 G A -0.8855
212 E A -2.1962
213 E A -2.3087
214 E A -1.1711
215 Q A -1.0272
216 K A -1.7535
217 F A 0.0000
218 E A -0.3638
219 V A 0.0000
220 E A -0.9764
221 K A -1.6473
222 Y A 0.7193
223 I A 0.7897
224 V A 0.7319
225 H A -0.2963
226 K A -1.7517
227 E A -0.3678
228 F A 0.5898
229 D A -0.4597
230 D A -1.9063
231 D A -0.6906
232 T A -0.0928
233 Y A 0.0000
234 D A 0.0000
235 N A -0.1881
236 D A 0.0000
237 I A 0.1930
238 A A 0.0000
239 L A 0.0000
240 L A 0.0000
241 Q A -0.4738
242 L A -0.2290
243 K A -1.6690
244 S A -0.5641
245 D A -1.1049
246 S A 0.0000
247 S A -0.4775
248 R A -2.0143
249 C A 0.0000
250 A A -0.2023
251 Q A -1.8069
252 E A -1.8933
253 S A -0.3686
254 S A -0.3085
255 V A 0.2624
256 V A 0.0000
257 R A -0.9575
258 T A -0.2053
259 V A 0.0000
260 C A 0.4255
261 L A 0.0000
262 P A -0.0860
263 P A -0.0441
264 A A -0.1303
265 D A -0.6217
266 L A -0.0388
267 Q A -0.8073
268 L A 0.9081
269 P A -0.3617
270 D A -1.8296
271 W A 0.0000
272 T A -0.0709
273 E A 0.0000
274 C A 0.0000
275 E A 0.0000
276 L A 0.0000
277 S A -0.0221
278 G A 0.0000
279 Y A 0.0000
280 G A -0.1201
281 K A 0.0000
282 H A 0.0000
283 E A -1.6328
284 A A -0.0221
285 L A 1.3274
286 S A 0.1810
287 P A 0.1151
288 F A 1.9857
289 Y A 0.8735
290 S A -0.0329
291 E A -0.4788
292 R A -1.4640
293 L A 0.0000
294 K A -0.7348
295 E A 0.0000
296 A A -0.0317
297 H A -0.2263
298 V A 0.0000
299 R A -1.8147
300 L A -0.1776
301 Y A 0.0000
302 P A -0.1703
303 S A -0.1569
304 S A -0.3891
305 R A -0.9679
306 C A 0.0000
307 T A -0.1508
308 S A -0.3274
309 Q A -0.6237
310 H A 0.0000
311 L A 1.3233
312 L A 0.0000
313 N A -0.5714
314 R A -1.7091
315 T A -0.3791
316 V A 0.3237
317 T A -0.0285
318 D A -0.2568
319 N A -0.2467
320 M A 0.0000
321 L A 0.2008
322 C A 0.0000
323 A A 0.0000
324 G A 0.0000
325 D A -0.3306
326 T A -0.3461
327 R A -1.9351
328 S A -0.7260
329 G A -0.6500
330 G A -0.5651
331 P A -0.5207
332 Q A -1.2318
333 A A -0.3769
334 N A -0.7828
335 L A 0.7918
336 H A 0.0000
337 D A -0.3672
338 A A 0.0000
339 C A -0.0191
340 Q A -0.7757
341 G A -0.2267
342 D A 0.0000
343 S A 0.0000
344 G A 0.0000
345 G A 0.0000
346 P A 0.0000
347 L A 0.0000
348 V A 0.0000
349 C A 0.0000
350 L A 0.0000
351 N A -0.7119
352 D A -1.8556
353 G A -0.8235
354 R A -1.8957
355 M A 0.0000
356 T A 0.0000
357 L A 0.0000
358 V A 0.0000
359 G A 0.0000
360 I A 0.0000
361 I A 0.0000
362 S A -0.0246
363 W A 0.0896
364 G A 0.0043
365 L A 0.3838
366 G A 0.0000
367 C A 0.6366
368 G A -0.5560
369 Q A -1.6082
370 K A -1.9158
371 D A 0.0000
372 V A 0.8683
373 P A 0.0000
374 G A 0.0000
375 V A 0.0000
376 Y A 0.0000
377 T A 0.0000
378 K A 0.0000
379 V A 0.1829
380 T A 0.0000
381 N A 0.0000
382 Y A 0.0000
383 L A 0.4645
384 D A 0.0000
385 W A 0.0000
386 I A 0.0000
387 R A -0.9030
388 D A -0.4689
389 N A -0.5251
390 M A 0.4651
391 R A -0.8830
392 P A -0.4349

Above is the comparison between the input structure and the most aggregation prone model (predicted in the flexibility simulations, download both models in the PDB file format , download table with rmsd values ). The picture presents the most aggregation prone model (in blue) superimposed on the input structure (in red). The plot shows rmsd profile (distances between residues of the superimposed structures).

Dynamic mode uses CABS-flex simulations of protein structure fluctuations. The structure fluctuations may have impact on the size and extent of aggregation "hot-spots" on the protein surface. The dynamic mode uses the following pipeline: (1) based on the input structure, CABS-flex predicts a set of different models reflecting protein dynamics in solution; (2) for each of these models A3D score is calculated; (3) finally, the most aggregation prone model (the model with the highest A3D score, -0.2483 in this case) is selected and presented in A3D results.


 

Laboratory of Theory of Biopolymers 2015