Project name: I141R [mutate: IA141R]

Status: done

submitted: 2017-05-19 14:58:19, status changed: 2017-05-19 17:52:17
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Chain sequence(s) A: MRSGSHHHHHHRSDITSLYKKAGSAAAPFTMENLYFQSYQGNSDCYFGNGSAYRGTHSLTESGASCLPWNSMILIGKVYTAQNPSAQALGLGKHNYCRNPDGDAKPWCHVLKNRRLTWEYCDVPSCSTCGLRQYSQPQFRIKGGLFADIASHPWQAAIFAKHRRSPGERFLCGGILISSCWILSAAHCFQERFPPHHLTVILGRTYRVVPGEEEQKFEVEKYIVHKEFDDDTYDNDIALLQLKSDSSRCAQESSVVRTVCLPPADLQLPDWTECELSGYGKHEALSPFYSERLKEAHVRLYPSSRCTSQHLLNRTVTDNMLCAGDTRSGGPQANLHDACQGDSGGPLVCLNDGRMTLVGIISWGLGCGQKDVPGVYTKVTNYLDWIRDNMRP
Distance of aggregation 5 Å
Dynamic mode Yes
Mutated residues IA141R
Energy difference between WD and mutated (by FoldX) 0.472635 kcal/mol
Show buried residues

Minimal score value
-2.5307
Maximal score value
2.2845
Average score
-0.2795
Total score value
-109.5835

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 0.7050
2 R A -1.6845
3 S A -0.6133
4 G A -0.3965
5 S A -0.3010
6 H A -0.4680
7 H A -1.1560
8 H A -0.9663
9 H A -0.6170
10 H A -1.2094
11 H A -1.5405
12 R A -2.0694
13 S A -0.5840
14 D A -0.1787
15 I A 0.2464
16 T A -0.0371
17 S A 0.1473
18 L A 1.7186
19 Y A 1.3231
20 K A -0.3499
21 K A -1.4585
22 A A -0.2850
23 G A -0.4603
24 S A -0.1156
25 A A 0.0105
26 A A 0.2576
27 A A 0.0315
28 P A 0.0000
29 F A 2.0152
30 T A 0.5271
31 M A 0.5237
32 E A -1.7906
33 N A -1.3960
34 L A 1.1162
35 Y A 1.9292
36 F A 1.9881
37 Q A -0.8727
38 S A -0.3005
39 Y A 0.1264
40 Q A 0.0000
41 G A -0.1882
42 N A -0.6150
43 S A 0.0000
44 D A -1.1085
45 C A -0.0548
46 Y A 0.8493
47 F A 2.0051
48 G A 0.2319
49 N A -0.3451
50 G A 0.0000
51 S A -0.0272
52 A A -0.0617
53 Y A 0.0000
54 R A -1.0908
55 G A -0.4913
56 T A -0.2174
57 H A -0.5098
58 S A 0.1831
59 L A 1.5400
60 T A 0.2267
61 E A -0.3717
62 S A -0.3276
63 G A -0.3738
64 A A -0.0441
65 S A -0.1862
66 C A 0.0788
67 L A 0.1199
68 P A -0.4049
69 W A 0.0000
70 N A -0.7187
71 S A -0.0062
72 M A 1.4110
73 I A 1.3788
74 L A 1.0820
75 I A 2.2845
76 G A 0.0200
77 K A -1.7273
78 V A 0.0000
79 Y A 0.5362
80 T A 0.0736
81 A A -0.1739
82 Q A -1.3389
83 N A -0.9729
84 P A 0.0000
85 S A -0.2195
86 A A 0.0711
87 Q A -0.1647
88 A A 0.0317
89 L A 0.2224
90 G A 0.0734
91 L A 0.9511
92 G A -0.5491
93 K A -1.6909
94 H A -0.5330
95 N A -0.4045
96 Y A 0.0000
97 C A 0.0000
98 R A 0.0000
99 N A 0.0000
100 P A 0.0000
101 D A -0.9033
102 G A -0.6443
103 D A -0.3924
104 A A 0.0000
105 K A 0.0000
106 P A 0.0000
107 W A 0.0000
108 C A 0.0000
109 H A 0.0000
110 V A 0.3872
111 L A 0.3659
112 K A -1.7352
113 N A -1.7160
114 R A -2.2885
115 R A -2.1547
116 L A 0.0870
117 T A 0.0749
118 W A 0.1574
119 E A 0.0000
120 Y A 0.0000
121 C A 0.0000
122 D A -1.7894
123 V A 0.0000
124 P A -0.1525
125 S A -0.0435
126 C A 0.0000
127 S A 0.0000
128 T A 0.0000
129 C A 0.0000
130 G A -0.2049
131 L A -0.2385
132 R A -1.9418
133 Q A -1.0033
134 Y A -0.1482
135 S A -0.2982
136 Q A -1.2201
137 P A -0.5361
138 Q A -1.1671
139 F A -0.3312
140 R A -2.0543
141 R A -2.0291 mutated: IA141R
142 K A -1.9869
143 G A -0.6029
144 G A 0.0155
145 L A 1.0782
146 F A 2.0792
147 A A 0.2788
148 D A -0.2345
149 I A 1.9027
150 A A 0.3420
151 S A -0.2392
152 H A -0.1720
153 P A 0.0000
154 W A 0.0000
155 Q A -0.1965
156 A A 0.0000
157 A A 0.0000
158 I A 0.0000
159 F A 0.0000
160 A A 0.0000
161 K A -1.2998
162 H A -1.4075
163 R A -1.8317
164 R A -1.4978
165 S A -0.3906
166 P A -0.3590
167 G A -0.5620
168 E A -0.5791
169 R A -1.0358
170 F A 0.1303
171 L A 0.0000
172 C A 0.0000
173 G A -0.0457
174 G A 0.0000
175 I A 0.1950
176 L A 0.0000
177 I A 0.0000
178 S A -0.0507
179 S A -0.1110
180 C A 0.0851
181 W A 0.0000
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 -0.2278
188 C A 0.0000
189 F A 0.4953
190 Q A -1.3480
191 E A -2.3362
192 R A -2.0948
193 F A -0.2166
194 P A -0.2339
195 P A -0.3029
196 H A -0.8275
197 H A -0.9663
198 L A 0.0000
199 T A -0.0980
200 V A 0.0000
201 I A 0.0000
202 L A 0.0000
203 G A -0.1107
204 R A -0.3220
205 T A -0.1382
206 Y A -0.2956
207 R A -1.3025
208 V A 1.6062
209 V A 1.1864
210 P A -0.0465
211 G A -0.4528
212 E A -1.9408
213 E A -1.5965
214 E A -1.5370
215 Q A -0.5833
216 K A -1.2274
217 F A 0.0000
218 E A -0.8299
219 V A 0.0000
220 E A -1.2982
221 K A -1.2698
222 Y A 0.2101
223 I A 0.9362
224 V A 1.8395
225 H A 0.0083
226 K A -0.8574
227 E A 0.0000
228 F A -0.1470
229 D A -2.0801
230 D A -2.5307
231 D A -2.2061
232 T A -0.2921
233 Y A 0.0705
234 D A -0.3865
235 N A 0.0000
236 D A -0.1752
237 I A 0.1826
238 A A 0.0000
239 L A 0.0000
240 L A 0.0000
241 Q A -0.1372
242 L A 0.0000
243 K A -1.7320
244 S A -0.5939
245 D A -0.6276
246 S A 0.0000
247 S A -0.3281
248 R A -1.3343
249 C A -0.1852
250 A A 0.0000
251 Q A -1.5178
252 E A -2.0760
253 S A -0.6124
254 S A 0.2898
255 V A 1.7601
256 V A 0.0000
257 R A -1.2673
258 T A 0.0000
259 V A 0.0000
260 C A 0.7316
261 L A 0.0000
262 P A -0.0958
263 P A -0.1052
264 A A -0.3528
265 D A -1.7017
266 L A 0.1523
267 Q A 0.0000
268 L A 0.1840
269 P A -0.5426
270 D A -1.7576
271 W A 0.1350
272 T A 0.0831
273 E A 0.0000
274 C A 0.0000
275 E A 0.0000
276 L A 0.0000
277 S A -0.0250
278 G A 0.0000
279 Y A 0.0000
280 G A -0.0309
281 K A 0.0000
282 H A -0.6537
283 E A -1.8761
284 A A -0.0445
285 L A 1.5117
286 S A 0.0194
287 P A -0.2049
288 F A 0.6141
289 Y A 1.1009
290 S A -0.0841
291 E A -0.9506
292 R A -0.5514
293 L A 0.0013
294 K A -0.4882
295 E A -0.3754
296 A A -0.0934
297 H A -0.1948
298 V A 0.0000
299 R A -1.4817
300 L A 0.0000
301 Y A 0.4009
302 P A -0.0326
303 S A -0.4466
304 S A -0.5908
305 R A -1.9037
306 C A 0.0000
307 T A -0.1368
308 S A -0.4569
309 Q A -1.3704
310 H A -0.9042
311 L A 0.0000
312 L A -0.0598
313 N A -1.5863
314 R A -2.0946
315 T A -0.3790
316 V A 0.1842
317 T A -0.1463
318 D A -0.6542
319 N A -0.2090
320 M A 0.1199
321 L A 0.0000
322 C A 0.0000
323 A A 0.0000
324 G A 0.0000
325 D A -0.4418
326 T A -0.2758
327 R A -0.4837
328 S A -0.3323
329 G A -0.5265
330 G A -0.3263
331 P A -0.5075
332 Q A -1.2357
333 A A -0.2942
334 N A -0.2356
335 L A 1.3037
336 H A -0.5388
337 D A -0.6541
338 A A -0.1582
339 C A -0.0184
340 Q A -0.8510
341 G A -0.1960
342 D A 0.0000
343 S A -0.0272
344 G A 0.0000
345 G A 0.0000
346 P A -0.0269
347 L A 0.0000
348 V A 0.0000
349 C A 0.0000
350 L A 0.1650
351 N A -0.5539
352 D A -1.9005
353 G A -1.0017
354 R A -1.2689
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 -0.0257
363 W A 0.0000
364 G A -0.4361
365 L A 0.0103
366 G A 0.0000
367 C A 0.5776
368 G A -0.5343
369 Q A -1.6234
370 K A -2.0525
371 D A -0.9328
372 V A 0.0000
373 P A -0.0709
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 0.4143
380 T A 0.0000
381 N A -0.1244
382 Y A 0.1420
383 L A 0.0323
384 D A -1.3844
385 W A 0.0319
386 I A 0.0000
387 R A -2.2486
388 D A -1.9281
389 N A -0.8747
390 M A 0.0547
391 R A -1.9437
392 P A -0.6843

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, -0.2795 in this case) is selected and presented in A3D results.


 

Laboratory of Theory of Biopolymers 2015