Project name: I141H [mutate: IA141H]

Status: done

submitted: 2017-05-19 14:57:08, status changed: 2017-05-19 17:52:00
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Chain sequence(s) A: MRSGSHHHHHHRSDITSLYKKAGSAAAPFTMENLYFQSYQGNSDCYFGNGSAYRGTHSLTESGASCLPWNSMILIGKVYTAQNPSAQALGLGKHNYCRNPDGDAKPWCHVLKNRRLTWEYCDVPSCSTCGLRQYSQPQFRIKGGLFADIASHPWQAAIFAKHRRSPGERFLCGGILISSCWILSAAHCFQERFPPHHLTVILGRTYRVVPGEEEQKFEVEKYIVHKEFDDDTYDNDIALLQLKSDSSRCAQESSVVRTVCLPPADLQLPDWTECELSGYGKHEALSPFYSERLKEAHVRLYPSSRCTSQHLLNRTVTDNMLCAGDTRSGGPQANLHDACQGDSGGPLVCLNDGRMTLVGIISWGLGCGQKDVPGVYTKVTNYLDWIRDNMRP
Distance of aggregation 5 Å
Dynamic mode Yes
Mutated residues IA141H
Energy difference between WD and mutated (by FoldX) 0.741211 kcal/mol
Show buried residues

Minimal score value
-2.325
Maximal score value
2.1611
Average score
-0.2645
Total score value
-103.692

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 0.2025
2 R A -1.7804
3 S A -0.5441
4 G A 0.0000
5 S A -0.2361
6 H A -0.3399
7 H A -1.1274
8 H A -1.0107
9 H A -1.2988
10 H A -1.3653
11 H A -1.5055
12 R A -2.0254
13 S A -0.6105
14 D A -1.3109
15 I A -0.0168
16 T A -0.0655
17 S A -0.1835
18 L A 0.1907
19 Y A 0.0000
20 K A -1.7912
21 K A -0.8007
22 A A -0.1122
23 G A -0.4614
24 S A -0.1185
25 A A 0.0000
26 A A 0.2602
27 A A 0.0498
28 P A 0.0000
29 F A 1.7268
30 T A 0.3036
31 M A 0.8922
32 E A -1.5169
33 N A -1.4547
34 L A 0.1885
35 Y A 1.0802
36 F A 0.1485
37 Q A -1.1879
38 S A -0.2822
39 Y A 0.2938
40 Q A -0.3696
41 G A -0.4748
42 N A -1.3104
43 S A -0.6574
44 D A -1.8084
45 C A -0.0029
46 Y A 1.6874
47 F A 2.1611
48 G A 0.1979
49 N A -0.3787
50 G A -0.5313
51 S A -0.0819
52 A A 0.2353
53 Y A 1.1638
54 R A -0.4619
55 G A 0.0000
56 T A -0.1502
57 H A -0.1731
58 S A 0.0830
59 L A 1.4777
60 T A 0.0000
61 E A -1.3341
62 S A -0.3608
63 G A -0.4762
64 A A -0.1023
65 S A -0.2098
66 C A 0.0000
67 L A 0.1559
68 P A -0.0485
69 W A 0.0000
70 N A -0.8598
71 S A -0.0701
72 M A 0.0000
73 I A 0.7651
74 L A 1.5357
75 I A 0.0000
76 G A -0.3982
77 K A -1.4961
78 V A 0.8645
79 Y A 0.5266
80 T A -0.1673
81 A A -0.2241
82 Q A -1.4032
83 N A -1.2769
84 P A -0.3866
85 S A -0.0499
86 A A -0.0284
87 Q A -0.1258
88 A A -0.0163
89 L A 0.0000
90 G A -0.1449
91 L A 1.4167
92 G A -0.1649
93 K A -1.9154
94 H A -1.3382
95 N A -0.3129
96 Y A 0.1760
97 C A 0.0000
98 R A 0.0000
99 N A -0.2003
100 P A 0.0000
101 D A -0.4638
102 G A -0.2895
103 D A -0.4844
104 A A -0.0680
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 0.0000
111 L A -0.0320
112 K A -1.8926
113 N A -1.8979
114 R A -2.3250
115 R A -2.0669
116 L A -0.0852
117 T A 0.0520
118 W A 0.1476
119 E A 0.0000
120 Y A 0.0000
121 C A 0.0000
122 D A -1.4770
123 V A -0.0555
124 P A -0.1371
125 S A -0.1065
126 C A 0.0000
127 S A 0.0000
128 T A 0.0000
129 C A 0.0000
130 G A -0.3139
131 L A 0.0000
132 R A -1.4468
133 Q A -1.4431
134 Y A 0.0000
135 S A -0.2568
136 Q A -1.2552
137 P A -0.6717
138 Q A -0.6444
139 F A 1.4449
140 R A -1.6736
141 H A -1.3714 mutated: IA141H
142 K A -0.4773
143 G A -0.4473
144 G A -0.2653
145 L A 1.4898
146 F A 0.9683
147 A A 0.0744
148 D A -0.4458
149 I A 0.0000
150 A A 0.0349
151 S A -0.1031
152 H A 0.0000
153 P A -0.0306
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 0.2335
160 A A 0.0000
161 K A -0.4372
162 H A -1.3798
163 R A -2.0283
164 R A 0.0000
165 S A -0.4811
166 P A -0.3822
167 G A -0.8291
168 E A -1.9969
169 R A -0.6837
170 F A 0.1787
171 L A 0.1975
172 C A 0.0000
173 G A 0.0000
174 G A 0.0000
175 I A 0.0000
176 L A 0.0000
177 I A 0.0000
178 S A -0.1301
179 S A -0.1126
180 C A 0.0000
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 -0.0171
187 H A -0.0366
188 C A 0.0000
189 F A 0.4377
190 Q A -1.1881
191 E A -1.1014
192 R A -1.8741
193 F A 0.0912
194 P A -0.2250
195 P A -0.5076
196 H A -1.0849
197 H A -0.3859
198 L A 0.1205
199 T A -0.2319
200 V A 0.0000
201 I A 0.0000
202 L A 0.0000
203 G A -0.2285
204 R A -0.2175
205 T A 0.0000
206 Y A 0.1676
207 R A -1.3664
208 V A 1.5880
209 V A 1.6395
210 P A 0.0023
211 G A -0.4425
212 E A -1.9689
213 E A -1.2350
214 E A -1.0387
215 Q A -0.6067
216 K A -1.2384
217 F A 0.0000
218 E A -1.7285
219 V A 0.0000
220 E A -1.4723
221 K A -1.8531
222 Y A 0.2799
223 I A 1.1928
224 V A 1.9138
225 H A 0.0852
226 K A -0.7842
227 E A 0.0000
228 F A 0.3542
229 D A -1.2147
230 D A -2.2206
231 D A -1.6671
232 T A -0.2272
233 Y A 0.1780
234 D A 0.0000
235 N A -0.2281
236 D A 0.0000
237 I A 0.0000
238 A A 0.0000
239 L A 0.0000
240 L A 0.0000
241 Q A -0.2017
242 L A 0.0000
243 K A -1.7189
244 S A -0.7608
245 D A -1.8095
246 S A 0.0000
247 S A -0.4484
248 R A -1.8407
249 C A -0.1821
250 A A 0.0000
251 Q A -1.5291
252 E A -2.0754
253 S A -0.5754
254 S A -0.1404
255 V A 0.5802
256 V A 0.0000
257 R A 0.0000
258 T A -0.0082
259 V A 0.0000
260 C A 0.6454
261 L A 0.2808
262 P A -0.0450
263 P A -0.1530
264 A A -0.3247
265 D A -1.6097
266 L A 0.3696
267 Q A -0.0367
268 L A 0.6356
269 P A -0.4493
270 D A -1.8029
271 W A -0.2154
272 T A -0.0089
273 E A 0.0000
274 C A 0.0000
275 E A -0.1969
276 L A 0.1148
277 S A 0.0000
278 G A 0.0000
279 Y A 0.0000
280 G A -0.0507
281 K A 0.0000
282 H A -0.2506
283 E A -0.5499
284 A A 0.2117
285 L A 1.5037
286 S A 0.0775
287 P A 0.1018
288 F A 0.2515
289 Y A 0.3009
290 S A -0.0656
291 E A -0.5668
292 R A -1.2833
293 L A 0.0000
294 K A 0.0000
295 E A 0.0000
296 A A 0.0000
297 H A 0.0000
298 V A 0.0000
299 R A -1.8441
300 L A 0.0000
301 Y A 0.0000
302 P A -0.2976
303 S A -0.3053
304 S A -0.4391
305 R A -1.0040
306 C A 0.0000
307 T A -0.0804
308 S A -0.4576
309 Q A -1.2162
310 H A 0.0000
311 L A 0.0000
312 L A 0.7543
313 N A -1.2076
314 R A -0.5703
315 T A -0.0132
316 V A 0.0000
317 T A -0.0670
318 D A -0.2665
319 N A -0.1806
320 M A 0.3839
321 L A 0.2458
322 C A 0.0000
323 A A 0.0063
324 G A 0.0000
325 D A -0.3196
326 T A 0.0000
327 R A -0.8330
328 S A -0.2019
329 G A -0.2284
330 G A -0.5351
331 P A -0.6540
332 Q A -1.2904
333 A A -0.2513
334 N A -0.4576
335 L A 1.4200
336 H A -0.0496
337 D A -0.3336
338 A A -0.0247
339 C A 0.0426
340 Q A -0.3119
341 G A 0.0000
342 D A -0.1767
343 S A -0.0591
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 0.1831
351 N A -0.3559
352 D A -1.8340
353 G A -0.6903
354 R A -1.1504
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 -0.0092
363 W A 0.0837
364 G A -0.0950
365 L A 0.4204
366 G A -0.0366
367 C A -0.3340
368 G A -0.6536
369 Q A -1.4418
370 K A -1.0589
371 D A -0.3757
372 V A 0.0000
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 -0.2999
379 V A 0.0000
380 T A 0.0000
381 N A -0.1686
382 Y A 0.0000
383 L A 1.3258
384 D A 0.0497
385 W A 0.0000
386 I A 0.0000
387 R A -0.6650
388 D A -1.3514
389 N A -1.0695
390 M A -0.0100
391 R A -1.8686
392 P A -0.5543

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, -0.2645 in this case) is selected and presented in A3D results.


 

Laboratory of Theory of Biopolymers 2015