Project name: I141P [mutate: IA141P]

Status: done

submitted: 2017-05-19 14:57:39, status changed: 2017-05-19 17:52:54
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Chain sequence(s) A: MRSGSHHHHHHRSDITSLYKKAGSAAAPFTMENLYFQSYQGNSDCYFGNGSAYRGTHSLTESGASCLPWNSMILIGKVYTAQNPSAQALGLGKHNYCRNPDGDAKPWCHVLKNRRLTWEYCDVPSCSTCGLRQYSQPQFRIKGGLFADIASHPWQAAIFAKHRRSPGERFLCGGILISSCWILSAAHCFQERFPPHHLTVILGRTYRVVPGEEEQKFEVEKYIVHKEFDDDTYDNDIALLQLKSDSSRCAQESSVVRTVCLPPADLQLPDWTECELSGYGKHEALSPFYSERLKEAHVRLYPSSRCTSQHLLNRTVTDNMLCAGDTRSGGPQANLHDACQGDSGGPLVCLNDGRMTLVGIISWGLGCGQKDVPGVYTKVTNYLDWIRDNMRP
Distance of aggregation 5 Å
Dynamic mode Yes
Mutated residues IA141P
Energy difference between WD and mutated (by FoldX) -0.819111 kcal/mol
Show buried residues

Minimal score value
-2.417
Maximal score value
2.2416
Average score
-0.2442
Total score value
-95.7454

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 0.9407
2 R A -0.4116
3 S A -0.1707
4 G A 0.0000
5 S A -0.2314
6 H A -0.3286
7 H A -1.0431
8 H A -0.3918
9 H A -0.6251
10 H A -1.2026
11 H A -1.5086
12 R A -2.0573
13 S A -0.4411
14 D A -0.3343
15 I A 0.1648
16 T A -0.0325
17 S A -0.0482
18 L A 0.0000
19 Y A 0.3968
20 K A 0.0000
21 K A -0.7894
22 A A 0.0000
23 G A -0.4709
24 S A -0.1161
25 A A 0.0000
26 A A 0.1985
27 A A 0.1628
28 P A 0.0000
29 F A 1.2183
30 T A 0.1560
31 M A 0.6923
32 E A -1.7005
33 N A -1.3982
34 L A 1.0590
35 Y A 1.6591
36 F A 0.7740
37 Q A -1.0660
38 S A 0.0000
39 Y A 0.6544
40 Q A 0.0000
41 G A 0.0000
42 N A -0.6938
43 S A -0.4825
44 D A -1.4853
45 C A -0.1915
46 Y A 0.7514
47 F A 1.9869
48 G A 0.1398
49 N A -0.4953
50 G A 0.0000
51 S A 0.0000
52 A A 0.0000
53 Y A 0.0064
54 R A -0.9621
55 G A 0.0000
56 T A -0.1541
57 H A -0.7714
58 S A 0.0078
59 L A 1.4987
60 T A 0.1909
61 E A -0.3123
62 S A -0.3461
63 G A -0.4947
64 A A -0.0655
65 S A 0.0113
66 C A 0.1042
67 L A 0.3002
68 P A -0.2165
69 W A 0.0000
70 N A -0.6628
71 S A -0.1430
72 M A 1.3791
73 I A 2.2416
74 L A 0.6534
75 I A 0.0000
76 G A -0.2240
77 K A -1.6989
78 V A 0.0000
79 Y A 0.0266
80 T A -0.0222
81 A A 0.0089
82 Q A 0.0000
83 N A -0.1636
84 P A -0.2378
85 S A -0.2013
86 A A -0.1355
87 Q A 0.0000
88 A A 0.0092
89 L A 0.0000
90 G A -0.0347
91 L A 0.1667
92 G A -0.7340
93 K A -1.9993
94 H A -1.3465
95 N A -0.5404
96 Y A 0.1749
97 C A 0.0000
98 R A 0.0000
99 N A 0.0000
100 P A 0.0000
101 D A 0.0000
102 G A 0.0000
103 D A -0.6479
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 0.6346
111 L A 0.1769
112 K A -2.0836
113 N A -1.9134
114 R A -2.4170
115 R A -2.2700
116 L A 0.3024
117 T A 0.2318
118 W A 0.4676
119 E A -0.2451
120 Y A 0.0000
121 C A 0.0332
122 D A -0.1437
123 V A 0.1392
124 P A -0.2132
125 S A -0.0714
126 C A 0.0000
127 S A 0.0000
128 T A -0.0626
129 C A 0.0000
130 G A -0.4326
131 L A -0.2641
132 R A -2.0414
133 Q A -1.5293
134 Y A -0.1082
135 S A -0.2449
136 Q A -1.2205
137 P A -0.5138
138 Q A -1.0425
139 F A 0.3346
140 R A -1.7188
141 P A -0.8727 mutated: IA141P
142 K A -1.8108
143 G A -0.6931
144 G A 0.0894
145 L A 1.6318
146 F A 2.1925
147 A A 0.0000
148 D A -0.4270
149 I A 0.0000
150 A A 0.0143
151 S A -0.1656
152 H A -0.1975
153 P A 0.0000
154 W A 0.0982
155 Q A -0.0950
156 A A 0.0000
157 A A 0.0068
158 I A 0.0000
159 F A 0.0000
160 A A 0.0000
161 K A -1.5395
162 H A -1.0686
163 R A -0.7804
164 R A -0.9351
165 S A -0.3682
166 P A -0.3843
167 G A -0.6113
168 E A -0.9322
169 R A -1.0318
170 F A 0.1377
171 L A 0.0000
172 C A 0.0000
173 G A -0.0565
174 G A 0.0000
175 I A 0.0000
176 L A 0.0000
177 I A 0.0000
178 S A -0.0184
179 S A -0.0126
180 C A 0.2011
181 W A 0.2417
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 -0.4113
188 C A 0.0000
189 F A 0.0521
190 Q A -1.4364
191 E A -2.3111
192 R A -2.2447
193 F A -0.1233
194 P A -0.1942
195 P A 0.0000
196 H A -1.0746
197 H A -0.6559
198 L A 0.0000
199 T A -0.0982
200 V A 0.0000
201 I A 0.0000
202 L A 0.2115
203 G A 0.0000
204 R A -0.8441
205 T A 0.0000
206 Y A 0.2623
207 R A -0.8917
208 V A 1.8346
209 V A 2.0887
210 P A 0.2167
211 G A -0.8482
212 E A -2.0122
213 E A -1.0599
214 E A -0.5328
215 Q A -0.5979
216 K A -1.7394
217 F A 0.0000
218 E A -0.7602
219 V A 0.0000
220 E A -0.9021
221 K A -1.5520
222 Y A 1.0862
223 I A 1.0299
224 V A 1.3532
225 H A -0.2166
226 K A -1.7629
227 E A -0.2870
228 F A 1.3732
229 D A -1.1549
230 D A -2.3163
231 D A -2.3652
232 T A -0.5704
233 Y A 0.5172
234 D A 0.0000
235 N A -0.2101
236 D A -0.2586
237 I A 0.0000
238 A A 0.0000
239 L A 0.0000
240 L A 0.0000
241 Q A -0.1971
242 L A -0.0394
243 K A -1.2701
244 S A -0.6801
245 D A -1.8113
246 S A 0.0000
247 S A -0.4391
248 R A -1.8299
249 C A -0.1572
250 A A 0.0000
251 Q A -0.9442
252 E A -1.9397
253 S A -0.4774
254 S A -0.1355
255 V A 0.3992
256 V A 1.0912
257 R A 0.0000
258 T A -0.0543
259 V A 0.0000
260 C A 0.2579
261 L A 0.0000
262 P A -0.1340
263 P A -0.0514
264 A A -0.0618
265 D A -0.4477
266 L A 0.0175
267 Q A -0.2802
268 L A -0.1413
269 P A -0.5553
270 D A -1.7443
271 W A 0.1242
272 T A -0.0671
273 E A -0.6691
274 C A 0.0000
275 E A 0.0000
276 L A 0.0000
277 S A -0.0325
278 G A 0.0000
279 Y A 0.1486
280 G A -0.0852
281 K A 0.0000
282 H A -0.4230
283 E A -1.8273
284 A A -0.0275
285 L A 1.5202
286 S A 0.0151
287 P A -0.0752
288 F A 1.2711
289 Y A 1.5060
290 S A -0.1388
291 E A -1.9243
292 R A -0.8585
293 L A 0.0000
294 K A 0.0000
295 E A -0.2372
296 A A 0.0000
297 H A -0.1747
298 V A 0.0000
299 R A -0.9920
300 L A 0.0000
301 Y A 0.2076
302 P A -0.1470
303 S A -0.1416
304 S A -0.5914
305 R A -1.9012
306 C A 0.0000
307 T A -0.2625
308 S A -0.5252
309 Q A -1.2022
310 H A -0.4757
311 L A 0.0000
312 L A 0.3410
313 N A -0.8755
314 R A -2.2112
315 T A -0.2869
316 V A 0.0000
317 T A -0.3173
318 D A -1.4220
319 N A -0.4081
320 M A 0.0897
321 L A 0.0000
322 C A 0.0000
323 A A 0.0000
324 G A 0.0000
325 D A -0.2921
326 T A 0.0000
327 R A -0.8285
328 S A -0.4091
329 G A -0.4367
330 G A -0.5691
331 P A -0.5414
332 Q A -1.2311
333 A A -0.2860
334 N A -0.1864
335 L A 1.4408
336 H A -0.1581
337 D A -1.8069
338 A A -0.1819
339 C A 0.6419
340 Q A -0.3467
341 G A 0.0000
342 D A -0.1798
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 -0.5649
352 D A -1.9203
353 G A -1.1193
354 R A -1.9241
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 0.1925
362 S A 0.0400
363 W A 0.0730
364 G A -0.4351
365 L A 0.0000
366 G A 0.0483
367 C A 0.5117
368 G A -0.5769
369 Q A -1.6241
370 K A -2.0093
371 D A -0.6251
372 V A 0.3100
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 0.0000
380 T A 0.0000
381 N A 0.0000
382 Y A 0.1946
383 L A 0.3334
384 D A 0.0000
385 W A 0.0572
386 I A 0.0000
387 R A -0.3705
388 D A -0.6968
389 N A -0.3360
390 M A 0.7758
391 R A -0.5159
392 P A -0.3845

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, -0.2442 in this case) is selected and presented in A3D results.


 

Laboratory of Theory of Biopolymers 2015