Project name: f288g [mutate: FA288G, FA288G]

Status: done

submitted: 2017-05-19 14:42:00, status changed: 2017-05-19 17:51:02
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Chain sequence(s) A: MRSGSHHHHHHRSDITSLYKKAGSAAAPFTMENLYFQSYQGNSDCYFGNGSAYRGTHSLTESGASCLPWNSMILIGKVYTAQNPSAQALGLGKHNYCRNPDGDAKPWCHVLKNRRLTWEYCDVPSCSTCGLRQYSQPQFRIKGGLFADIASHPWQAAIFAKHRRSPGERFLCGGILISSCWILSAAHCFQERFPPHHLTVILGRTYRVVPGEEEQKFEVEKYIVHKEFDDDTYDNDIALLQLKSDSSRCAQESSVVRTVCLPPADLQLPDWTECELSGYGKHEALSPFYSERLKEAHVRLYPSSRCTSQHLLNRTVTDNMLCAGDTRSGGPQANLHDACQGDSGGPLVCLNDGRMTLVGIISWGLGCGQKDVPGVYTKVTNYLDWIRDNMRP
Distance of aggregation 5 Å
Dynamic mode Yes
Mutated residues FA288G, FA288G
Energy difference between WD and mutated (by FoldX) -1.49767 kcal/mol
Show buried residues

Minimal score value
-2.4478
Maximal score value
2.2386
Average score
-0.2562
Total score value
-100.4371

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 0.7107
2 R A -1.6881
3 S A -0.6429
4 G A -0.5447
5 S A -0.4280
6 H A -0.9024
7 H A -1.2885
8 H A -1.3362
9 H A -1.4546
10 H A -1.0550
11 H A -0.8430
12 R A -2.0574
13 S A -0.7153
14 D A -0.6517
15 I A 0.3124
16 T A 0.0706
17 S A -0.0172
18 L A 0.3531
19 Y A 0.6187
20 K A -0.9851
21 K A -0.7828
22 A A -0.0856
23 G A -0.1660
24 S A -0.1361
25 A A 0.0000
26 A A 0.0659
27 A A 0.0448
28 P A 0.4804
29 F A 1.8405
30 T A 0.4823
31 M A 0.8937
32 E A -1.5812
33 N A -1.0109
34 L A 1.5267
35 Y A 1.4627
36 F A 1.9146
37 Q A -0.6475
38 S A -0.0204
39 Y A 1.1585
40 Q A -0.5996
41 G A -0.5807
42 N A -0.6616
43 S A -0.3521
44 D A -1.1339
45 C A 0.1429
46 Y A 1.6992
47 F A 2.1712
48 G A 0.1652
49 N A -0.3878
50 G A -0.1258
51 S A 0.0000
52 A A 0.0151
53 Y A 0.0000
54 R A -0.2409
55 G A -0.1970
56 T A -0.2454
57 H A -0.6734
58 S A 0.1510
59 L A 1.5149
60 T A 0.0000
61 E A -0.9773
62 S A -0.4586
63 G A -0.5966
64 A A -0.0603
65 S A -0.0171
66 C A 0.0000
67 L A 0.0000
68 P A -0.2252
69 W A 0.0762
70 N A 0.0000
71 S A -0.0258
72 M A 1.3545
73 I A 2.2293
74 L A 0.6882
75 I A 0.0000
76 G A -0.1628
77 K A -1.6829
78 V A -0.0188
79 Y A 0.3426
80 T A -0.0111
81 A A -0.3427
82 Q A -1.4431
83 N A -1.4979
84 P A 0.0000
85 S A -0.1842
86 A A -0.1233
87 Q A 0.0000
88 A A 0.1409
89 L A 0.2417
90 G A 0.0999
91 L A 0.2557
92 G A -0.7136
93 K A -1.8163
94 H A -0.4981
95 N A -0.5049
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 -0.6229
102 G A -0.6125
103 D A -0.3125
104 A A 0.0046
105 K A 0.0000
106 P A -0.0329
107 W A 0.0000
108 C A 0.0000
109 H A 0.0000
110 V A 0.5544
111 L A 0.3297
112 K A -1.8325
113 N A -1.9254
114 R A -2.4478
115 R A -2.1569
116 L A -0.0177
117 T A 0.0984
118 W A 0.4532
119 E A -0.3008
120 Y A 0.1004
121 C A 0.0000
122 D A -0.4557
123 V A 0.1357
124 P A -0.0271
125 S A 0.0000
126 C A 0.1037
127 S A 0.0000
128 T A -0.0224
129 C A 0.0000
130 G A -0.0529
131 L A -0.2070
132 R A -2.0056
133 Q A 0.0000
134 Y A 1.2965
135 S A -0.1182
136 Q A -1.2244
137 P A -0.6006
138 Q A -0.9937
139 F A 0.4600
140 R A -1.4476
141 I A 0.3573
142 K A -1.5516
143 G A -0.5884
144 G A -0.1981
145 L A 1.8273
146 F A 2.2386
147 A A 0.1122
148 D A -1.3137
149 I A 0.0000
150 A A 0.0303
151 S A -0.1769
152 H A -0.2315
153 P A 0.0000
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 0.2800
160 A A 0.0000
161 K A -1.3912
162 H A -1.5383
163 R A -2.1439
164 R A -1.0173
165 S A -0.2506
166 P A -0.3556
167 G A -0.5131
168 E A 0.0000
169 R A -1.8441
170 F A 0.0000
171 L A 0.2482
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 -0.0566
179 S A -0.0797
180 C A 0.2003
181 W A 0.2481
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 -0.2082
188 C A 0.0000
189 F A 0.2764
190 Q A -0.6862
191 E A -0.8222
192 R A -1.8577
193 F A -0.1813
194 P A -0.1653
195 P A -0.2044
196 H A -0.6864
197 H A -0.4778
198 L A 0.0000
199 T A -0.0212
200 V A 0.0000
201 I A 0.1009
202 L A 0.1866
203 G A -0.1204
204 R A -0.3948
205 T A -0.0074
206 Y A 0.2601
207 R A -1.1935
208 V A 1.7543
209 V A 1.9139
210 P A 0.2031
211 G A -0.8904
212 E A -2.0660
213 E A -1.5569
214 E A -2.0158
215 Q A -0.8900
216 K A -1.7112
217 F A 0.0000
218 E A -1.8199
219 V A 0.0000
220 E A -0.9277
221 K A -0.5681
222 Y A 1.3008
223 I A 1.0237
224 V A 1.4444
225 H A 0.0049
226 K A -0.9942
227 E A -0.3158
228 F A 0.0458
229 D A -1.1735
230 D A -2.3053
231 D A -2.1420
232 T A -0.3796
233 Y A -0.1287
234 D A -0.3277
235 N A 0.0000
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 -0.3909
242 L A 0.0000
243 K A -1.7159
244 S A -0.5199
245 D A -0.7344
246 S A 0.0000
247 S A -0.4202
248 R A -1.8252
249 C A -0.4803
250 A A 0.0000
251 Q A -1.5217
252 E A -2.0362
253 S A -0.4658
254 S A -0.1582
255 V A 0.3010
256 V A 0.0000
257 R A -0.5944
258 T A -0.1516
259 V A 0.0000
260 C A 0.7316
261 L A 0.0000
262 P A -0.1824
263 P A -0.2791
264 A A -0.0862
265 D A -0.1713
266 L A 0.0943
267 Q A -0.7484
268 L A 0.0000
269 P A -0.5063
270 D A -1.7340
271 W A 0.2088
272 T A 0.0384
273 E A -0.2546
274 C A 0.0000
275 E A -0.2052
276 L A 0.0000
277 S A 0.0000
278 G A -0.1433
279 Y A 0.1369
280 G A -0.1419
281 K A 0.0000
282 H A -0.4150
283 E A -1.8355
284 A A -0.2358
285 L A 0.6430
286 S A -0.0221
287 P A -0.2373
288 G A -0.4039 mutated: FA288G
289 Y A 0.3338
290 S A -0.1798
291 E A -0.5723
292 R A -1.3557
293 L A 0.0000
294 K A -0.9244
295 E A -0.3430
296 A A -0.0685
297 H A -0.2312
298 V A 0.0000
299 R A -1.5077
300 L A -0.0444
301 Y A 0.1586
302 P A -0.2599
303 S A -0.2978
304 S A -0.5372
305 R A -1.6124
306 C A 0.0000
307 T A -0.2829
308 S A -0.6196
309 Q A -1.0527
310 H A -0.4404
311 L A 0.0000
312 L A 1.1398
313 N A -1.0419
314 R A -0.5823
315 T A 0.0375
316 V A 0.5778
317 T A -0.2468
318 D A -1.8160
319 N A -0.3893
320 M A 0.1498
321 L A 0.2197
322 C A 0.0000
323 A A 0.0000
324 G A 0.0000
325 D A -1.7756
326 T A -0.4887
327 R A -0.8132
328 S A -0.3209
329 G A -0.5531
330 G A -0.5958
331 P A -0.5682
332 Q A -1.2771
333 A A -0.2331
334 N A -0.2389
335 L A 1.4832
336 H A 0.0000
337 D A -0.6467
338 A A -0.1881
339 C A -0.0735
340 Q A -0.7686
341 G A -0.1989
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 0.1070
350 L A 0.1373
351 N A -0.7759
352 D A -1.4647
353 G A -0.8420
354 R A -2.1114
355 M A 0.0000
356 T A 0.0000
357 L A 0.0000
358 V A 0.1730
359 G A -0.0381
360 I A 0.0000
361 I A 0.0000
362 S A -0.0229
363 W A 0.0000
364 G A -0.1854
365 L A 1.3898
366 G A 0.0521
367 C A 0.2986
368 G A -0.7993
369 Q A -1.6286
370 K A -2.0353
371 D A -0.5707
372 V A 0.0000
373 P A -0.0262
374 G A 0.0000
375 V A 0.0000
376 Y A 0.0000
377 T A 0.0000
378 K A -0.2039
379 V A 0.0000
380 T A -0.0118
381 N A 0.0000
382 Y A 0.2097
383 L A 0.1596
384 D A -0.1713
385 W A 0.3022
386 I A 0.0000
387 R A -0.8734
388 D A -1.0909
389 N A -0.5456
390 M A 0.6022
391 R A -1.6947
392 P A -0.5783

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, -0.2562 in this case) is selected and presented in A3D results.


 

Laboratory of Theory of Biopolymers 2015