Project name: f288r [mutate: FA288R]

Status: done

submitted: 2017-05-19 14:41:25, 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 FA288R
Energy difference between WD and mutated (by FoldX) 0.542627 kcal/mol
Show buried residues

Minimal score value
-2.4872
Maximal score value
2.3432
Average score
-0.2473
Total score value
-96.9442

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 0.7111
2 R A -1.6874
3 S A -0.5766
4 G A -0.2123
5 S A -0.2731
6 H A -0.3932
7 H A -1.2084
8 H A -1.3365
9 H A -1.3341
10 H A -1.1789
11 H A 0.0000
12 R A -1.8826
13 S A -0.5974
14 D A -0.3546
15 I A 0.0000
16 T A -0.0847
17 S A -0.0951
18 L A 0.2093
19 Y A 0.1408
20 K A -0.2853
21 K A -0.4196
22 A A -0.0317
23 G A -0.0835
24 S A 0.0000
25 A A 0.0203
26 A A 0.0532
27 A A 0.0351
28 P A 0.0000
29 F A 2.0336
30 T A 0.5284
31 M A 0.9411
32 E A -1.5376
33 N A -0.2822
34 L A 1.5296
35 Y A 0.8324
36 F A 1.7544
37 Q A -0.8779
38 S A -0.3825
39 Y A 0.0067
40 Q A -1.2335
41 G A -0.8813
42 N A -1.2633
43 S A -0.7096
44 D A -1.8055
45 C A 0.2605
46 Y A 1.7225
47 F A 2.1093
48 G A -0.1570
49 N A -0.4572
50 G A -0.1415
51 S A -0.0576
52 A A 0.0642
53 Y A 0.0341
54 R A -1.7958
55 G A -0.4205
56 T A -0.1979
57 H A -0.6151
58 S A -0.1581
59 L A 0.2534
60 T A 0.0000
61 E A 0.0000
62 S A -0.2432
63 G A -0.1905
64 A A -0.0090
65 S A -0.2024
66 C A 0.0000
67 L A 0.1489
68 P A -0.3885
69 W A 0.0000
70 N A -1.3525
71 S A -0.1189
72 M A 1.4203
73 I A 2.3432
74 L A 1.0999
75 I A 0.0000
76 G A -0.3551
77 K A -0.3820
78 V A 0.1659
79 Y A 0.0294
80 T A -0.1963
81 A A -0.2276
82 Q A -1.4000
83 N A -1.4914
84 P A 0.0000
85 S A -0.1611
86 A A -0.0046
87 Q A 0.0000
88 A A 0.0757
89 L A 0.2667
90 G A 0.0253
91 L A 0.0809
92 G A -0.9260
93 K A -1.9722
94 H A -1.3884
95 N A -0.4267
96 Y A 0.0000
97 C A 0.0000
98 R A 0.0000
99 N A -0.1852
100 P A 0.0000
101 D A -1.1015
102 G A -0.7178
103 D A -0.3709
104 A A -0.0389
105 K A 0.0000
106 P A 0.0000
107 W A 0.1649
108 C A 0.0000
109 H A 0.0983
110 V A 0.8523
111 L A 1.1863
112 K A -1.6679
113 N A -2.1683
114 R A -2.4365
115 R A -2.2366
116 L A 0.2642
117 T A 0.3562
118 W A 0.9600
119 E A -0.0216
120 Y A 0.2664
121 C A 0.0000
122 D A -0.2358
123 V A 0.0000
124 P A -0.2549
125 S A 0.0000
126 C A 0.1463
127 S A 0.0000
128 T A 0.0000
129 C A 0.0000
130 G A -0.1760
131 L A 0.0000
132 R A -2.0465
133 Q A -1.2657
134 Y A 0.0000
135 S A -0.3971
136 Q A 0.0000
137 P A -0.7122
138 Q A -1.3050
139 F A 0.0530
140 R A -1.3635
141 I A 1.3505
142 K A -1.3383
143 G A -0.5290
144 G A -0.3918
145 L A 0.7702
146 F A 2.0349
147 A A 0.0341
148 D A -1.7066
149 I A 0.1782
150 A A 0.1394
151 S A 0.0323
152 H A 0.0000
153 P A 0.0000
154 W A 0.0848
155 Q A -0.2711
156 A A 0.0000
157 A A 0.0393
158 I A 0.0000
159 F A 0.3019
160 A A -0.0545
161 K A -0.8144
162 H A -1.4502
163 R A -2.2518
164 R A -1.5331
165 S A -0.3814
166 P A -0.3423
167 G A -0.8286
168 E A -1.9958
169 R A -0.7917
170 F A 0.2752
171 L A 0.0000
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 -0.0656
179 S A -0.1296
180 C A 0.1363
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 0.0000
188 C A 0.0000
189 F A 0.4756
190 Q A -0.6374
191 E A -1.3571
192 R A -1.4298
193 F A 1.6093
194 P A 0.1585
195 P A -0.2642
196 H A -1.1750
197 H A -1.1307
198 L A -0.0084
199 T A 0.0221
200 V A 0.0000
201 I A 0.2891
202 L A 0.0000
203 G A 0.0000
204 R A -0.2348
205 T A 0.1739
206 Y A 1.1876
207 R A 0.1367
208 V A 1.7942
209 V A 1.0567
210 P A 0.0000
211 G A -0.4367
212 E A -2.1531
213 E A -2.4872
214 E A -2.1971
215 Q A -0.9645
216 K A -1.6972
217 F A 0.0000
218 E A -1.8199
219 V A 0.0000
220 E A -1.6663
221 K A -1.7132
222 Y A 1.1598
223 I A 1.2448
224 V A 0.7092
225 H A -0.1002
226 K A -0.4081
227 E A -0.1868
228 F A 0.6325
229 D A -1.7675
230 D A -1.5520
231 D A -1.3402
232 T A -0.3470
233 Y A 0.1368
234 D A 0.0000
235 N A -0.1731
236 D A 0.0000
237 I A 0.2465
238 A A 0.0000
239 L A 0.0000
240 L A 0.0000
241 Q A -0.1499
242 L A -0.1934
243 K A -1.6711
244 S A -0.4916
245 D A -1.1235
246 S A 0.0000
247 S A -0.4337
248 R A -1.3977
249 C A 0.0000
250 A A 0.0000
251 Q A -1.5088
252 E A -2.0292
253 S A -0.3614
254 S A -0.1638
255 V A 0.2733
256 V A 0.0000
257 R A -0.5821
258 T A -0.1316
259 V A 0.0000
260 C A 0.7316
261 L A 0.0000
262 P A -0.0715
263 P A 0.0000
264 A A -0.1510
265 D A -0.9785
266 L A 0.0546
267 Q A -0.4883
268 L A 0.9723
269 P A -0.3510
270 D A -1.8039
271 W A -0.1533
272 T A -0.0161
273 E A 0.0000
274 C A 0.0000
275 E A 0.0000
276 L A 0.0000
277 S A 0.0000
278 G A -0.1149
279 Y A 0.1485
280 G A 0.0000
281 K A 0.0000
282 H A -0.0930
283 E A -0.3401
284 A A 0.0390
285 L A 0.9130
286 S A -0.0704
287 P A -0.6385
288 R A -1.6621 mutated: FA288R
289 Y A 0.9535
290 S A -0.0449
291 E A -0.7212
292 R A -1.3704
293 L A 0.0257
294 K A -0.7181
295 E A 0.0000
296 A A -0.0357
297 H A -0.2413
298 V A 0.0000
299 R A -1.6387
300 L A -0.0487
301 Y A 0.1204
302 P A -0.2574
303 S A -0.2315
304 S A -0.5692
305 R A -1.8824
306 C A 0.0000
307 T A -0.0524
308 S A -0.4102
309 Q A -1.2304
310 H A -0.5526
311 L A 0.0000
312 L A 0.2217
313 N A -1.1508
314 R A 0.0000
315 T A 0.1219
316 V A 0.2532
317 T A -0.0786
318 D A -0.3488
319 N A 0.0000
320 M A 0.2838
321 L A 0.2690
322 C A 0.0000
323 A A 0.0000
324 G A 0.0000
325 D A -0.2731
326 T A -0.2068
327 R A -0.7176
328 S A -0.4145
329 G A -0.5344
330 G A -0.4927
331 P A -0.4980
332 Q A -1.2582
333 A A -0.2543
334 N A -0.1648
335 L A 1.4470
336 H A 0.0988
337 D A -0.5034
338 A A 0.0000
339 C A 0.0000
340 Q A -0.7656
341 G A 0.0000
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 -0.6773
352 D A -2.0354
353 G A -0.6955
354 R A -0.8289
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 0.0000
363 W A 0.0000
364 G A 0.0351
365 L A 0.5932
366 G A -0.0668
367 C A -0.0519
368 G A -0.6544
369 Q A -1.3409
370 K A -0.7510
371 D A -1.1487
372 V A 0.0000
373 P A -0.0769
374 G A 0.0000
375 V A 0.0000
376 Y A 0.0000
377 T A -0.0452
378 K A -0.3502
379 V A 0.0000
380 T A 0.0000
381 N A -0.1435
382 Y A 0.0000
383 L A 1.0202
384 D A 0.0000
385 W A 0.0000
386 I A 0.1912
387 R A -0.8187
388 D A -1.0204
389 N A -0.1889
390 M A 0.0726
391 R A -1.8602
392 P A -0.5757

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, -0.2473 in this case) is selected and presented in A3D results.


 

Laboratory of Theory of Biopolymers 2015