Project name: f288q [mutate: FA288Q]

Status: done

submitted: 2017-05-19 14:43:25, status changed: 2017-05-19 17:52:21
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Chain sequence(s) A: MRSGSHHHHHHRSDITSLYKKAGSAAAPFTMENLYFQSYQGNSDCYFGNGSAYRGTHSLTESGASCLPWNSMILIGKVYTAQNPSAQALGLGKHNYCRNPDGDAKPWCHVLKNRRLTWEYCDVPSCSTCGLRQYSQPQFRIKGGLFADIASHPWQAAIFAKHRRSPGERFLCGGILISSCWILSAAHCFQERFPPHHLTVILGRTYRVVPGEEEQKFEVEKYIVHKEFDDDTYDNDIALLQLKSDSSRCAQESSVVRTVCLPPADLQLPDWTECELSGYGKHEALSPFYSERLKEAHVRLYPSSRCTSQHLLNRTVTDNMLCAGDTRSGGPQANLHDACQGDSGGPLVCLNDGRMTLVGIISWGLGCGQKDVPGVYTKVTNYLDWIRDNMRP
Distance of aggregation 5 Å
Dynamic mode Yes
Mutated residues FA288Q
Energy difference between WD and mutated (by FoldX) 0.634851 kcal/mol
Show buried residues

Minimal score value
-2.3172
Maximal score value
2.2638
Average score
-0.2743
Total score value
-107.5322

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 0.6722
2 R A -1.7069
3 S A -0.6414
4 G A -0.5161
5 S A -0.2170
6 H A -0.4913
7 H A -0.7518
8 H A -1.2743
9 H A -1.3720
10 H A -1.1812
11 H A 0.0000
12 R A -1.0187
13 S A -0.4549
14 D A -0.3804
15 I A 0.0000
16 T A -0.1380
17 S A -0.1252
18 L A 0.6180
19 Y A 0.4110
20 K A -0.9943
21 K A -0.7181
22 A A -0.1282
23 G A -0.4559
24 S A 0.0000
25 A A 0.0194
26 A A 0.2663
27 A A 0.0604
28 P A 0.0000
29 F A 1.7076
30 T A 0.2827
31 M A 0.6896
32 E A -1.5536
33 N A -1.1855
34 L A 0.2475
35 Y A 1.3464
36 F A 0.0000
37 Q A -1.2354
38 S A -0.3939
39 Y A 0.0685
40 Q A -0.1989
41 G A -0.1315
42 N A -0.3249
43 S A -0.1311
44 D A -0.9213
45 C A 0.1875
46 Y A 1.7163
47 F A 2.1959
48 G A 0.0000
49 N A -1.2853
50 G A -0.4188
51 S A -0.0601
52 A A -0.0074
53 Y A -0.0384
54 R A -0.8751
55 G A -0.2299
56 T A -0.2996
57 H A -1.0190
58 S A -0.0088
59 L A 1.5203
60 T A 0.0000
61 E A -0.3195
62 S A -0.1832
63 G A -0.5031
64 A A -0.1160
65 S A -0.1963
66 C A 0.0813
67 L A 0.1512
68 P A -0.2212
69 W A 0.1920
70 N A -1.1917
71 S A -0.0644
72 M A 1.4313
73 I A 2.2638
74 L A 0.7885
75 I A 0.0000
76 G A -0.2847
77 K A -1.6759
78 V A 0.0697
79 Y A 0.2635
80 T A -0.1505
81 A A -0.1680
82 Q A -1.2556
83 N A -0.5543
84 P A -0.1303
85 S A -0.0934
86 A A -0.0347
87 Q A -0.2080
88 A A 0.0164
89 L A 0.2695
90 G A 0.1021
91 L A 0.5224
92 G A -0.3688
93 K A -1.7993
94 H A -0.8521
95 N A -0.9063
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 -0.6080
102 G A -0.6105
103 D A -0.4278
104 A A -0.0531
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 1.2500
112 K A -1.5393
113 N A -1.4652
114 R A -2.3172
115 R A -2.2023
116 L A -0.0012
117 T A 0.0878
118 W A 0.1104
119 E A -0.2310
120 Y A 0.0844
121 C A 0.0000
122 D A -0.5727
123 V A 0.0833
124 P A -0.2269
125 S A -0.1454
126 C A 0.0614
127 S A -0.0062
128 T A 0.0000
129 C A 0.0000
130 G A -0.0987
131 L A -0.2287
132 R A -1.9442
133 Q A -0.9766
134 Y A 0.1321
135 S A -0.3468
136 Q A -1.2795
137 P A -0.5548
138 Q A -0.1148
139 F A 1.5119
140 R A -1.1160
141 I A 1.6772
142 K A 0.0000
143 G A -0.5589
144 G A -0.4607
145 L A 0.7484
146 F A 2.0365
147 A A 0.0424
148 D A -1.7423
149 I A -0.1246
150 A A 0.0842
151 S A -0.0863
152 H A -0.2275
153 P A 0.0000
154 W A 0.0000
155 Q A -0.1734
156 A A 0.0000
157 A A 0.0065
158 I A 0.0000
159 F A 0.0000
160 A A 0.0000
161 K A -0.6536
162 H A -1.3922
163 R A -2.0504
164 R A -1.1516
165 S A -0.3566
166 P A -0.3667
167 G A -0.6441
168 E A -1.1781
169 R A -1.9438
170 F A -0.1007
171 L A 0.2251
172 C A 0.0000
173 G A -0.0692
174 G A -0.0554
175 I A 0.0000
176 L A 0.0000
177 I A 0.0000
178 S A -0.0843
179 S A -0.1377
180 C A 0.4685
181 W A 0.2058
182 I A 0.0000
183 L A 0.0000
184 S A 0.0000
185 A A 0.0059
186 A A 0.0000
187 H A -0.2326
188 C A 0.0000
189 F A 0.9263
190 Q A -1.2546
191 E A -1.9893
192 R A -1.2083
193 F A 0.0000
194 P A -0.0820
195 P A -0.4256
196 H A -1.2024
197 H A -1.1951
198 L A 0.0075
199 T A -0.1075
200 V A 0.0000
201 I A 0.0000
202 L A 0.0000
203 G A -0.1001
204 R A -0.2334
205 T A 0.1094
206 Y A 0.6688
207 R A -0.4491
208 V A 1.6898
209 V A 0.8465
210 P A -0.1161
211 G A -0.6329
212 E A -1.9546
213 E A -1.4282
214 E A -2.0010
215 Q A -0.8762
216 K A -1.6561
217 F A 0.0000
218 E A -1.2915
219 V A 0.0000
220 E A -0.8805
221 K A -1.5683
222 Y A 1.0943
223 I A 1.0751
224 V A 1.7201
225 H A -0.0617
226 K A -1.6452
227 E A -1.6566
228 F A 0.0000
229 D A -1.0196
230 D A -0.7127
231 D A -1.8342
232 T A -0.5167
233 Y A 0.0000
234 D A -0.4452
235 N A 0.0000
236 D A -0.4800
237 I A 0.0000
238 A A 0.2134
239 L A 0.0000
240 L A 0.0000
241 Q A -0.1552
242 L A -0.1774
243 K A -1.7149
244 S A -0.6182
245 D A -0.4596
246 S A 0.0000
247 S A -0.3930
248 R A -2.0315
249 C A 0.0000
250 A A 0.0000
251 Q A -1.8268
252 E A -2.0627
253 S A -0.4192
254 S A -0.1140
255 V A 0.5356
256 V A 0.0000
257 R A -1.0517
258 T A -0.2271
259 V A 0.0000
260 C A 0.7316
261 L A 0.0000
262 P A -0.0886
263 P A -0.2355
264 A A -0.3567
265 D A -1.7563
266 L A -0.3609
267 Q A -1.0865
268 L A 0.1904
269 P A -0.5027
270 D A -1.8116
271 W A -0.2159
272 T A -0.0468
273 E A 0.0000
274 C A 0.0000
275 E A -0.1888
276 L A 0.1142
277 S A -0.0045
278 G A 0.0000
279 Y A 0.0000
280 G A -0.2205
281 K A -0.2656
282 H A -0.5886
283 E A -1.6918
284 A A 0.0183
285 L A 1.2998
286 S A -0.2225
287 P A -0.4547
288 Q A -1.1572 mutated: FA288Q
289 Y A 0.1625
290 S A 0.0256
291 E A 0.0000
292 R A -0.5425
293 L A -0.0308
294 K A -0.5648
295 E A -0.2318
296 A A 0.0000
297 H A -0.2555
298 V A 0.0000
299 R A -1.8117
300 L A -0.1212
301 Y A 0.2114
302 P A -0.0858
303 S A -0.1998
304 S A -0.4388
305 R A -1.2973
306 C A 0.0000
307 T A -0.0875
308 S A -0.3768
309 Q A -0.3198
310 H A -0.6725
311 L A 0.0000
312 L A 1.3216
313 N A -0.6222
314 R A -0.6128
315 T A -0.1390
316 V A 0.2589
317 T A -0.0139
318 D A -0.2663
319 N A 0.0000
320 M A 0.1191
321 L A 0.1969
322 C A 0.0000
323 A A 0.0000
324 G A -0.0921
325 D A -0.2183
326 T A -0.2105
327 R A -0.9647
328 S A -0.4317
329 G A -0.3939
330 G A -0.5617
331 P A -0.5595
332 Q A -1.2345
333 A A -0.4177
334 N A -0.9699
335 L A 1.2162
336 H A -0.3360
337 D A -0.9320
338 A A 0.0000
339 C A 0.1082
340 Q A -0.3127
341 G A -0.1096
342 D A 0.0000
343 S A 0.0000
344 G A 0.0000
345 G A 0.0000
346 P A -0.0369
347 L A 0.0000
348 V A 0.0000
349 C A 0.0000
350 L A -0.0232
351 N A -1.5663
352 D A -2.0919
353 G A -0.6961
354 R A -0.5101
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 0.1407
364 G A -0.1053
365 L A 0.0000
366 G A -0.0613
367 C A 0.4746
368 G A -0.5737
369 Q A -1.5481
370 K A -2.2213
371 D A -1.7824
372 V A -0.1039
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 0.0000
383 L A 0.0000
384 D A 0.0000
385 W A -0.0113
386 I A 0.0000
387 R A -1.0147
388 D A -0.7605
389 N A -0.9821
390 M A -0.4424
391 R A -1.8817
392 P A -0.5925

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, -0.2743 in this case) is selected and presented in A3D results.


 

Laboratory of Theory of Biopolymers 2015