Project name: f288k [mutate: FA288K]

Status: done

submitted: 2017-05-19 14:40:18, status changed: 2017-05-19 17:52:22
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Chain sequence(s) A: MRSGSHHHHHHRSDITSLYKKAGSAAAPFTMENLYFQSYQGNSDCYFGNGSAYRGTHSLTESGASCLPWNSMILIGKVYTAQNPSAQALGLGKHNYCRNPDGDAKPWCHVLKNRRLTWEYCDVPSCSTCGLRQYSQPQFRIKGGLFADIASHPWQAAIFAKHRRSPGERFLCGGILISSCWILSAAHCFQERFPPHHLTVILGRTYRVVPGEEEQKFEVEKYIVHKEFDDDTYDNDIALLQLKSDSSRCAQESSVVRTVCLPPADLQLPDWTECELSGYGKHEALSPFYSERLKEAHVRLYPSSRCTSQHLLNRTVTDNMLCAGDTRSGGPQANLHDACQGDSGGPLVCLNDGRMTLVGIISWGLGCGQKDVPGVYTKVTNYLDWIRDNMRP
Distance of aggregation 5 Å
Dynamic mode Yes
Mutated residues FA288K
Energy difference between WD and mutated (by FoldX) 0.606501 kcal/mol
Show buried residues

Minimal score value
-2.421
Maximal score value
2.1224
Average score
-0.2767
Total score value
-108.485

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 0.6965
2 R A -1.6608
3 S A -0.4782
4 G A -0.1874
5 S A -0.4210
6 H A -1.1940
7 H A -1.3329
8 H A -1.3370
9 H A -1.3415
10 H A -1.1726
11 H A 0.0000
12 R A -1.7406
13 S A -0.5968
14 D A -0.6811
15 I A 0.0000
16 T A -0.1555
17 S A -0.1687
18 L A 0.5152
19 Y A 1.0419
20 K A -1.5216
21 K A -0.5911
22 A A 0.0000
23 G A -0.4754
24 S A -0.1545
25 A A 0.0000
26 A A 0.0133
27 A A 0.0204
28 P A 0.2772
29 F A 1.9232
30 T A 0.5065
31 M A 0.7252
32 E A -1.8751
33 N A -1.5800
34 L A 0.1738
35 Y A 1.4935
36 F A 0.8993
37 Q A -0.6473
38 S A -0.1452
39 Y A -0.0269
40 Q A -1.1380
41 G A 0.0000
42 N A -1.2786
43 S A -0.3308
44 D A -0.2669
45 C A 0.0000
46 Y A 1.3873
47 F A 2.1224
48 G A 0.2376
49 N A -0.3843
50 G A -0.1967
51 S A -0.0496
52 A A 0.0917
53 Y A 0.2023
54 R A -0.7766
55 G A -0.2250
56 T A -0.2637
57 H A -0.6759
58 S A -0.0124
59 L A 1.4467
60 T A 0.0000
61 E A -0.1872
62 S A -0.3031
63 G A -0.1888
64 A A 0.1957
65 S A -0.1766
66 C A 0.0700
67 L A 0.0000
68 P A -0.0536
69 W A 1.0618
70 N A -0.2081
71 S A 0.0525
72 M A 1.4449
73 I A 2.0629
74 L A 0.0000
75 I A 0.5905
76 G A -0.1445
77 K A -0.3771
78 V A 0.0000
79 Y A 1.0751
80 T A 0.1201
81 A A -0.2191
82 Q A -1.0350
83 N A -0.4323
84 P A -0.1987
85 S A -0.2427
86 A A -0.0216
87 Q A -0.1336
88 A A -0.0163
89 L A 0.0000
90 G A 0.0263
91 L A 0.0582
92 G A -0.7434
93 K A -1.9150
94 H A -1.3433
95 N A -0.2902
96 Y A 0.4865
97 C A 0.0000
98 R A 0.0000
99 N A -0.1729
100 P A -0.0948
101 D A -0.2988
102 G A -0.6175
103 D A -0.6665
104 A A -0.0887
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 0.4929
111 L A 0.4317
112 K A -2.0267
113 N A -1.9301
114 R A -2.4210
115 R A -2.3977
116 L A 0.0000
117 T A 0.0587
118 W A 0.1801
119 E A -0.1886
120 Y A 0.0000
121 C A 0.0000
122 D A -0.3396
123 V A 0.0000
124 P A 0.0000
125 S A 0.0000
126 C A 0.0000
127 S A 0.0000
128 T A -0.0121
129 C A 0.0000
130 G A -0.0656
131 L A -0.2117
132 R A -2.0544
133 Q A -1.5693
134 Y A 0.0000
135 S A -0.4346
136 Q A -1.2487
137 P A -0.4633
138 Q A -0.6745
139 F A 1.6531
140 R A -0.0280
141 I A 0.5341
142 K A -0.5391
143 G A -0.3106
144 G A -0.3181
145 L A 1.1453
146 F A 2.1072
147 A A 0.3123
148 D A -0.3949
149 I A 0.0000
150 A A 0.0187
151 S A -0.2019
152 H A 0.0000
153 P A -0.0266
154 W A 0.0000
155 Q A -0.1734
156 A A 0.0000
157 A A -0.0031
158 I A 0.0000
159 F A 0.8243
160 A A -0.1419
161 K A -1.8510
162 H A -1.3314
163 R A -0.9588
164 R A -1.9439
165 S A -0.5591
166 P A -0.3610
167 G A -0.7948
168 E A -1.7598
169 R A -2.0408
170 F A -0.0275
171 L A 0.3333
172 C A 0.0000
173 G A -0.0892
174 G A 0.0000
175 I A 0.0000
176 L A 0.0000
177 I A 0.0000
178 S A -0.2218
179 S A -0.0369
180 C A 0.2820
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 -0.0275
187 H A -0.2759
188 C A 0.0000
189 F A 0.0000
190 Q A -0.6058
191 E A -2.1566
192 R A -2.0982
193 F A -0.0882
194 P A -0.0570
195 P A -0.5530
196 H A -0.6561
197 H A -0.4104
198 L A 0.0000
199 T A -0.0138
200 V A 0.0000
201 I A 0.0000
202 L A 0.0000
203 G A -0.1241
204 R A -0.3082
205 T A 0.0081
206 Y A 0.0579
207 R A -1.3899
208 V A 1.5053
209 V A 0.6132
210 P A -0.1624
211 G A -0.8217
212 E A -1.9728
213 E A -1.0231
214 E A -1.8221
215 Q A -0.8793
216 K A -1.7471
217 F A 0.0000
218 E A -0.9996
219 V A 0.0000
220 E A 0.0000
221 K A -1.7290
222 Y A -0.1258
223 I A 0.4290
224 V A 0.7747
225 H A -0.3576
226 K A -1.4454
227 E A 0.0000
228 F A 1.5630
229 D A -1.7542
230 D A -2.3950
231 D A -2.0878
232 T A -0.4940
233 Y A 0.1482
234 D A 0.0000
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 -0.4113
242 L A -0.1299
243 K A -1.6666
244 S A -0.5622
245 D A -1.0423
246 S A 0.0000
247 S A -0.4351
248 R A -1.8342
249 C A -0.1248
250 A A -0.1875
251 Q A -1.5468
252 E A -2.0606
253 S A -0.4390
254 S A -0.0367
255 V A 0.9070
256 V A 0.0000
257 R A -0.7304
258 T A -0.1649
259 V A 0.0000
260 C A 0.7316
261 L A 0.0000
262 P A -0.1002
263 P A -0.2246
264 A A -0.3638
265 D A -1.7519
266 L A -0.3425
267 Q A -1.0686
268 L A 0.0323
269 P A -0.5017
270 D A -1.7417
271 W A -0.1078
272 T A 0.0244
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 0.0000
279 Y A 0.1571
280 G A -0.2202
281 K A -0.4088
282 H A -0.6375
283 E A -1.8568
284 A A -0.0329
285 L A 1.3316
286 S A -0.1757
287 P A -0.6307
288 K A -1.3678 mutated: FA288K
289 Y A 0.9926
290 S A 0.1481
291 E A -0.5555
292 R A -1.4809
293 L A 0.0000
294 K A -1.7346
295 E A -0.4968
296 A A -0.0290
297 H A 0.0000
298 V A 0.0000
299 R A -0.3077
300 L A 0.6453
301 Y A 0.2320
302 P A -0.1493
303 S A -0.2535
304 S A -0.5512
305 R A -1.6050
306 C A 0.0000
307 T A -0.2608
308 S A -0.5106
309 Q A -0.7401
310 H A -0.8032
311 L A 0.0000
312 L A -0.0731
313 N A -1.3947
314 R A -1.3770
315 T A -0.1408
316 V A 0.2116
317 T A -0.0489
318 D A -0.4135
319 N A 0.0000
320 M A 0.2047
321 L A 0.2267
322 C A 0.0000
323 A A 0.0000
324 G A 0.0000
325 D A -0.4054
326 T A 0.0000
327 R A -0.6903
328 S A -0.1713
329 G A -0.3396
330 G A -0.6693
331 P A -0.5687
332 Q A -1.2852
333 A A -0.2346
334 N A -0.1953
335 L A 1.4004
336 H A -0.0164
337 D A -0.7013
338 A A 0.0000
339 C A 0.0781
340 Q A -0.2912
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 -0.5212
352 D A -1.9135
353 G A -1.0453
354 R A -1.3547
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 -0.4102
365 L A 0.1962
366 G A -0.1495
367 C A -0.2791
368 G A -0.6028
369 Q A -1.3500
370 K A -1.9189
371 D A -0.6756
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 -0.1726
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 0.2362
386 I A 0.0000
387 R A -0.4335
388 D A -0.9956
389 N A -0.6109
390 M A -0.4382
391 R A -1.9303
392 P A -0.5441

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, -0.2767 in this case) is selected and presented in A3D results.


 

Laboratory of Theory of Biopolymers 2015