Project name: f288h [mutate: FA288H]

Status: done

submitted: 2017-05-19 14:42:42, status changed: 2017-05-19 17:51:12
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Chain sequence(s) A: MRSGSHHHHHHRSDITSLYKKAGSAAAPFTMENLYFQSYQGNSDCYFGNGSAYRGTHSLTESGASCLPWNSMILIGKVYTAQNPSAQALGLGKHNYCRNPDGDAKPWCHVLKNRRLTWEYCDVPSCSTCGLRQYSQPQFRIKGGLFADIASHPWQAAIFAKHRRSPGERFLCGGILISSCWILSAAHCFQERFPPHHLTVILGRTYRVVPGEEEQKFEVEKYIVHKEFDDDTYDNDIALLQLKSDSSRCAQESSVVRTVCLPPADLQLPDWTECELSGYGKHEALSPFYSERLKEAHVRLYPSSRCTSQHLLNRTVTDNMLCAGDTRSGGPQANLHDACQGDSGGPLVCLNDGRMTLVGIISWGLGCGQKDVPGVYTKVTNYLDWIRDNMRP
Distance of aggregation 5 Å
Dynamic mode Yes
Mutated residues FA288H
Energy difference between WD and mutated (by FoldX) 0.79224 kcal/mol
Show buried residues

Minimal score value
-2.3826
Maximal score value
2.1417
Average score
-0.2781
Total score value
-108.9976

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 0.6716
2 R A -1.6943
3 S A -0.6907
4 G A -0.1781
5 S A -0.2598
6 H A -0.3931
7 H A -1.0836
8 H A -0.6950
9 H A -1.2752
10 H A -1.2316
11 H A -0.6208
12 R A -0.6855
13 S A -0.2734
14 D A 0.0000
15 I A 0.0000
16 T A -0.0265
17 S A -0.0350
18 L A 0.1527
19 Y A 0.0000
20 K A -0.4756
21 K A -0.4315
22 A A -0.2056
23 G A -0.4831
24 S A -0.1836
25 A A 0.0000
26 A A 0.0532
27 A A 0.0320
28 P A 0.0000
29 F A 0.6393
30 T A 0.1025
31 M A 0.6952
32 E A -1.7223
33 N A -1.3790
34 L A 0.7531
35 Y A 0.8480
36 F A 1.7866
37 Q A -0.8244
38 S A -0.3045
39 Y A 0.2959
40 Q A -0.2189
41 G A -0.4867
42 N A -1.3444
43 S A -0.3566
44 D A -0.4745
45 C A 0.2995
46 Y A 1.6851
47 F A 2.1417
48 G A 0.0756
49 N A -0.6253
50 G A -0.3305
51 S A -0.1419
52 A A 0.0000
53 Y A 0.0000
54 R A -1.4826
55 G A -0.6394
56 T A -0.1628
57 H A -0.2404
58 S A -0.2482
59 L A 0.0000
60 T A -0.0887
61 E A -0.3960
62 S A -0.3063
63 G A -0.4927
64 A A -0.1121
65 S A -0.1922
66 C A 0.1223
67 L A 0.3555
68 P A -0.2872
69 W A 0.0000
70 N A -0.6254
71 S A -0.2397
72 M A 0.8397
73 I A 2.1369
74 L A 0.6550
75 I A 0.0000
76 G A -0.6804
77 K A -1.3875
78 V A 0.0000
79 Y A 0.2958
80 T A -0.1326
81 A A 0.0092
82 Q A 0.0000
83 N A -0.6159
84 P A -0.3889
85 S A -0.1874
86 A A 0.0014
87 Q A 0.0000
88 A A 0.0000
89 L A 0.0000
90 G A 0.0000
91 L A 0.0000
92 G A -0.6013
93 K A -0.9499
94 H A -0.9180
95 N A 0.0000
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 -1.3039
102 G A -0.7813
103 D A -0.7614
104 A A -0.1006
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 0.5047
111 L A 0.0024
112 K A -1.8862
113 N A -2.1467
114 R A -2.3468
115 R A -1.8783
116 L A 0.1101
117 T A 0.0300
118 W A 0.0763
119 E A -0.2844
120 Y A 0.0000
121 C A 0.0000
122 D A -0.6097
123 V A 0.0536
124 P A -0.0809
125 S A -0.0397
126 C A 0.0695
127 S A 0.0000
128 T A -0.0093
129 C A 0.0000
130 G A -0.4212
131 L A -0.2131
132 R A -1.9023
133 Q A -0.8819
134 Y A 0.0000
135 S A -0.2724
136 Q A -1.2110
137 P A -0.5142
138 Q A -0.9216
139 F A 0.9773
140 R A -1.1948
141 I A 1.4958
142 K A -0.5524
143 G A -0.5256
144 G A -0.2500
145 L A 0.5581
146 F A 1.9398
147 A A 0.0614
148 D A -1.6837
149 I A 0.2452
150 A A 0.1662
151 S A -0.1200
152 H A 0.0000
153 P A 0.0000
154 W A 0.0000
155 Q A -0.2310
156 A A 0.0000
157 A A 0.0064
158 I A 0.0000
159 F A 0.4397
160 A A 0.0000
161 K A -1.3409
162 H A -1.2562
163 R A -1.1590
164 R A -2.0876
165 S A -0.4125
166 P A -0.3115
167 G A -0.3873
168 E A -0.8211
169 R A -1.0107
170 F A 0.0000
171 L A 0.1753
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 -0.0866
179 S A -0.1508
180 C A 0.1147
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 -0.2033
188 C A -0.0376
189 F A 0.2589
190 Q A -1.4569
191 E A -2.3826
192 R A -2.2076
193 F A 0.0000
194 P A -0.1705
195 P A -0.3081
196 H A -1.1050
197 H A -0.7731
198 L A 0.0489
199 T A -0.0057
200 V A 0.0000
201 I A 0.2076
202 L A 0.0000
203 G A -0.3690
204 R A -1.2888
205 T A -0.2313
206 Y A -0.1976
207 R A -1.3580
208 V A 1.6991
209 V A 1.5397
210 P A -0.0498
211 G A -0.7212
212 E A -2.1879
213 E A -2.2500
214 E A -1.0157
215 Q A -0.6869
216 K A -1.7490
217 F A 0.0000
218 E A -1.8199
219 V A 0.0000
220 E A -0.7600
221 K A -1.5820
222 Y A 0.6674
223 I A 0.7352
224 V A 1.1932
225 H A 0.0000
226 K A -0.5604
227 E A 0.0000
228 F A 1.5738
229 D A -1.0002
230 D A -2.2805
231 D A -2.2383
232 T A -0.3249
233 Y A 0.3382
234 D A 0.0111
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 -0.4500
242 L A 0.0000
243 K A -1.7872
244 S A -0.5383
245 D A -0.8615
246 S A 0.0000
247 S A -0.3882
248 R A -0.9955
249 C A 0.0000
250 A A -0.2182
251 Q A -1.5260
252 E A -2.0449
253 S A -0.4097
254 S A -0.1619
255 V A 0.2949
256 V A 0.0000
257 R A -1.0371
258 T A -0.2668
259 V A 0.0000
260 C A 0.2733
261 L A 0.0000
262 P A -0.0870
263 P A -0.2623
264 A A 0.0000
265 D A -1.7411
266 L A -0.2827
267 Q A -1.0514
268 L A 0.0257
269 P A -0.5421
270 D A -1.7723
271 W A 0.0000
272 T A -0.0947
273 E A -0.2692
274 C A 0.0000
275 E A 0.0000
276 L A 0.1809
277 S A 0.0000
278 G A 0.0000
279 Y A 0.1618
280 G A 0.0000
281 K A 0.0000
282 H A -0.4572
283 E A -0.2788
284 A A 0.0000
285 L A 1.5190
286 S A 0.0870
287 P A -0.5081
288 H A -0.7970 mutated: FA288H
289 Y A 1.1217
290 S A 0.2088
291 E A -0.4213
292 R A -1.4758
293 L A 0.0000
294 K A -0.2376
295 E A 0.0000
296 A A 0.0000
297 H A 0.0000
298 V A 0.0000
299 R A -1.0985
300 L A 0.0377
301 Y A 0.1418
302 P A -0.2660
303 S A -0.2821
304 S A -0.5724
305 R A -1.8671
306 C A -0.3417
307 T A -0.0459
308 S A -0.3412
309 Q A -1.1314
310 H A 0.0000
311 L A 0.0000
312 L A 0.3884
313 N A -1.1694
314 R A -0.3742
315 T A -0.0229
316 V A 0.3434
317 T A -0.3617
318 D A -1.8633
319 N A -0.6321
320 M A 0.1231
321 L A 0.2460
322 C A 0.1126
323 A A 0.0000
324 G A 0.0000
325 D A -0.1873
326 T A -0.0732
327 R A -0.7330
328 S A -0.4370
329 G A -0.5987
330 G A -0.5932
331 P A -0.5336
332 Q A -1.2313
333 A A -0.2314
334 N A -0.0670
335 L A 1.2851
336 H A -0.7389
337 D A -0.4415
338 A A -0.0163
339 C A 0.3271
340 Q A -0.3157
341 G A -0.1220
342 D A 0.0000
343 S A -0.0771
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 -0.8820
352 D A -2.1433
353 G A -1.0168
354 R A -1.7744
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 0.2101
364 G A -0.2592
365 L A 0.7422
366 G A -0.2291
367 C A 0.3627
368 G A -0.4763
369 Q A -0.9116
370 K A -2.1332
371 D A -1.9816
372 V A 0.3084
373 P A 0.0906
374 G A -0.0553
375 V A 0.0000
376 Y A 0.0000
377 T A 0.0000
378 K A -0.2061
379 V A 0.0000
380 T A 0.0000
381 N A 0.0000
382 Y A 0.0000
383 L A 0.7324
384 D A -0.1259
385 W A 0.0000
386 I A 0.0000
387 R A -1.6966
388 D A 0.0000
389 N A -0.8838
390 M A 0.5164
391 R A -1.6988
392 P A -0.6041

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, -0.2781 in this case) is selected and presented in A3D results.


 

Laboratory of Theory of Biopolymers 2015