Project name: L141K [mutate: IA141K]

Status: done

submitted: 2017-05-19 14:56:09, status changed: 2017-05-19 17:50:46
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Chain sequence(s) A: MRSGSHHHHHHRSDITSLYKKAGSAAAPFTMENLYFQSYQGNSDCYFGNGSAYRGTHSLTESGASCLPWNSMILIGKVYTAQNPSAQALGLGKHNYCRNPDGDAKPWCHVLKNRRLTWEYCDVPSCSTCGLRQYSQPQFRIKGGLFADIASHPWQAAIFAKHRRSPGERFLCGGILISSCWILSAAHCFQERFPPHHLTVILGRTYRVVPGEEEQKFEVEKYIVHKEFDDDTYDNDIALLQLKSDSSRCAQESSVVRTVCLPPADLQLPDWTECELSGYGKHEALSPFYSERLKEAHVRLYPSSRCTSQHLLNRTVTDNMLCAGDTRSGGPQANLHDACQGDSGGPLVCLNDGRMTLVGIISWGLGCGQKDVPGVYTKVTNYLDWIRDNMRP
Distance of aggregation 5 Å
Dynamic mode Yes
Mutated residues IA141K
Energy difference between WD and mutated (by FoldX) 0.493095 kcal/mol
Show buried residues

Minimal score value
-2.4659
Maximal score value
2.2127
Average score
-0.2821
Total score value
-110.5844

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 0.0000
2 R A -1.0258
3 S A -0.5169
4 G A -0.2790
5 S A -0.3522
6 H A -0.3463
7 H A -1.0455
8 H A -0.5706
9 H A -1.0824
10 H A -0.4717
11 H A 0.0000
12 R A -1.5545
13 S A -0.5665
14 D A -0.5652
15 I A 0.0000
16 T A -0.0153
17 S A -0.0031
18 L A 0.5434
19 Y A 0.1533
20 K A -0.9400
21 K A -1.8518
22 A A -0.3545
23 G A -0.5026
24 S A -0.0866
25 A A 0.0000
26 A A 0.0636
27 A A 0.0366
28 P A 0.0000
29 F A 0.6755
30 T A 0.1674
31 M A 0.2365
32 E A -1.9302
33 N A -1.5233
34 L A 0.4313
35 Y A 1.5230
36 F A 0.8859
37 Q A -0.3774
38 S A -0.2904
39 Y A 0.0000
40 Q A -1.1983
41 G A 0.0000
42 N A -1.2960
43 S A -0.3901
44 D A -0.3771
45 C A 0.6419
46 Y A 1.7302
47 F A 2.2054
48 G A 0.2596
49 N A -0.3306
50 G A 0.0000
51 S A -0.2113
52 A A -0.0353
53 Y A 0.0000
54 R A 0.0000
55 G A -0.0710
56 T A -0.1431
57 H A -0.3882
58 S A -0.0398
59 L A 0.5972
60 T A 0.0000
61 E A -0.6010
62 S A -0.3962
63 G A -0.4999
64 A A -0.0957
65 S A -0.1668
66 C A 0.0000
67 L A 0.0000
68 P A -0.2549
69 W A 0.0000
70 N A -1.2998
71 S A -0.1294
72 M A 1.3788
73 I A 2.2127
74 L A 0.4607
75 I A 0.0000
76 G A -0.2083
77 K A -1.7234
78 V A 0.0000
79 Y A 0.0000
80 T A -0.2055
81 A A 0.0009
82 Q A 0.0000
83 N A -1.3135
84 P A -0.4392
85 S A -0.2055
86 A A -0.0311
87 Q A -0.2059
88 A A 0.0000
89 L A 0.2097
90 G A 0.1219
91 L A 0.7252
92 G A 0.0000
93 K A -1.8252
94 H A -1.0577
95 N A -0.5125
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 -1.0301
102 G A 0.0000
103 D A -0.6754
104 A A 0.0000
105 K A -0.2847
106 P A 0.0000
107 W A 0.0000
108 C A 0.0000
109 H A 0.0000
110 V A 0.5415
111 L A 0.7088
112 K A -1.9729
113 N A -1.9536
114 R A -2.4258
115 R A -2.2895
116 L A 0.0669
117 T A 0.1316
118 W A 0.0569
119 E A -0.6202
120 Y A 0.0000
121 C A 0.0000
122 D A -1.3296
123 V A 0.0000
124 P A -0.2665
125 S A -0.0928
126 C A 0.0712
127 S A -0.0165
128 T A 0.0000
129 C A 0.0000
130 G A -0.2646
131 L A -0.2582
132 R A -2.0586
133 Q A -1.5610
134 Y A -0.0911
135 S A -0.2157
136 Q A -0.2741
137 P A -0.3930
138 Q A -0.4473
139 F A 0.2971
140 R A -2.0160
141 K A -2.1817 mutated: IA141K
142 K A -1.0538
143 G A -0.5183
144 G A -0.3802
145 L A 0.9839
146 F A 2.0788
147 A A 0.0356
148 D A -1.6973
149 I A 0.1343
150 A A 0.1320
151 S A -0.0513
152 H A -0.1325
153 P A -0.0242
154 W A 0.1590
155 Q A 0.0000
156 A A 0.0000
157 A A 0.0000
158 I A 0.0000
159 F A 0.0000
160 A A 0.0000
161 K A -2.0957
162 H A -1.2916
163 R A -2.3273
164 R A -2.4659
165 S A 0.0000
166 P A -0.2316
167 G A -0.8106
168 E A -2.0263
169 R A -1.0173
170 F A 0.0000
171 L A 0.0000
172 C A 0.0000
173 G A -0.0461
174 G A 0.0000
175 I A 0.0000
176 L A 0.0000
177 I A 0.0000
178 S A -0.1026
179 S A -0.2105
180 C A 0.0321
181 W A 0.0000
182 I A 0.0000
183 L A 0.0000
184 S A -0.0206
185 A A 0.0000
186 A A -0.1028
187 H A -0.0946
188 C A 0.0000
189 F A 0.2893
190 Q A -0.9476
191 E A -1.4061
192 R A -1.0337
193 F A 0.1582
194 P A -0.1817
195 P A -0.2308
196 H A -0.7100
197 H A -0.5284
198 L A 0.0714
199 T A 0.0200
200 V A 0.0000
201 I A 0.0934
202 L A 0.0000
203 G A -0.1393
204 R A -0.4067
205 T A 0.0000
206 Y A 0.6861
207 R A -0.2711
208 V A 1.7696
209 V A 0.9789
210 P A 0.0000
211 G A -0.8020
212 E A -1.9998
213 E A -0.9901
214 E A -0.8904
215 Q A -0.7963
216 K A -1.7292
217 F A 0.0000
218 E A -1.8199
219 V A 0.0000
220 E A -0.4268
221 K A -0.6221
222 Y A 1.2255
223 I A 0.6863
224 V A 0.7857
225 H A -0.1423
226 K A -0.4363
227 E A -0.0681
228 F A 1.5394
229 D A -1.6761
230 D A -2.0997
231 D A -2.0883
232 T A -0.6078
233 Y A 0.2850
234 D A 0.0000
235 N A 0.0000
236 D A -0.7374
237 I A 0.0000
238 A A 0.0000
239 L A 0.0000
240 L A 0.0000
241 Q A 0.0000
242 L A 0.0281
243 K A -1.4079
244 S A -0.5657
245 D A -0.4886
246 S A -0.1114
247 S A -0.4011
248 R A -1.7890
249 C A -0.0124
250 A A 0.0000
251 Q A -1.5424
252 E A -2.0569
253 S A -0.4960
254 S A -0.3226
255 V A 0.2791
256 V A 0.0000
257 R A -0.9736
258 T A -0.1937
259 V A 0.0000
260 C A 0.4255
261 L A 0.0000
262 P A -0.1695
263 P A -0.0655
264 A A -0.2570
265 D A -1.3914
266 L A 1.0021
267 Q A -0.8646
268 L A -0.0848
269 P A -0.5001
270 D A -1.7570
271 W A 0.0619
272 T A -0.1429
273 E A -0.7486
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 0.0000
280 G A 0.0000
281 K A 0.0000
282 H A -0.4565
283 E A -1.8376
284 A A -0.1926
285 L A 0.7122
286 S A -0.1232
287 P A -0.2122
288 F A 0.0000
289 Y A 0.2065
290 S A -0.2055
291 E A -0.2514
292 R A -0.2881
293 L A 0.0000
294 K A -0.5432
295 E A 0.0000
296 A A 0.0141
297 H A 0.0000
298 V A 0.0000
299 R A -1.6383
300 L A -0.0846
301 Y A 0.2861
302 P A -0.1025
303 S A -0.2427
304 S A -0.6048
305 R A -1.8758
306 C A 0.0000
307 T A -0.0975
308 S A -0.4087
309 Q A -1.2606
310 H A -0.2173
311 L A 0.0000
312 L A 1.1934
313 N A -1.0029
314 R A -0.6907
315 T A -0.0832
316 V A 0.2162
317 T A -0.0525
318 D A -0.3140
319 N A -0.2735
320 M A 0.1431
321 L A 0.2530
322 C A 0.0000
323 A A 0.0000
324 G A -0.0984
325 D A -0.2692
326 T A -0.2705
327 R A -1.0220
328 S A -0.4458
329 G A -0.5062
330 G A 0.0000
331 P A -0.4969
332 Q A -1.2410
333 A A -0.4397
334 N A -1.0695
335 L A 1.2748
336 H A 0.0955
337 D A -0.2240
338 A A 0.0000
339 C A 0.0525
340 Q A -0.5118
341 G A -0.1636
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 0.2695
349 C A 0.0000
350 L A 0.0000
351 N A -0.4144
352 D A -1.8832
353 G A -0.8511
354 R A -0.5917
355 M A 0.0000
356 T A 0.0000
357 L A 0.2277
358 V A 0.0000
359 G A 0.0000
360 I A 0.0000
361 I A 0.0000
362 S A -0.0374
363 W A 0.0000
364 G A -0.2274
365 L A 0.0968
366 G A -0.0699
367 C A 0.0827
368 G A -0.5008
369 Q A -0.8176
370 K A -1.9430
371 D A -1.1870
372 V A 0.0000
373 P A -0.0345
374 G A 0.0000
375 V A 0.0000
376 Y A 0.0000
377 T A 0.0000
378 K A -0.1291
379 V A 0.3522
380 T A 0.0000
381 N A -0.0976
382 Y A 0.2072
383 L A 0.1455
384 D A -1.1856
385 W A -0.0056
386 I A 0.0000
387 R A -1.2339
388 D A -1.2244
389 N A -0.8420
390 M A -0.4587
391 R A -1.8508
392 P A -0.6303

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, -0.2821 in this case) is selected and presented in A3D results.


 

Laboratory of Theory of Biopolymers 2015