Project name: l111s [mutate: LA111S]

Status: done

submitted: 2017-05-19 14:23:21, status changed: 2017-05-19 17:26:07
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Chain sequence(s) A: MRSGSHHHHHHRSDITSLYKKAGSAAAPFTMENLYFQSYQGNSDCYFGNGSAYRGTHSLTESGASCLPWNSMILIGKVYTAQNPSAQALGLGKHNYCRNPDGDAKPWCHVLKNRRLTWEYCDVPSCSTCGLRQYSQPQFRIKGGLFADIASHPWQAAIFAKHRRSPGERFLCGGILISSCWILSAAHCFQERFPPHHLTVILGRTYRVVPGEEEQKFEVEKYIVHKEFDDDTYDNDIALLQLKSDSSRCAQESSVVRTVCLPPADLQLPDWTECELSGYGKHEALSPFYSERLKEAHVRLYPSSRCTSQHLLNRTVTDNMLCAGDTRSGGPQANLHDACQGDSGGPLVCLNDGRMTLVGIISWGLGCGQKDVPGVYTKVTNYLDWIRDNMRP
Distance of aggregation 5 Å
Dynamic mode Yes
Mutated residues LA111S
Energy difference between WD and mutated (by FoldX) -0.832326 kcal/mol
Show buried residues

Minimal score value
-2.2626
Maximal score value
2.1786
Average score
-0.247
Total score value
-96.8224

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 0.7160
2 R A -1.6904
3 S A -0.6173
4 G A -0.4118
5 S A -0.3762
6 H A -1.1964
7 H A -1.3192
8 H A -1.2237
9 H A -1.3346
10 H A -1.1890
11 H A -0.5615
12 R A -0.7423
13 S A -0.4220
14 D A -0.6007
15 I A 0.0000
16 T A 0.0119
17 S A -0.0087
18 L A 1.6858
19 Y A 1.1768
20 K A -0.1902
21 K A -0.4020
22 A A 0.0000
23 G A -0.3913
24 S A -0.1032
25 A A 0.0000
26 A A 0.0185
27 A A 0.0354
28 P A 0.0000
29 F A 1.8403
30 T A 0.4389
31 M A 0.6174
32 E A -1.6909
33 N A -1.4786
34 L A 0.2209
35 Y A 1.4133
36 F A 0.3135
37 Q A -1.1391
38 S A -0.3001
39 Y A 0.1234
40 Q A -0.2754
41 G A -0.4019
42 N A -1.2984
43 S A -0.3755
44 D A -0.5321
45 C A 0.0000
46 Y A 1.3493
47 F A 2.1267
48 G A 0.0000
49 N A -0.8516
50 G A 0.0000
51 S A -0.0277
52 A A 0.0722
53 Y A 0.0264
54 R A -1.8581
55 G A -0.7852
56 T A -0.2537
57 H A -0.8533
58 S A -0.0174
59 L A 1.5209
60 T A 0.1698
61 E A -0.5775
62 S A -0.3998
63 G A -0.4973
64 A A -0.0692
65 S A -0.2021
66 C A 0.0000
67 L A 0.2237
68 P A -0.2441
69 W A 0.0000
70 N A -0.9411
71 S A -0.1249
72 M A 1.3155
73 I A 0.8014
74 L A 1.1054
75 I A 2.1786
76 G A -0.2630
77 K A -1.5849
78 V A 0.5389
79 Y A 0.1473
80 T A 0.0042
81 A A -0.1347
82 Q A -0.9539
83 N A -0.5096
84 P A 0.0000
85 S A -0.0999
86 A A -0.0088
87 Q A 0.0000
88 A A 0.2801
89 L A 1.3835
90 G A -0.0855
91 L A 0.1602
92 G A -0.6940
93 K A -1.9821
94 H A -1.4405
95 N A -0.4786
96 Y A 0.0693
97 C A 0.0000
98 R A -0.1787
99 N A 0.0000
100 P A 0.0000
101 D A -0.2671
102 G A -0.4998
103 D A 0.0000
104 A A -0.0790
105 K A 0.0000
106 P A -0.0301
107 W A 0.0000
108 C A 0.0000
109 H A 0.0000
110 V A 0.3470
111 S A -0.2824 mutated: LA111S
112 K A -1.9319
113 N A -2.0299
114 R A -2.2584
115 R A -1.4815
116 L A -0.0241
117 T A 0.0208
118 W A 0.0000
119 E A -0.1584
120 Y A 0.1216
121 C A 0.0000
122 D A -1.7112
123 V A -0.0156
124 P A -0.2438
125 S A -0.0955
126 C A 0.1101
127 S A 0.0000
128 T A -0.0074
129 C A 0.0000
130 G A -0.2834
131 L A -0.2331
132 R A -2.0253
133 Q A -1.4944
134 Y A -0.1317
135 S A -0.3419
136 Q A -1.2314
137 P A -0.4297
138 Q A -1.0283
139 F A 0.4107
140 R A -1.2793
141 I A 1.2265
142 K A -1.4576
143 G A -0.8000
144 G A 0.0453
145 L A 1.8547
146 F A 1.9948
147 A A 0.3085
148 D A -0.2244
149 I A 0.1202
150 A A 0.0569
151 S A -0.2028
152 H A -0.1645
153 P A -0.1105
154 W A 0.0000
155 Q A -0.1262
156 A A 0.0000
157 A A 0.0060
158 I A 0.0000
159 F A 0.0000
160 A A 0.0000
161 K A -1.3929
162 H A -1.3841
163 R A -1.8452
164 R A -1.9401
165 S A -0.5347
166 P A -0.3732
167 G A -0.8477
168 E A -1.9628
169 R A -0.5553
170 F A 0.4480
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 0.0000
179 S A -0.1792
180 C A 0.1313
181 W A 0.0000
182 I A 0.0000
183 L A 0.0000
184 S A 0.0000
185 A A 0.0063
186 A A 0.0000
187 H A -0.1179
188 C A 0.0000
189 F A 0.1768
190 Q A -1.2316
191 E A -1.5206
192 R A -1.9957
193 F A -0.1649
194 P A -0.2270
195 P A -0.1882
196 H A -0.6059
197 H A -0.4048
198 L A 0.0000
199 T A -0.0083
200 V A 0.0000
201 I A 0.0000
202 L A 0.0000
203 G A -0.1675
204 R A -0.2249
205 T A -0.1294
206 Y A 0.0000
207 R A -0.7113
208 V A 1.9135
209 V A 2.1014
210 P A 0.0369
211 G A -0.8310
212 E A -2.2382
213 E A -2.2626
214 E A -1.0331
215 Q A -0.5515
216 K A -1.7226
217 F A 0.0000
218 E A -0.6386
219 V A 0.0000
220 E A -0.7647
221 K A -1.4598
222 Y A 1.0698
223 I A 0.5362
224 V A 0.2477
225 H A 0.0000
226 K A -0.6146
227 E A -0.1290
228 F A 0.8863
229 D A -0.6625
230 D A -2.2067
231 D A -2.1046
232 T A -0.3414
233 Y A 0.0000
234 D A 0.0000
235 N A -0.1473
236 D A 0.0000
237 I A 0.0000
238 A A 0.0291
239 L A 0.0000
240 L A 0.0000
241 Q A -0.1248
242 L A -0.1418
243 K A -1.5411
244 S A -0.5468
245 D A -0.6961
246 S A 0.0000
247 S A -0.5419
248 R A -1.8635
249 C A -0.2573
250 A A 0.0000
251 Q A -1.5326
252 E A -2.0777
253 S A -0.5434
254 S A 0.1292
255 V A 1.1246
256 V A 0.0000
257 R A -1.1219
258 T A -0.2314
259 V A 0.0000
260 C A 0.4577
261 L A 0.0000
262 P A -0.1466
263 P A -0.2310
264 A A -0.3672
265 D A -1.7167
266 L A -0.1884
267 Q A -0.8949
268 L A 1.1499
269 P A -0.1992
270 D A -0.9810
271 W A 0.1479
272 T A 0.0416
273 E A 0.0000
274 C A 0.0000
275 E A 0.0000
276 L A 0.0000
277 S A -0.0567
278 G A 0.0000
279 Y A 0.0000
280 G A -0.2759
281 K A -0.4330
282 H A -1.3715
283 E A -2.0023
284 A A -0.0361
285 L A 1.4737
286 S A 0.0434
287 P A -0.0305
288 F A 0.3336
289 Y A 0.0000
290 S A 0.0000
291 E A -0.4254
292 R A -0.7231
293 L A -0.1004
294 K A -0.6542
295 E A -0.3947
296 A A 0.0000
297 H A -0.1021
298 V A 0.0000
299 R A -1.3143
300 L A 0.0000
301 Y A 0.2096
302 P A -0.0604
303 S A -0.2646
304 S A -0.4001
305 R A -0.8130
306 C A 0.0000
307 T A -0.0431
308 S A -0.2750
309 Q A -1.0196
310 H A 0.0000
311 L A 0.0000
312 L A 1.1592
313 N A -1.0125
314 R A -0.4256
315 T A 0.1290
316 V A 0.9405
317 T A 0.0289
318 D A -0.6800
319 N A 0.0000
320 M A 0.3618
321 L A 0.3709
322 C A 0.0000
323 A A 0.0000
324 G A 0.0000
325 D A -0.4977
326 T A -0.2636
327 R A -0.9517
328 S A -0.3510
329 G A -0.5131
330 G A -0.2811
331 P A -0.4858
332 Q A -1.2392
333 A A -0.2658
334 N A -0.2101
335 L A 1.4628
336 H A 0.0250
337 D A -0.3767
338 A A -0.0059
339 C A 0.0422
340 Q A -1.1676
341 G A -0.2541
342 D A 0.0000
343 S A -0.1374
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 0.0878
350 L A 0.0000
351 N A 0.0000
352 D A -1.8713
353 G A -0.8930
354 R A -0.7163
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 0.0042
363 W A 0.1269
364 G A -0.3329
365 L A 0.4510
366 G A 0.0681
367 C A 0.4533
368 G A -0.5924
369 Q A -1.4747
370 K A -1.3696
371 D A -0.8136
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 -0.3094
379 V A 0.0000
380 T A -0.0073
381 N A 0.0000
382 Y A 0.0000
383 L A 0.0940
384 D A -0.3438
385 W A 0.0000
386 I A 0.0000
387 R A -0.9538
388 D A -0.7280
389 N A -0.2013
390 M A 0.3231
391 R A -1.8037
392 P A -0.5912

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, -0.247 in this case) is selected and presented in A3D results.


 

Laboratory of Theory of Biopolymers 2015