Project name: l285s [mutate: LA285S]

Status: done

submitted: 2017-05-19 14:48:37, status changed: 2017-05-19 17:37:25
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Chain sequence(s) A: MRSGSHHHHHHRSDITSLYKKAGSAAAPFTMENLYFQSYQGNSDCYFGNGSAYRGTHSLTESGASCLPWNSMILIGKVYTAQNPSAQALGLGKHNYCRNPDGDAKPWCHVLKNRRLTWEYCDVPSCSTCGLRQYSQPQFRIKGGLFADIASHPWQAAIFAKHRRSPGERFLCGGILISSCWILSAAHCFQERFPPHHLTVILGRTYRVVPGEEEQKFEVEKYIVHKEFDDDTYDNDIALLQLKSDSSRCAQESSVVRTVCLPPADLQLPDWTECELSGYGKHEALSPFYSERLKEAHVRLYPSSRCTSQHLLNRTVTDNMLCAGDTRSGGPQANLHDACQGDSGGPLVCLNDGRMTLVGIISWGLGCGQKDVPGVYTKVTNYLDWIRDNMRP
Distance of aggregation 5 Å
Dynamic mode Yes
Mutated residues LA285S
Energy difference between WD and mutated (by FoldX) 0.891603 kcal/mol
Show buried residues

Minimal score value
-2.3748
Maximal score value
2.3768
Average score
-0.2663
Total score value
-104.3996

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 0.0672
2 R A -0.3612
3 S A -0.3618
4 G A -0.5157
5 S A -0.3809
6 H A -0.9925
7 H A -0.4585
8 H A -0.7307
9 H A -1.1045
10 H A -0.2952
11 H A 0.0000
12 R A -0.9548
13 S A -0.2905
14 D A -0.2176
15 I A 0.0000
16 T A -0.0789
17 S A 0.0000
18 L A 0.6187
19 Y A 0.0000
20 K A -1.5949
21 K A -1.3114
22 A A -0.1947
23 G A -0.3103
24 S A -0.1118
25 A A 0.0000
26 A A 0.2081
27 A A 0.1811
28 P A 0.0000
29 F A 1.4431
30 T A 0.3089
31 M A 0.3304
32 E A -1.9240
33 N A -1.5164
34 L A 0.4339
35 Y A 1.6099
36 F A 1.3059
37 Q A -0.6476
38 S A -0.3765
39 Y A 0.0000
40 Q A -0.1936
41 G A -0.4486
42 N A -1.3188
43 S A -0.4783
44 D A -0.8205
45 C A 0.0000
46 Y A 1.4941
47 F A 1.0767
48 G A 0.0464
49 N A -0.3616
50 G A -0.1680
51 S A -0.2236
52 A A -0.0424
53 Y A 0.0000
54 R A -1.1004
55 G A -0.2749
56 T A -0.0898
57 H A -0.1683
58 S A 0.0156
59 L A 1.0853
60 T A 0.2246
61 E A 0.0000
62 S A -0.3001
63 G A -0.5041
64 A A -0.1060
65 S A -0.2107
66 C A 0.0000
67 L A 0.0000
68 P A -0.2549
69 W A 0.0000
70 N A -1.3128
71 S A -0.3041
72 M A 1.4697
73 I A 2.1995
74 L A 0.6750
75 I A 0.5950
76 G A -0.3836
77 K A -1.7487
78 V A 0.0000
79 Y A -0.0952
80 T A -0.0818
81 A A -0.0433
82 Q A -0.4948
83 N A -0.5709
84 P A -0.2775
85 S A -0.2319
86 A A -0.0249
87 Q A -0.2001
88 A A 0.0000
89 L A 0.0000
90 G A 0.0459
91 L A 0.5225
92 G A -0.3363
93 K A -1.7498
94 H A -0.5371
95 N A -0.1984
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 -1.8800
102 G A -1.1342
103 D A -1.8690
104 A A -0.3327
105 K A 0.0000
106 P A 0.0000
107 W A 0.1303
108 C A 0.0000
109 H A -0.0050
110 V A 0.3852
111 L A 0.2522
112 K A -1.8395
113 N A -1.9529
114 R A -2.3748
115 R A -2.1113
116 L A -0.0502
117 T A 0.1051
118 W A 0.3236
119 E A -0.3046
120 Y A 0.0000
121 C A 0.0000
122 D A 0.0000
123 V A 0.2191
124 P A -0.0074
125 S A -0.0184
126 C A 0.0984
127 S A 0.0000
128 T A 0.0000
129 C A 0.0000
130 G A -0.1207
131 L A -0.1183
132 R A -1.2936
133 Q A -0.8286
134 Y A 0.0000
135 S A -0.1085
136 Q A -0.5598
137 P A -0.5322
138 Q A -1.2242
139 F A -0.2646
140 R A -1.6863
141 I A -0.1547
142 K A -1.6392
143 G A -0.5054
144 G A -0.2617
145 L A 0.7110
146 F A 2.0252
147 A A 0.0661
148 D A -1.7884
149 I A 0.0000
150 A A -0.0142
151 S A -0.2084
152 H A 0.0000
153 P A 0.0000
154 W A 0.1424
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 -1.1368
162 H A -1.1705
163 R A 0.0000
164 R A -1.8586
165 S A -0.4665
166 P A -0.3632
167 G A -0.6056
168 E A -0.8045
169 R A -1.3502
170 F A 0.0000
171 L A 0.1977
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 -0.0530
179 S A -0.0078
180 C A 0.3122
181 W A 0.1773
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 -0.2930
188 C A 0.0000
189 F A 0.0166
190 Q A -1.2740
191 E A -0.9332
192 R A -0.8267
193 F A 0.0000
194 P A -0.0682
195 P A -0.3298
196 H A -1.0728
197 H A -0.5135
198 L A 0.0000
199 T A -0.0705
200 V A 0.0000
201 I A -0.0443
202 L A 0.0000
203 G A 0.0000
204 R A 0.0000
205 T A 0.0000
206 Y A 0.0720
207 R A -0.0768
208 V A 1.8744
209 V A 1.2950
210 P A -0.1592
211 G A -0.7048
212 E A -1.9510
213 E A -0.9241
214 E A -0.8554
215 Q A -0.9738
216 K A -1.6112
217 F A 0.0000
218 E A -0.4956
219 V A 0.0000
220 E A -2.0547
221 K A -1.4186
222 Y A 1.3463
223 I A 2.3768
224 V A 2.1082
225 H A 0.0000
226 K A -1.0060
227 E A 0.0000
228 F A 0.1169
229 D A -1.2697
230 D A -2.3000
231 D A -2.1080
232 T A -0.3336
233 Y A 0.0000
234 D A -0.5899
235 N A 0.0000
236 D A -0.3045
237 I A 0.0000
238 A A 0.0000
239 L A 0.1500
240 L A 0.0000
241 Q A -0.2867
242 L A -0.1794
243 K A -1.6823
244 S A -0.4518
245 D A -0.3351
246 S A 0.0000
247 S A -0.5472
248 R A -1.9791
249 C A -0.2693
250 A A -0.4133
251 Q A -1.7206
252 E A -2.0392
253 S A 0.0000
254 S A -0.1553
255 V A 0.2609
256 V A 0.0000
257 R A -1.1030
258 T A -0.2077
259 V A 0.0000
260 C A 0.7976
261 L A 0.4734
262 P A -0.0406
263 P A -0.2629
264 A A -0.2532
265 D A -1.2291
266 L A -0.2730
267 Q A -1.0215
268 L A 0.4686
269 P A -0.4583
270 D A -1.7351
271 W A 0.2350
272 T A -0.2693
273 E A -1.8387
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 0.1249
280 G A -0.0867
281 K A 0.0000
282 H A 0.0000
283 E A -1.8182
284 A A -0.3801
285 S A -0.2429 mutated: LA285S
286 S A -0.2509
287 P A -0.2845
288 F A 0.0000
289 Y A 1.0806
290 S A 0.1112
291 E A -0.3344
292 R A -0.5630
293 L A 0.0000
294 K A -0.2558
295 E A 0.0000
296 A A 0.0000
297 H A -0.1418
298 V A 0.0000
299 R A -1.9698
300 L A -0.0673
301 Y A 0.1519
302 P A -0.3812
303 S A -0.1671
304 S A -0.4689
305 R A -1.3809
306 C A 0.0000
307 T A -0.1611
308 S A -0.2637
309 Q A -0.4608
310 H A -0.8067
311 L A 0.0000
312 L A 0.0904
313 N A -1.3734
314 R A -1.7621
315 T A -0.3259
316 V A 0.0000
317 T A -0.2178
318 D A -0.8109
319 N A 0.0000
320 M A 0.0000
321 L A 0.1508
322 C A 0.0000
323 A A 0.0000
324 G A -0.0832
325 D A -0.2132
326 T A -0.1347
327 R A -0.3998
328 S A -0.2888
329 G A -0.2850
330 G A -0.5256
331 P A -0.5479
332 Q A -1.2318
333 A A -0.2832
334 N A -0.1164
335 L A 1.4564
336 H A 0.0000
337 D A -0.6378
338 A A 0.0000
339 C A 0.0550
340 Q A -0.3457
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 0.1952
350 L A 0.4990
351 N A -1.0463
352 D A -1.9463
353 G A -0.6532
354 R A -1.0964
355 M A 0.0000
356 T A -0.0289
357 L A 0.0000
358 V A 0.1887
359 G A 0.0000
360 I A 0.0000
361 I A 0.0000
362 S A -0.0265
363 W A 0.0000
364 G A -0.4352
365 L A 0.0191
366 G A -0.4373
367 C A 0.0474
368 G A -0.5712
369 Q A -1.3107
370 K A -0.8540
371 D A -1.5367
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 -0.3506
379 V A 0.0000
380 T A 0.0000
381 N A -0.1795
382 Y A 0.0000
383 L A 1.3337
384 D A -0.7865
385 W A 0.3312
386 I A -0.0040
387 R A -1.6775
388 D A -1.1552
389 N A -0.3216
390 M A 0.6536
391 R A -1.8018
392 P A -0.5890

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, -0.2663 in this case) is selected and presented in A3D results.


 

Laboratory of Theory of Biopolymers 2015