Project name: l91r [mutate: LA91R]

Status: done

submitted: 2017-05-19 14:32:03, status changed: 2017-05-19 17:18:07
Settings
Chain sequence(s) A: MRSGSHHHHHHRSDITSLYKKAGSAAAPFTMENLYFQSYQGNSDCYFGNGSAYRGTHSLTESGASCLPWNSMILIGKVYTAQNPSAQALGLGKHNYCRNPDGDAKPWCHVLKNRRLTWEYCDVPSCSTCGLRQYSQPQFRIKGGLFADIASHPWQAAIFAKHRRSPGERFLCGGILISSCWILSAAHCFQERFPPHHLTVILGRTYRVVPGEEEQKFEVEKYIVHKEFDDDTYDNDIALLQLKSDSSRCAQESSVVRTVCLPPADLQLPDWTECELSGYGKHEALSPFYSERLKEAHVRLYPSSRCTSQHLLNRTVTDNMLCAGDTRSGGPQANLHDACQGDSGGPLVCLNDGRMTLVGIISWGLGCGQKDVPGVYTKVTNYLDWIRDNMRP
Distance of aggregation 5 Å
Dynamic mode Yes
Mutated residues LA91R
Energy difference between WD and mutated (by FoldX) -0.0612066 kcal/mol
Show buried residues

Minimal score value
-2.4126
Maximal score value
2.1655
Average score
-0.2683
Total score value
-105.1931

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 0.7220
2 R A -1.6725
3 S A -0.4912
4 G A -0.3252
5 S A -0.2878
6 H A -0.3121
7 H A -0.9535
8 H A -1.1889
9 H A -0.8093
10 H A 0.0000
11 H A -0.6462
12 R A -1.9105
13 S A -0.4314
14 D A -0.2697
15 I A 0.2807
16 T A 0.1007
17 S A -0.1375
18 L A 0.5100
19 Y A 1.2464
20 K A -0.6991
21 K A -1.8018
22 A A -0.3559
23 G A -0.4584
24 S A -0.1177
25 A A 0.0198
26 A A 0.2517
27 A A 0.0186
28 P A 0.0000
29 F A 1.9325
30 T A 0.4173
31 M A 0.2522
32 E A -1.9420
33 N A -1.3802
34 L A 1.1391
35 Y A 1.5969
36 F A 1.9200
37 Q A -0.8854
38 S A -0.2878
39 Y A 0.1515
40 Q A -1.1364
41 G A -0.5207
42 N A -1.3110
43 S A -0.3558
44 D A -0.0673
45 C A 0.3818
46 Y A 1.6654
47 F A 2.1655
48 G A 0.3593
49 N A -0.7858
50 G A 0.0000
51 S A -0.2094
52 A A 0.0607
53 Y A 0.4598
54 R A -0.2641
55 G A -0.1316
56 T A -0.0895
57 H A -0.3329
58 S A -0.1436
59 L A 0.5677
60 T A 0.0272
61 E A -0.2816
62 S A -0.3306
63 G A -0.5144
64 A A -0.0661
65 S A -0.2021
66 C A 0.0000
67 L A 0.0000
68 P A -0.3332
69 W A 0.0000
70 N A -0.8800
71 S A -0.1294
72 M A 1.2733
73 I A 0.4269
74 L A 0.3492
75 I A 1.8922
76 G A -0.3851
77 K A -1.4655
78 V A 0.1280
79 Y A 0.3536
80 T A -0.0087
81 A A -0.2011
82 Q A -1.4259
83 N A -1.4964
84 P A -0.4795
85 S A -0.0439
86 A A -0.0631
87 Q A -0.4453
88 A A -0.0184
89 L A 0.3288
90 G A -0.1662
91 R A -0.4692 mutated: LA91R
92 G A -0.8983
93 K A -1.8289
94 H A -0.5734
95 N A -0.3620
96 Y A 0.1015
97 C A 0.1220
98 R A 0.0000
99 N A -0.2648
100 P A -0.1924
101 D A -0.7277
102 G A -0.7997
103 D A -1.1712
104 A A -0.2838
105 K A 0.0000
106 P A -0.0502
107 W A 0.0000
108 C A 0.0000
109 H A 0.0000
110 V A 0.3908
111 L A 0.0411
112 K A -1.8880
113 N A -1.9235
114 R A -2.4126
115 R A -2.0793
116 L A 0.1921
117 T A 0.1411
118 W A 0.3696
119 E A -0.2370
120 Y A 0.0000
121 C A -0.1156
122 D A -1.0227
123 V A 0.0000
124 P A -0.0391
125 S A 0.0000
126 C A 0.0000
127 S A 0.0000
128 T A 0.0000
129 C A 0.0187
130 G A -0.3569
131 L A 0.0000
132 R A -1.8786
133 Q A -0.5387
134 Y A 0.0000
135 S A -0.4212
136 Q A -1.2293
137 P A 0.0000
138 Q A -1.0115
139 F A 0.4591
140 R A -1.0395
141 I A 1.4126
142 K A -1.3441
143 G A -0.4471
144 G A -0.4142
145 L A 0.6005
146 F A 2.0018
147 A A 0.0000
148 D A -0.5315
149 I A 0.0000
150 A A 0.0432
151 S A -0.0947
152 H A -0.1180
153 P A 0.0000
154 W A 0.0000
155 Q A -0.1344
156 A A 0.0000
157 A A -0.0052
158 I A 0.0000
159 F A 0.2691
160 A A -0.0947
161 K A -1.1993
162 H A -1.3803
163 R A -1.6750
164 R A -1.5214
165 S A -0.4864
166 P A -0.3675
167 G A -0.8986
168 E A -1.5660
169 R A -1.3500
170 F A 0.0460
171 L A 0.2190
172 C A 0.0000
173 G A -0.1080
174 G A -0.0793
175 I A 0.0000
176 L A 0.0000
177 I A 0.0000
178 S A -0.1983
179 S A -0.1382
180 C A 0.3092
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 -0.6568
188 C A 0.0551
189 F A 0.0000
190 Q A -0.6131
191 E A -2.1975
192 R A -2.0337
193 F A 0.3231
194 P A 0.0070
195 P A -0.3139
196 H A -1.0686
197 H A -0.5046
198 L A 0.0000
199 T A -0.0112
200 V A 0.0000
201 I A 0.2913
202 L A 0.0000
203 G A 0.0000
204 R A -0.2836
205 T A -0.0425
206 Y A 0.0775
207 R A -0.5378
208 V A 1.7927
209 V A 1.4626
210 P A -0.1280
211 G A -0.7171
212 E A -1.9818
213 E A -0.9638
214 E A -0.6598
215 Q A -0.7872
216 K A -1.7676
217 F A 0.0000
218 E A -0.7990
219 V A 0.0000
220 E A -0.7998
221 K A -1.7255
222 Y A 0.0399
223 I A 0.6587
224 V A 1.7597
225 H A 0.1114
226 K A -0.6919
227 E A -0.1630
228 F A 0.7527
229 D A -0.7019
230 D A -2.2313
231 D A -2.1363
232 T A -0.3912
233 Y A 0.0000
234 D A 0.0000
235 N A 0.0000
236 D A 0.0000
237 I A 0.2221
238 A A 0.0000
239 L A 0.0000
240 L A 0.0000
241 Q A -0.5069
242 L A -0.1902
243 K A -1.6762
244 S A -0.4416
245 D A -0.3385
246 S A 0.0000
247 S A -0.3924
248 R A -1.9890
249 C A 0.0000
250 A A -0.2193
251 Q A -1.7290
252 E A -2.0758
253 S A -0.5527
254 S A -0.0950
255 V A 0.1713
256 V A 0.0000
257 R A -1.2785
258 T A -0.2937
259 V A 0.0000
260 C A 0.5187
261 L A 0.0000
262 P A -0.1067
263 P A -0.0805
264 A A -0.2854
265 D A -1.4923
266 L A 1.1718
267 Q A 0.1030
268 L A 0.0737
269 P A -0.5547
270 D A -1.8365
271 W A 0.0000
272 T A -0.1098
273 E A -0.3655
274 C A 0.0000
275 E A 0.0000
276 L A 0.0000
277 S A -0.0577
278 G A -0.0587
279 Y A 0.0000
280 G A 0.0000
281 K A -0.2916
282 H A -0.9207
283 E A -1.7080
284 A A 0.0378
285 L A 1.5442
286 S A 0.1992
287 P A -0.0175
288 F A 0.2663
289 Y A 0.3307
290 S A 0.0000
291 E A -0.6731
292 R A -1.0351
293 L A 0.0000
294 K A -0.2115
295 E A 0.0000
296 A A -0.0472
297 H A 0.0000
298 V A 0.0000
299 R A -1.1116
300 L A 0.0000
301 Y A 0.4239
302 P A -0.1872
303 S A -0.4394
304 S A -0.5733
305 R A -1.8956
306 C A 0.0000
307 T A -0.0387
308 S A -0.3548
309 Q A -1.0857
310 H A -0.4059
311 L A 0.0000
312 L A 1.0824
313 N A -1.1155
314 R A -0.7411
315 T A -0.0814
316 V A 0.4545
317 T A -0.2432
318 D A -1.7920
319 N A 0.0000
320 M A 0.0000
321 L A 0.2397
322 C A 0.0000
323 A A 0.0000
324 G A 0.0000
325 D A -0.5687
326 T A 0.0000
327 R A -1.1261
328 S A -0.4684
329 G A -0.6468
330 G A -0.6968
331 P A -0.5435
332 Q A -1.1291
333 A A -0.2084
334 N A -0.0543
335 L A 1.3553
336 H A -0.2798
337 D A -0.3851
338 A A -0.0220
339 C A 0.0242
340 Q A -0.3285
341 G A 0.0000
342 D A 0.0000
343 S A -0.0589
344 G A -0.0649
345 G A 0.0000
346 P A -0.0248
347 L A 0.0000
348 V A 0.0000
349 C A 0.0000
350 L A 0.0000
351 N A -0.5080
352 D A -1.9137
353 G A -1.1606
354 R A -1.8866
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 -0.0014
363 W A 0.0643
364 G A -0.4119
365 L A -0.0320
366 G A -0.4066
367 C A -0.0202
368 G A -0.6667
369 Q A -1.3459
370 K A -0.5881
371 D A -0.3520
372 V A 0.0000
373 P A -0.0339
374 G A 0.0000
375 V A 0.0000
376 Y A 0.0000
377 T A 0.0000
378 K A 0.0000
379 V A 0.0000
380 T A 0.0000
381 N A -0.2713
382 Y A 0.0000
383 L A 0.0958
384 D A -0.1422
385 W A 0.4179
386 I A 0.0000
387 R A -0.8585
388 D A -1.3675
389 N A -1.3933
390 M A -0.4409
391 R A -1.8463
392 P A -0.5829

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, -0.2683 in this case) is selected and presented in A3D results.


 

Laboratory of Theory of Biopolymers 2015