Project name: l91g [mutate: LA91G]

Status: done

submitted: 2017-05-19 14:35:16, status changed: 2017-05-19 17:23:09
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Chain sequence(s) A: MRSGSHHHHHHRSDITSLYKKAGSAAAPFTMENLYFQSYQGNSDCYFGNGSAYRGTHSLTESGASCLPWNSMILIGKVYTAQNPSAQALGLGKHNYCRNPDGDAKPWCHVLKNRRLTWEYCDVPSCSTCGLRQYSQPQFRIKGGLFADIASHPWQAAIFAKHRRSPGERFLCGGILISSCWILSAAHCFQERFPPHHLTVILGRTYRVVPGEEEQKFEVEKYIVHKEFDDDTYDNDIALLQLKSDSSRCAQESSVVRTVCLPPADLQLPDWTECELSGYGKHEALSPFYSERLKEAHVRLYPSSRCTSQHLLNRTVTDNMLCAGDTRSGGPQANLHDACQGDSGGPLVCLNDGRMTLVGIISWGLGCGQKDVPGVYTKVTNYLDWIRDNMRP
Distance of aggregation 5 Å
Dynamic mode Yes
Mutated residues LA91G
Energy difference between WD and mutated (by FoldX) 0.0445007 kcal/mol
Show buried residues

Minimal score value
-2.4445
Maximal score value
2.1523
Average score
-0.2472
Total score value
-96.8883

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 0.6962
2 R A -1.6679
3 S A -0.5194
4 G A -0.2301
5 S A -0.2802
6 H A -0.4143
7 H A -1.2051
8 H A -1.3195
9 H A -1.3668
10 H A -1.2024
11 H A -0.7437
12 R A -0.7606
13 S A -0.2793
14 D A -0.3659
15 I A 0.0000
16 T A -0.0785
17 S A 0.2120
18 L A 1.5943
19 Y A 0.7519
20 K A -0.1992
21 K A -0.5182
22 A A -0.1574
23 G A -0.4639
24 S A -0.0990
25 A A 0.0000
26 A A 0.0618
27 A A 0.0284
28 P A 0.0000
29 F A 1.0135
30 T A 0.2374
31 M A 0.5158
32 E A -1.7880
33 N A -0.5824
34 L A 1.6755
35 Y A 1.7256
36 F A 0.8596
37 Q A -0.8891
38 S A -0.1740
39 Y A 0.1465
40 Q A -0.3742
41 G A 0.0000
42 N A -1.2955
43 S A -0.4738
44 D A -0.5786
45 C A 0.1981
46 Y A 1.6582
47 F A 2.1523
48 G A 0.1725
49 N A -1.2938
50 G A 0.0000
51 S A -0.0309
52 A A -0.0462
53 Y A 0.4256
54 R A -0.4793
55 G A -0.1216
56 T A -0.2442
57 H A -1.0086
58 S A 0.0430
59 L A 1.5400
60 T A 0.1662
61 E A -0.6824
62 S A -0.4155
63 G A -0.5017
64 A A -0.1072
65 S A -0.1817
66 C A 0.1671
67 L A 0.1636
68 P A -0.2179
69 W A 0.0000
70 N A -1.2810
71 S A -0.2833
72 M A 0.0000
73 I A 0.6715
74 L A 1.3561
75 I A 0.0000
76 G A -0.1174
77 K A -1.1640
78 V A 1.3756
79 Y A 0.4847
80 T A -0.0281
81 A A -0.2759
82 Q A -1.4425
83 N A -1.5091
84 P A -0.4518
85 S A -0.0505
86 A A 0.0000
87 Q A 0.0000
88 A A 0.0000
89 L A 0.2449
90 G A -0.1858
91 G A -0.4041 mutated: LA91G
92 G A -0.6976
93 K A -1.9035
94 H A -1.3633
95 N A -0.4313
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 -0.3376
102 G A -0.6318
103 D A -0.7914
104 A A -0.1085
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 0.2778
111 L A 0.2205
112 K A -1.4910
113 N A -1.8556
114 R A -2.4445
115 R A -2.1590
116 L A 0.0654
117 T A 0.0684
118 W A 0.1149
119 E A -0.1398
120 Y A 0.0000
121 C A 0.0000
122 D A -1.7452
123 V A -0.0695
124 P A 0.0000
125 S A 0.0000
126 C A 0.0000
127 S A 0.0000
128 T A -0.0059
129 C A 0.0000
130 G A -0.3155
131 L A 0.0000
132 R A -1.8843
133 Q A -0.6390
134 Y A -0.2205
135 S A -0.3218
136 Q A -0.8776
137 P A -0.3645
138 Q A -0.7995
139 F A -0.1396
140 R A -1.3966
141 I A 1.4842
142 K A -0.6094
143 G A -0.6824
144 G A -0.4463
145 L A 0.7734
146 F A 1.9892
147 A A 0.1931
148 D A -0.9048
149 I A 0.3669
150 A A 0.1500
151 S A -0.0837
152 H A 0.0000
153 P A -0.0343
154 W A 0.0000
155 Q A 0.0000
156 A A 0.0000
157 A A 0.0000
158 I A 0.0000
159 F A 0.2165
160 A A 0.0000
161 K A -0.7746
162 H A -1.1526
163 R A -0.9435
164 R A -1.9673
165 S A -0.5576
166 P A -0.3049
167 G A -0.3685
168 E A -0.9167
169 R A -0.7310
170 F A 0.1275
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 0.1737
178 S A -0.1776
179 S A -0.2361
180 C A 0.0000
181 W A 0.3471
182 I A 0.0000
183 L A 0.0000
184 S A 0.0000
185 A A 0.0058
186 A A 0.0000
187 H A -0.5162
188 C A 0.0000
189 F A 0.0019
190 Q A -1.6920
191 E A -2.2728
192 R A -1.6703
193 F A 0.0000
194 P A -0.2641
195 P A -0.3380
196 H A -0.7910
197 H A -0.9688
198 L A 0.0000
199 T A -0.0102
200 V A 0.0000
201 I A 0.2023
202 L A 0.0000
203 G A -0.0526
204 R A 0.0000
205 T A 0.0000
206 Y A 0.5895
207 R A 0.0651
208 V A 1.7892
209 V A 0.8292
210 P A 0.0000
211 G A -0.7531
212 E A -1.9340
213 E A -0.8988
214 E A -1.9201
215 Q A -0.9702
216 K A -1.7595
217 F A 0.0000
218 E A -0.8639
219 V A 0.0000
220 E A -0.6027
221 K A -1.4459
222 Y A 0.8830
223 I A 0.8478
224 V A 1.2502
225 H A 0.0000
226 K A -1.5080
227 E A 0.0000
228 F A 1.4022
229 D A -1.3817
230 D A -2.3646
231 D A -2.1308
232 T A -0.3549
233 Y A 0.0000
234 D A -0.2497
235 N A 0.0000
236 D A -0.2523
237 I A 0.0000
238 A A 0.0000
239 L A 0.0000
240 L A 0.0000
241 Q A -0.3326
242 L A -0.2208
243 K A -1.6653
244 S A -0.6909
245 D A -1.0879
246 S A 0.0000
247 S A -0.4436
248 R A -2.0469
249 C A -0.3731
250 A A -0.1821
251 Q A -1.8426
252 E A -2.0788
253 S A -0.7133
254 S A -0.1799
255 V A 0.3862
256 V A 0.0000
257 R A 0.0000
258 T A -0.0300
259 V A 0.3495
260 C A 0.7207
261 L A 0.0000
262 P A -0.2621
263 P A -0.0826
264 A A -0.1809
265 D A -0.8455
266 L A 0.1784
267 Q A -0.1700
268 L A 1.2690
269 P A -0.1447
270 D A -0.8089
271 W A -0.0879
272 T A -0.0805
273 E A -0.2258
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 -0.3962
283 E A -1.8347
284 A A -0.3260
285 L A 0.1790
286 S A -0.2173
287 P A 0.0165
288 F A 1.9660
289 Y A 0.6722
290 S A -0.1463
291 E A 0.0000
292 R A -1.1067
293 L A 0.0000
294 K A -0.0672
295 E A 0.0000
296 A A 0.0103
297 H A 0.0000
298 V A -0.0894
299 R A -1.7702
300 L A -0.0214
301 Y A 0.4631
302 P A -0.1681
303 S A -0.2723
304 S A -0.3329
305 R A -0.4600
306 C A 0.0231
307 T A 0.0746
308 S A -0.3225
309 Q A -1.1278
310 H A -1.0750
311 L A 0.0000
312 L A 0.9472
313 N A -1.2429
314 R A -1.3430
315 T A -0.2396
316 V A 0.0000
317 T A -0.0617
318 D A -0.3100
319 N A -0.7164
320 M A -0.0083
321 L A 0.0000
322 C A 0.0000
323 A A 0.0000
324 G A -0.2141
325 D A -0.7953
326 T A -0.3607
327 R A -1.0854
328 S A -0.4755
329 G A -0.6481
330 G A -0.3719
331 P A -0.4909
332 Q A -1.2343
333 A A -0.3276
334 N A -0.7724
335 L A 1.3104
336 H A -0.0262
337 D A -1.1818
338 A A -0.2268
339 C A 0.0783
340 Q A -0.5015
341 G A -0.2042
342 D A -0.2100
343 S A 0.0000
344 G A -0.0491
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 -0.5174
352 D A -1.8823
353 G A -0.8979
354 R A -0.9428
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 0.2539
361 I A 0.2394
362 S A 0.0000
363 W A 0.4695
364 G A 0.0000
365 L A 0.0000
366 G A -0.3727
367 C A 0.0000
368 G A -0.6912
369 Q A -1.3655
370 K A -0.7051
371 D A -0.3525
372 V A 0.0000
373 P A 0.0000
374 G A -0.0592
375 V A 0.0000
376 Y A 0.0000
377 T A -0.0075
378 K A 0.0000
379 V A 0.0000
380 T A 0.0000
381 N A -0.1435
382 Y A 0.0000
383 L A 0.0000
384 D A 0.0000
385 W A 0.0000
386 I A 0.0000
387 R A -1.2541
388 D A 0.0000
389 N A 0.0000
390 M A 0.0690
391 R A -1.5043
392 P A -0.4895

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, -0.2472 in this case) is selected and presented in A3D results.


 

Laboratory of Theory of Biopolymers 2015