Project name: l111t [mutate: LA111T]

Status: done

submitted: 2017-05-19 14:24:00, status changed: 2017-05-19 17:28:05
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Chain sequence(s) A: MRSGSHHHHHHRSDITSLYKKAGSAAAPFTMENLYFQSYQGNSDCYFGNGSAYRGTHSLTESGASCLPWNSMILIGKVYTAQNPSAQALGLGKHNYCRNPDGDAKPWCHVLKNRRLTWEYCDVPSCSTCGLRQYSQPQFRIKGGLFADIASHPWQAAIFAKHRRSPGERFLCGGILISSCWILSAAHCFQERFPPHHLTVILGRTYRVVPGEEEQKFEVEKYIVHKEFDDDTYDNDIALLQLKSDSSRCAQESSVVRTVCLPPADLQLPDWTECELSGYGKHEALSPFYSERLKEAHVRLYPSSRCTSQHLLNRTVTDNMLCAGDTRSGGPQANLHDACQGDSGGPLVCLNDGRMTLVGIISWGLGCGQKDVPGVYTKVTNYLDWIRDNMRP
Distance of aggregation 5 Å
Dynamic mode Yes
Mutated residues LA111T
Energy difference between WD and mutated (by FoldX) 0.57666 kcal/mol
Show buried residues

Minimal score value
-2.4799
Maximal score value
2.1982
Average score
-0.2591
Total score value
-101.5868

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 0.8187
2 R A -1.1265
3 S A -0.5077
4 G A -0.4597
5 S A -0.2896
6 H A -1.0866
7 H A -0.5832
8 H A -0.7949
9 H A -1.2800
10 H A -1.2117
11 H A -0.5220
12 R A -0.5199
13 S A -0.7227
14 D A -1.8268
15 I A 0.0000
16 T A -0.0737
17 S A -0.1680
18 L A 0.2235
19 Y A 0.0000
20 K A -1.7346
21 K A -0.4824
22 A A -0.0088
23 G A -0.1495
24 S A 0.0000
25 A A 0.0000
26 A A 0.0083
27 A A 0.0201
28 P A 0.0000
29 F A 1.7407
30 T A 0.5070
31 M A 0.7236
32 E A -1.6360
33 N A -1.2745
34 L A 1.0612
35 Y A 1.1778
36 F A 1.8254
37 Q A -0.8498
38 S A -0.2798
39 Y A 0.0769
40 Q A -0.1708
41 G A -0.1103
42 N A -0.1471
43 S A -0.1536
44 D A -0.1086
45 C A 0.0000
46 Y A 1.6795
47 F A 2.1428
48 G A 0.1906
49 N A -0.4409
50 G A -0.2076
51 S A -0.0587
52 A A 0.0497
53 Y A 0.2107
54 R A -0.3337
55 G A 0.0000
56 T A -0.2452
57 H A -1.0155
58 S A -0.2352
59 L A 0.0000
60 T A -0.1312
61 E A -0.2929
62 S A -0.3320
63 G A -0.3565
64 A A 0.1324
65 S A -0.0406
66 C A 0.7447
67 L A 0.2829
68 P A 0.0000
69 W A 1.1635
70 N A 0.0479
71 S A -0.0442
72 M A 1.0146
73 I A 0.0000
74 L A 0.4858
75 I A 1.8168
76 G A -0.4248
77 K A -1.4733
78 V A 0.0017
79 Y A 0.6217
80 T A 0.0997
81 A A -0.0941
82 Q A -0.7325
83 N A -0.3298
84 P A -0.2633
85 S A -0.2837
86 A A -0.0489
87 Q A -0.3676
88 A A -0.0236
89 L A 0.1768
90 G A 0.1118
91 L A 0.6354
92 G A -0.4045
93 K A -1.8264
94 H A -0.8075
95 N A -0.2793
96 Y A 0.0000
97 C A 0.0000
98 R A -0.1994
99 N A 0.0000
100 P A -0.0584
101 D A 0.0000
102 G A -0.5380
103 D A -0.4539
104 A A -0.1094
105 K A 0.0000
106 P A -0.0440
107 W A 0.0000
108 C A 0.0000
109 H A -0.1163
110 V A 0.0000
111 T A -0.1002 mutated: LA111T
112 K A -1.3103
113 N A -1.7942
114 R A -2.3636
115 R A -1.7332
116 L A 0.3398
117 T A 0.1825
118 W A 0.4483
119 E A -0.1233
120 Y A 0.0000
121 C A -0.0812
122 D A -1.1878
123 V A 0.0000
124 P A -0.2644
125 S A -0.0984
126 C A 0.0000
127 S A -0.0298
128 T A -0.0129
129 C A 0.0000
130 G A -0.0777
131 L A 0.0000
132 R A -1.4704
133 Q A -0.6398
134 Y A 0.0000
135 S A -0.2306
136 Q A -1.0106
137 P A -0.3284
138 Q A -0.0364
139 F A 1.7002
140 R A -0.1943
141 I A 1.4922
142 K A -1.3762
143 G A -0.8170
144 G A -0.2229
145 L A 0.7515
146 F A 2.0203
147 A A 0.0000
148 D A -0.8809
149 I A 0.0000
150 A A 0.0349
151 S A -0.2090
152 H A 0.0000
153 P A 0.0000
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 0.2766
160 A A -0.1083
161 K A -1.0910
162 H A -1.4204
163 R A -2.2758
164 R A -1.9161
165 S A -0.4598
166 P A -0.3705
167 G A -0.8487
168 E A -2.2438
169 R A -2.0880
170 F A 0.0000
171 L A 0.2981
172 C A 0.0000
173 G A -0.0923
174 G A 0.0000
175 I A 0.0000
176 L A 0.0000
177 I A 0.0000
178 S A -0.0820
179 S A -0.1823
180 C A -0.0522
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 -0.3467
188 C A -0.0072
189 F A 0.0000
190 Q A -0.7778
191 E A -2.2773
192 R A -1.8046
193 F A 1.5125
194 P A 0.0000
195 P A -0.3247
196 H A -0.5506
197 H A -0.6837
198 L A 0.0000
199 T A -0.1640
200 V A 0.0000
201 I A 0.0860
202 L A 0.0000
203 G A 0.0000
204 R A -0.2446
205 T A 0.0234
206 Y A 0.2378
207 R A -1.4444
208 V A 1.8248
209 V A 2.1982
210 P A 0.1827
211 G A -0.8594
212 E A -2.1654
213 E A -1.8987
214 E A -1.6166
215 Q A -1.1704
216 K A -1.7981
217 F A 0.0000
218 E A -1.8207
219 V A 0.0000
220 E A -0.9150
221 K A -1.6052
222 Y A -0.0124
223 I A 0.7701
224 V A 1.1666
225 H A -0.3485
226 K A -1.7106
227 E A -0.1562
228 F A 1.5228
229 D A -1.7611
230 D A -2.4799
231 D A -2.1448
232 T A -0.3032
233 Y A 0.2791
234 D A -0.1229
235 N A 0.0000
236 D A -0.2658
237 I A 0.0000
238 A A 0.0000
239 L A 0.0000
240 L A 0.0000
241 Q A -0.2511
242 L A 0.0000
243 K A -1.7355
244 S A -0.6438
245 D A -0.8472
246 S A 0.0000
247 S A -0.3667
248 R A -1.8958
249 C A -0.2222
250 A A 0.0000
251 Q A -1.1220
252 E A -1.9474
253 S A -0.5266
254 S A -0.2582
255 V A 0.3173
256 V A 0.0000
257 R A -1.8460
258 T A -0.2751
259 V A 0.3982
260 C A 0.7807
261 L A 0.0000
262 P A -0.1612
263 P A -0.0953
264 A A -0.3299
265 D A -1.7236
266 L A -0.2011
267 Q A -0.9514
268 L A 0.6337
269 P A -0.4601
270 D A -1.8050
271 W A -0.0766
272 T A -0.0538
273 E A -0.2611
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 -0.3170
281 K A -0.3266
282 H A -0.7720
283 E A -1.8784
284 A A -0.1253
285 L A 1.5182
286 S A 0.0176
287 P A -0.1500
288 F A 0.9285
289 Y A 1.4322
290 S A 0.1744
291 E A -0.3112
292 R A -0.4999
293 L A 0.0000
294 K A -0.4164
295 E A 0.0000
296 A A 0.0000
297 H A -0.2865
298 V A 0.0000
299 R A -1.8441
300 L A 0.0000
301 Y A 0.6281
302 P A -0.1640
303 S A -0.2600
304 S A -0.5717
305 R A -1.8966
306 C A 0.0000
307 T A 0.0348
308 S A -0.3101
309 Q A -0.5348
310 H A 0.0000
311 L A 0.0000
312 L A 0.4711
313 N A -1.2929
314 R A -1.0890
315 T A -0.1272
316 V A 0.0000
317 T A -0.1791
318 D A -0.5326
319 N A 0.0000
320 M A 0.0000
321 L A 0.1576
322 C A 0.0000
323 A A 0.0000
324 G A 0.0000
325 D A -0.4665
326 T A -0.3410
327 R A -0.8956
328 S A -0.5415
329 G A -0.5427
330 G A -0.4886
331 P A -0.5395
332 Q A -1.2383
333 A A -0.4035
334 N A -0.9926
335 L A 1.1130
336 H A -0.2639
337 D A -0.7345
338 A A 0.0000
339 C A -0.0989
340 Q A -1.1849
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 0.0000
350 L A 0.0000
351 N A -1.2842
352 D A -2.0540
353 G A -0.9601
354 R A -0.9584
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 -0.0210
363 W A 0.0000
364 G A -0.3650
365 L A 0.1172
366 G A 0.0757
367 C A 0.5364
368 G A -0.4431
369 Q A -1.5712
370 K A -2.2088
371 D A -2.0645
372 V A 0.0000
373 P A 0.0000
374 G A -0.0559
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 0.0000
382 Y A 0.0000
383 L A 0.0000
384 D A -0.2874
385 W A 0.0000
386 I A 0.0000
387 R A -0.7685
388 D A 0.0000
389 N A -0.3239
390 M A 0.0366
391 R A -1.1066
392 P A -0.4551

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, -0.2591 in this case) is selected and presented in A3D results.


 

Laboratory of Theory of Biopolymers 2015