Project name: l91h [mutate: LA91H]

Status: done

submitted: 2017-05-19 14:34:26, status changed: 2017-05-19 17:18:19
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Chain sequence(s) A: MRSGSHHHHHHRSDITSLYKKAGSAAAPFTMENLYFQSYQGNSDCYFGNGSAYRGTHSLTESGASCLPWNSMILIGKVYTAQNPSAQALGLGKHNYCRNPDGDAKPWCHVLKNRRLTWEYCDVPSCSTCGLRQYSQPQFRIKGGLFADIASHPWQAAIFAKHRRSPGERFLCGGILISSCWILSAAHCFQERFPPHHLTVILGRTYRVVPGEEEQKFEVEKYIVHKEFDDDTYDNDIALLQLKSDSSRCAQESSVVRTVCLPPADLQLPDWTECELSGYGKHEALSPFYSERLKEAHVRLYPSSRCTSQHLLNRTVTDNMLCAGDTRSGGPQANLHDACQGDSGGPLVCLNDGRMTLVGIISWGLGCGQKDVPGVYTKVTNYLDWIRDNMRP
Distance of aggregation 5 Å
Dynamic mode Yes
Mutated residues LA91H
Energy difference between WD and mutated (by FoldX) -0.121743 kcal/mol
Show buried residues

Minimal score value
-2.4707
Maximal score value
2.2816
Average score
-0.2746
Total score value
-107.6584

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 0.4391
2 R A -1.7260
3 S A -0.5902
4 G A -0.2996
5 S A -0.4679
6 H A -1.2208
7 H A -1.3739
8 H A -1.4255
9 H A -1.4610
10 H A -1.3039
11 H A -0.6638
12 R A -0.9564
13 S A -0.4787
14 D A -0.2772
15 I A 0.4279
16 T A 0.0170
17 S A -0.0285
18 L A 0.2686
19 Y A 0.4079
20 K A 0.0000
21 K A -1.6893
22 A A -0.2874
23 G A -0.1938
24 S A 0.0157
25 A A 0.0000
26 A A 0.0792
27 A A 0.0598
28 P A 0.0000
29 F A 0.4568
30 T A 0.2304
31 M A 0.7622
32 E A -1.7625
33 N A -1.3019
34 L A 1.5799
35 Y A 1.7790
36 F A 0.8523
37 Q A -1.0531
38 S A 0.0018
39 Y A 1.2815
40 Q A -0.0344
41 G A -0.5694
42 N A -0.4751
43 S A -0.2989
44 D A -0.9334
45 C A 0.0000
46 Y A 1.6343
47 F A 2.1444
48 G A 0.1872
49 N A -0.5859
50 G A -0.2233
51 S A -0.1599
52 A A 0.0469
53 Y A 0.8433
54 R A -0.4791
55 G A -0.3336
56 T A -0.2841
57 H A -1.0188
58 S A 0.0075
59 L A 1.5301
60 T A 0.0000
61 E A -0.4181
62 S A -0.3537
63 G A -0.4901
64 A A -0.0743
65 S A -0.2046
66 C A 0.0000
67 L A 0.0000
68 P A -0.1761
69 W A 0.0000
70 N A -1.3106
71 S A -0.2392
72 M A 1.3410
73 I A 2.2816
74 L A 1.2695
75 I A 0.0000
76 G A -0.3641
77 K A -1.6883
78 V A -0.1299
79 Y A 0.0000
80 T A -0.2825
81 A A 0.0075
82 Q A -0.4242
83 N A -1.3532
84 P A -0.5191
85 S A -0.2607
86 A A -0.1035
87 Q A -0.4255
88 A A -0.0276
89 L A 0.2396
90 G A 0.0000
91 H A -0.2473 mutated: LA91H
92 G A -0.8205
93 K A -1.8795
94 H A -0.8460
95 N A -0.3552
96 Y A 0.0000
97 C A 0.1447
98 R A 0.0000
99 N A -0.1442
100 P A 0.0000
101 D A -0.4339
102 G A -0.7105
103 D A -1.6650
104 A A -0.2562
105 K A 0.0000
106 P A -0.0278
107 W A 0.0000
108 C A 0.0000
109 H A 0.0000
110 V A 0.5885
111 L A 1.3796
112 K A -1.6457
113 N A -1.8204
114 R A -2.3317
115 R A -2.0328
116 L A 0.4400
117 T A 0.2459
118 W A 0.8810
119 E A -0.3554
120 Y A 0.0564
121 C A 0.0000
122 D A -1.7021
123 V A 0.1111
124 P A 0.0424
125 S A 0.0000
126 C A 0.0000
127 S A -0.0503
128 T A -0.0164
129 C A 0.0000
130 G A -0.2284
131 L A 0.0000
132 R A -2.0549
133 Q A -1.5227
134 Y A 0.0000
135 S A -0.4465
136 Q A -1.2866
137 P A -0.6934
138 Q A -1.0086
139 F A 0.7179
140 R A -1.2301
141 I A 1.5451
142 K A -0.2439
143 G A -0.3758
144 G A -0.4548
145 L A 0.7139
146 F A 2.0275
147 A A 0.3320
148 D A -0.1683
149 I A 0.2274
150 A A 0.0516
151 S A -0.1563
152 H A 0.0000
153 P A -0.0543
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 0.1912
160 A A -0.0456
161 K A -0.6566
162 H A -1.4074
163 R A -2.2672
164 R A -2.1804
165 S A -0.4528
166 P A -0.3528
167 G A -0.7192
168 E A -1.4203
169 R A -0.9768
170 F A 0.0000
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 -0.0683
179 S A -0.0819
180 C A 0.1367
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 -0.1011
188 C A 0.0000
189 F A 0.0000
190 Q A -1.5797
191 E A -1.8921
192 R A -1.3831
193 F A 0.0000
194 P A -0.0981
195 P A -0.2763
196 H A -1.0818
197 H A -0.6125
198 L A 0.0000
199 T A -0.0685
200 V A 0.0000
201 I A 0.2002
202 L A 0.0000
203 G A -0.0671
204 R A 0.0000
205 T A 0.0000
206 Y A 0.6781
207 R A -0.7058
208 V A 1.6211
209 V A 0.7202
210 P A 0.0000
211 G A -0.7768
212 E A -2.1019
213 E A -1.9590
214 E A -1.6846
215 Q A -0.6930
216 K A -1.7266
217 F A 0.0000
218 E A -0.6069
219 V A 0.0000
220 E A -1.3347
221 K A -1.7350
222 Y A 0.7175
223 I A 0.7789
224 V A 0.8038
225 H A -0.2849
226 K A -1.4995
227 E A -0.3744
228 F A -0.0329
229 D A -2.2918
230 D A -2.4707
231 D A -2.3687
232 T A -0.7385
233 Y A 0.1650
234 D A 0.0000
235 N A -0.1590
236 D A -0.3929
237 I A 0.0000
238 A A 0.0000
239 L A 0.0000
240 L A 0.0000
241 Q A -0.2170
242 L A 0.0000
243 K A -1.8909
244 S A -0.6573
245 D A -1.6159
246 S A 0.0000
247 S A -0.4408
248 R A -1.8391
249 C A -0.2347
250 A A -0.4534
251 Q A -1.5426
252 E A -2.0877
253 S A -0.5675
254 S A 0.2040
255 V A 1.7683
256 V A 0.5486
257 R A 0.0000
258 T A -0.0374
259 V A 0.0000
260 C A 0.6128
261 L A 0.0000
262 P A -0.1280
263 P A -0.1215
264 A A -0.3267
265 D A -1.5433
266 L A 0.9498
267 Q A 0.2728
268 L A 0.7550
269 P A -0.5288
270 D A -1.8503
271 W A 0.0000
272 T A -0.0313
273 E A 0.0000
274 C A 0.0000
275 E A -0.2732
276 L A 0.0000
277 S A 0.0000
278 G A 0.0000
279 Y A 0.0000
280 G A -0.0789
281 K A 0.0000
282 H A -0.6628
283 E A -1.4890
284 A A 0.0434
285 L A 1.2789
286 S A 0.1439
287 P A -0.2711
288 F A 0.0000
289 Y A 0.7739
290 S A 0.0460
291 E A -0.5432
292 R A -1.8789
293 L A 0.0000
294 K A -0.3530
295 E A 0.0000
296 A A 0.0000
297 H A 0.0000
298 V A 0.0000
299 R A -1.3774
300 L A 0.0000
301 Y A 0.5263
302 P A -0.1885
303 S A -0.2801
304 S A -0.6101
305 R A -1.9289
306 C A 0.0000
307 T A -0.3717
308 S A -0.7488
309 Q A -1.2960
310 H A -0.5443
311 L A 0.0000
312 L A 1.1691
313 N A -1.1126
314 R A -1.1497
315 T A -0.2014
316 V A 0.1669
317 T A -0.3558
318 D A -1.7986
319 N A 0.0000
320 M A 0.0000
321 L A 0.0000
322 C A 0.0000
323 A A 0.0000
324 G A 0.0000
325 D A -0.2911
326 T A -0.4562
327 R A -1.8731
328 S A -0.2809
329 G A -0.2134
330 G A -0.5269
331 P A -0.5393
332 Q A -1.1326
333 A A -0.2316
334 N A 0.1180
335 L A 1.4818
336 H A 0.1034
337 D A -0.2906
338 A A 0.0217
339 C A 0.1207
340 Q A -0.5661
341 G A 0.0000
342 D A 0.0000
343 S A -0.0324
344 G A 0.0000
345 G A 0.0000
346 P A -0.0469
347 L A 0.0000
348 V A 0.1838
349 C A 0.0000
350 L A 0.1077
351 N A -0.6400
352 D A -1.9378
353 G A -0.8919
354 R A -0.6135
355 M A 0.0305
356 T A 0.0000
357 L A 0.0000
358 V A 0.1727
359 G A 0.0000
360 I A 0.0000
361 I A 0.0000
362 S A -0.0632
363 W A 0.0000
364 G A -0.0823
365 L A 0.0000
366 G A 0.0000
367 C A 0.6737
368 G A -0.4013
369 Q A -1.5498
370 K A -2.0494
371 D A -1.6495
372 V A 0.0000
373 P A -0.0421
374 G A 0.0000
375 V A 0.0000
376 Y A 0.0000
377 T A -0.0598
378 K A -0.2935
379 V A 0.0000
380 T A 0.0000
381 N A -0.3627
382 Y A 0.0000
383 L A 0.4364
384 D A 0.0000
385 W A 0.0000
386 I A 0.1140
387 R A -0.6747
388 D A -0.5896
389 N A -0.6608
390 M A 0.5298
391 R A -1.6684
392 P A -0.5871

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, -0.2746 in this case) is selected and presented in A3D results.


 

Laboratory of Theory of Biopolymers 2015