Project name: l285h [mutate: LA285H]

Status: done

submitted: 2017-05-19 14:47:24, status changed: 2017-05-19 17:37:43
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Chain sequence(s) A: MRSGSHHHHHHRSDITSLYKKAGSAAAPFTMENLYFQSYQGNSDCYFGNGSAYRGTHSLTESGASCLPWNSMILIGKVYTAQNPSAQALGLGKHNYCRNPDGDAKPWCHVLKNRRLTWEYCDVPSCSTCGLRQYSQPQFRIKGGLFADIASHPWQAAIFAKHRRSPGERFLCGGILISSCWILSAAHCFQERFPPHHLTVILGRTYRVVPGEEEQKFEVEKYIVHKEFDDDTYDNDIALLQLKSDSSRCAQESSVVRTVCLPPADLQLPDWTECELSGYGKHEALSPFYSERLKEAHVRLYPSSRCTSQHLLNRTVTDNMLCAGDTRSGGPQANLHDACQGDSGGPLVCLNDGRMTLVGIISWGLGCGQKDVPGVYTKVTNYLDWIRDNMRP
Distance of aggregation 5 Å
Dynamic mode Yes
Mutated residues LA285H
Energy difference between WD and mutated (by FoldX) 1.01365 kcal/mol
Show buried residues

Minimal score value
-2.4919
Maximal score value
2.156
Average score
-0.2756
Total score value
-108.0227

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 0.7168
2 R A -1.6902
3 S A -0.7020
4 G A -0.5423
5 S A -0.4103
6 H A -0.7017
7 H A -1.1464
8 H A -0.7795
9 H A -1.2383
10 H A -1.3459
11 H A -1.5105
12 R A -2.0445
13 S A -0.5982
14 D A -0.7014
15 I A 0.4653
16 T A -0.0010
17 S A -0.0580
18 L A 0.8751
19 Y A 1.4243
20 K A 0.0000
21 K A -0.3119
22 A A -0.0544
23 G A -0.2777
24 S A 0.0000
25 A A 0.0000
26 A A -0.0077
27 A A 0.0085
28 P A 0.3488
29 F A 2.0151
30 T A 0.3674
31 M A 0.3997
32 E A -1.8878
33 N A -1.1317
34 L A 1.1765
35 Y A 1.2503
36 F A 1.8484
37 Q A -0.8529
38 S A -0.1949
39 Y A 0.2040
40 Q A 0.0000
41 G A -0.6915
42 N A -1.3652
43 S A -0.5749
44 D A -1.6276
45 C A -0.0476
46 Y A 1.1969
47 F A 1.7779
48 G A 0.0524
49 N A -0.6967
50 G A -0.2546
51 S A -0.1765
52 A A 0.0124
53 Y A 0.0314
54 R A -0.7284
55 G A -0.2057
56 T A -0.1566
57 H A -0.4942
58 S A 0.0264
59 L A 1.5138
60 T A 0.0000
61 E A -0.4276
62 S A -0.3612
63 G A -0.5321
64 A A -0.0822
65 S A -0.1789
66 C A 0.2028
67 L A 0.5182
68 P A -0.1036
69 W A -0.1485
70 N A -1.2633
71 S A -0.1184
72 M A 1.5588
73 I A 2.1560
74 L A 0.0000
75 I A 1.2706
76 G A -0.3422
77 K A -1.7243
78 V A 0.0292
79 Y A 0.1339
80 T A -0.3381
81 A A 0.0162
82 Q A -0.3319
83 N A -1.0827
84 P A -0.4616
85 S A -0.2525
86 A A -0.0184
87 Q A 0.0000
88 A A 0.0374
89 L A 0.1808
90 G A 0.0160
91 L A 0.3533
92 G A -0.3504
93 K A -1.9204
94 H A -1.3332
95 N A -0.6897
96 Y A 0.0000
97 C A 0.0000
98 R A 0.0000
99 N A -0.1609
100 P A 0.0000
101 D A -1.4170
102 G A -0.5519
103 D A -0.8239
104 A A -0.1473
105 K A 0.0000
106 P A -0.0329
107 W A 0.0000
108 C A 0.0000
109 H A -0.1153
110 V A 0.7597
111 L A 0.9161
112 K A -1.7548
113 N A -1.9046
114 R A -2.4082
115 R A -1.8910
116 L A 1.2986
117 T A 0.3360
118 W A 0.4592
119 E A -0.2180
120 Y A 0.1101
121 C A 0.0000
122 D A -1.7157
123 V A 0.0034
124 P A -0.1879
125 S A -0.0854
126 C A 0.1682
127 S A 0.0000
128 T A 0.0000
129 C A 0.0000
130 G A -0.1903
131 L A 0.0000
132 R A -2.0269
133 Q A -1.4287
134 Y A -0.0601
135 S A -0.2413
136 Q A -1.2571
137 P A -0.6692
138 Q A -0.7635
139 F A 1.3968
140 R A -1.1851
141 I A 0.9393
142 K A -1.4209
143 G A -0.4323
144 G A -0.2584
145 L A 0.6043
146 F A 1.9959
147 A A 0.0000
148 D A -1.7511
149 I A -0.1218
150 A A 0.0719
151 S A -0.0845
152 H A -0.1496
153 P A -0.0547
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 0.0000
160 A A 0.0000
161 K A -1.9078
162 H A -1.3460
163 R A -0.8907
164 R A -1.4675
165 S A -0.4337
166 P A -0.3538
167 G A -0.6659
168 E A -0.9829
169 R A -0.4797
170 F A 0.0000
171 L A 0.1500
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 0.0000
179 S A -0.1868
180 C A 0.0774
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 -0.1282
188 C A 0.0000
189 F A 0.2643
190 Q A -1.4259
191 E A -2.3265
192 R A -1.8745
193 F A -0.0289
194 P A -0.0372
195 P A -0.4499
196 H A -1.1444
197 H A -0.7386
198 L A 0.0000
199 T A -0.0400
200 V A 0.0000
201 I A 0.2002
202 L A 0.0000
203 G A -0.1035
204 R A 0.0000
205 T A 0.0000
206 Y A 0.8454
207 R A -1.5383
208 V A 0.1960
209 V A 0.3648
210 P A -0.2823
211 G A -0.8395
212 E A -2.1022
213 E A -1.6902
214 E A -0.9420
215 Q A -0.5794
216 K A -1.7249
217 F A 0.0000
218 E A -0.9197
219 V A 0.0000
220 E A -1.8834
221 K A -1.8020
222 Y A -0.0437
223 I A 0.4416
224 V A 0.7046
225 H A -0.2073
226 K A -0.4848
227 E A 0.0000
228 F A 1.5776
229 D A -1.6413
230 D A -2.4919
231 D A -2.1050
232 T A -0.3287
233 Y A 0.0000
234 D A -0.2062
235 N A -0.1994
236 D A 0.0000
237 I A 0.2491
238 A A 0.0000
239 L A 0.0000
240 L A 0.0000
241 Q A -0.0884
242 L A -0.1922
243 K A -1.6779
244 S A -0.4404
245 D A -0.3972
246 S A 0.0000
247 S A -0.4590
248 R A -1.8717
249 C A -0.2705
250 A A -0.2125
251 Q A -1.4597
252 E A -2.0039
253 S A -0.4247
254 S A -0.1808
255 V A 0.1863
256 V A 0.0000
257 R A -1.0021
258 T A -0.2200
259 V A 0.0000
260 C A 0.4898
261 L A 0.0000
262 P A -0.2028
263 P A -0.1553
264 A A 0.1463
265 D A 0.1271
266 L A 0.0000
267 Q A -0.3504
268 L A 0.5335
269 P A -0.4640
270 D A -1.8369
271 W A 0.0000
272 T A -0.1179
273 E A -0.2696
274 C A 0.0000
275 E A 0.0000
276 L A 0.0000
277 S A -0.0509
278 G A 0.0000
279 Y A 0.0000
280 G A 0.0752
281 K A 0.0000
282 H A -0.6978
283 E A -1.8847
284 A A -0.5619
285 H A -0.6916 mutated: LA285H
286 S A -0.2991
287 P A -0.2088
288 F A 0.6102
289 Y A 1.3778
290 S A -0.1156
291 E A -1.9230
292 R A -1.0539
293 L A 0.0000
294 K A -0.2581
295 E A -0.2649
296 A A 0.0000
297 H A -0.0969
298 V A 0.0000
299 R A -0.7363
300 L A 0.0346
301 Y A 0.2019
302 P A -0.2336
303 S A -0.1838
304 S A -0.4903
305 R A -1.6697
306 C A 0.0000
307 T A -0.1004
308 S A -0.3099
309 Q A -0.5426
310 H A -0.1686
311 L A 0.0000
312 L A 1.0078
313 N A -1.2827
314 R A -1.4488
315 T A -0.1710
316 V A 0.3025
317 T A -0.1879
318 D A -0.9881
319 N A -0.2703
320 M A 0.1441
321 L A 0.3039
322 C A 0.0000
323 A A 0.0000
324 G A -0.1968
325 D A -0.8026
326 T A 0.0000
327 R A -1.3256
328 S A -0.3413
329 G A -0.5536
330 G A -0.7389
331 P A -0.5683
332 Q A -1.2908
333 A A -0.3415
334 N A -0.5804
335 L A 1.3659
336 H A 0.0000
337 D A -0.3091
338 A A -0.0527
339 C A 0.0000
340 Q A -0.3887
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 -0.0259
347 L A 0.0000
348 V A 0.0000
349 C A 0.0000
350 L A 0.0000
351 N A -0.5041
352 D A -1.9082
353 G A -1.0368
354 R A -1.3396
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 -0.0005
363 W A 0.0396
364 G A -0.4064
365 L A 0.0372
366 G A -0.4112
367 C A -0.0587
368 G A -0.6745
369 Q A -1.4058
370 K A -0.9925
371 D A -0.8964
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 -0.0075
378 K A 0.0000
379 V A 0.1733
380 T A -0.0494
381 N A -0.3755
382 Y A 0.0000
383 L A 0.6795
384 D A 0.0000
385 W A 0.0000
386 I A 0.0000
387 R A -0.2723
388 D A 0.0000
389 N A -0.1411
390 M A 0.7423
391 R A -1.3952
392 P A -0.5308

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, -0.2756 in this case) is selected and presented in A3D results.


 

Laboratory of Theory of Biopolymers 2015