Project name: l91k [mutate: LA91K]

Status: done

submitted: 2017-05-19 14:32:47, status changed: 2017-05-19 17:17:56
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Chain sequence(s) A: MRSGSHHHHHHRSDITSLYKKAGSAAAPFTMENLYFQSYQGNSDCYFGNGSAYRGTHSLTESGASCLPWNSMILIGKVYTAQNPSAQALGLGKHNYCRNPDGDAKPWCHVLKNRRLTWEYCDVPSCSTCGLRQYSQPQFRIKGGLFADIASHPWQAAIFAKHRRSPGERFLCGGILISSCWILSAAHCFQERFPPHHLTVILGRTYRVVPGEEEQKFEVEKYIVHKEFDDDTYDNDIALLQLKSDSSRCAQESSVVRTVCLPPADLQLPDWTECELSGYGKHEALSPFYSERLKEAHVRLYPSSRCTSQHLLNRTVTDNMLCAGDTRSGGPQANLHDACQGDSGGPLVCLNDGRMTLVGIISWGLGCGQKDVPGVYTKVTNYLDWIRDNMRP
Distance of aggregation 5 Å
Dynamic mode Yes
Mutated residues LA91K
Energy difference between WD and mutated (by FoldX) -0.180586 kcal/mol
Show buried residues

Minimal score value
-2.3943
Maximal score value
2.4094
Average score
-0.2794
Total score value
-109.517

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 0.7160
2 R A -1.6911
3 S A -0.5793
4 G A 0.0000
5 S A -0.4194
6 H A -1.0590
7 H A -0.5277
8 H A -1.2469
9 H A -1.2364
10 H A -0.6614
11 H A -0.5272
12 R A -1.8746
13 S A -0.7616
14 D A -1.7961
15 I A 0.0000
16 T A -0.0481
17 S A -0.1815
18 L A 0.1711
19 Y A -0.1541
20 K A -1.9090
21 K A -1.5260
22 A A -0.5109
23 G A -0.4698
24 S A 0.0150
25 A A 0.0000
26 A A 0.0117
27 A A 0.0067
28 P A 0.0000
29 F A 1.9288
30 T A 0.3589
31 M A 0.2083
32 E A -1.9420
33 N A -1.1267
34 L A 1.4169
35 Y A 1.0719
36 F A 1.2633
37 Q A -0.1903
38 S A -0.2515
39 Y A 0.0639
40 Q A -0.2280
41 G A -0.3558
42 N A -1.3043
43 S A -0.5210
44 D A -0.9777
45 C A 0.2485
46 Y A 1.7185
47 F A 2.1822
48 G A 0.2031
49 N A -0.3606
50 G A -0.1503
51 S A 0.0000
52 A A -0.1060
53 Y A 0.2091
54 R A -0.4027
55 G A -0.1677
56 T A -0.1565
57 H A -0.2691
58 S A 0.0357
59 L A 1.4754
60 T A 0.0000
61 E A -1.2794
62 S A -0.5394
63 G A -0.5008
64 A A -0.0965
65 S A -0.2089
66 C A 0.0000
67 L A 0.0000
68 P A -0.0512
69 W A 0.0000
70 N A -1.2892
71 S A -0.1443
72 M A 1.3196
73 I A 2.4094
74 L A 1.9001
75 I A 0.0000
76 G A -0.5571
77 K A -1.7102
78 V A 0.0021
79 Y A 0.0319
80 T A -0.0276
81 A A -0.1433
82 Q A -1.2832
83 N A -0.7971
84 P A -0.1358
85 S A -0.1217
86 A A -0.0660
87 Q A 0.0000
88 A A 0.0000
89 L A 0.7313
90 G A -0.2876
91 K A -1.7402 mutated: LA91K
92 G A -0.9928
93 K A -1.9105
94 H A -1.5377
95 N A -1.2389
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 -0.6340
102 G A -0.6149
103 D A -0.3441
104 A A -0.1475
105 K A -0.1929
106 P A -0.0698
107 W A 0.0000
108 C A 0.0000
109 H A 0.0000
110 V A 0.0000
111 L A 0.5185
112 K A -1.7810
113 N A -1.9325
114 R A -2.3636
115 R A -1.7442
116 L A 0.6178
117 T A 0.2825
118 W A 0.6306
119 E A -0.1045
120 Y A 0.0000
121 C A 0.0000
122 D A -1.7354
123 V A -0.0903
124 P A -0.1391
125 S A -0.0818
126 C A 0.0000
127 S A -0.0411
128 T A -0.0167
129 C A 0.0000
130 G A -0.3716
131 L A 0.0000
132 R A -2.0495
133 Q A -1.5144
134 Y A 0.0000
135 S A -0.2342
136 Q A -0.1833
137 P A -0.2448
138 Q A 0.1021
139 F A 1.4951
140 R A -1.1114
141 I A 1.5572
142 K A -0.4252
143 G A -0.3281
144 G A -0.1682
145 L A 1.6411
146 F A 2.1195
147 A A 0.0000
148 D A -0.9330
149 I A 0.0000
150 A A 0.0399
151 S A -0.1164
152 H A -0.1363
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 0.1975
160 A A -0.1008
161 K A -0.9404
162 H A -1.4550
163 R A -2.0726
164 R A -2.1367
165 S A -0.4700
166 P A -0.3483
167 G A -0.6463
168 E A -1.1033
169 R A -1.5138
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 -0.0780
179 S A -0.1205
180 C A 0.1484
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 -0.2341
188 C A 0.0000
189 F A 0.0511
190 Q A -1.2471
191 E A -2.1734
192 R A -1.3311
193 F A 0.0000
194 P A -0.2987
195 P A -0.5032
196 H A -1.0995
197 H A -0.4886
198 L A 0.0000
199 T A 0.0000
200 V A 0.0000
201 I A 0.0000
202 L A 0.0000
203 G A -0.0841
204 R A -0.1983
205 T A -0.0594
206 Y A 0.0000
207 R A -1.5103
208 V A 1.5082
209 V A 0.7307
210 P A -0.2559
211 G A -0.8006
212 E A -2.1253
213 E A -1.8880
214 E A -1.5554
215 Q A 0.0000
216 K A -0.6252
217 F A 0.0000
218 E A -0.7088
219 V A 0.0000
220 E A -1.3481
221 K A -1.8332
222 Y A 0.0119
223 I A 0.9345
224 V A 0.8540
225 H A -0.2334
226 K A -1.6507
227 E A -0.1907
228 F A 1.3240
229 D A -1.7853
230 D A -2.3943
231 D A -2.0876
232 T A -0.4610
233 Y A 0.2082
234 D A -0.3667
235 N A -0.2211
236 D A -0.4073
237 I A 0.0000
238 A A 0.0000
239 L A 0.0000
240 L A 0.0000
241 Q A -0.1750
242 L A -0.2835
243 K A -1.6768
244 S A -0.5041
245 D A -0.4337
246 S A 0.0000
247 S A -0.3614
248 R A -0.9620
249 C A 0.0000
250 A A -0.2679
251 Q A -1.5373
252 E A -2.0791
253 S A -0.7950
254 S A 0.0330
255 V A 0.6674
256 V A 0.0000
257 R A -0.6454
258 T A -0.1422
259 V A 0.0000
260 C A 0.2676
261 L A 0.0000
262 P A -0.1650
263 P A -0.2185
264 A A -0.1229
265 D A -0.5653
266 L A 0.2627
267 Q A -0.1376
268 L A 1.4172
269 P A -0.3525
270 D A -1.8178
271 W A -0.1763
272 T A -0.1331
273 E A -0.5518
274 C A 0.0000
275 E A 0.0000
276 L A 0.0000
277 S A -0.0222
278 G A 0.0000
279 Y A 0.0000
280 G A 0.0529
281 K A 0.0000
282 H A -0.5178
283 E A -1.6100
284 A A -0.1482
285 L A 0.4550
286 S A -0.0326
287 P A -0.0472
288 F A 0.0000
289 Y A 1.3009
290 S A 0.0322
291 E A -1.3739
292 R A -2.0364
293 L A 0.0000
294 K A -0.4332
295 E A 0.0000
296 A A -0.0449
297 H A 0.0000
298 V A 0.0000
299 R A -0.8353
300 L A 0.0000
301 Y A 0.0000
302 P A -0.2879
303 S A -0.2636
304 S A -0.4809
305 R A -1.3448
306 C A 0.0000
307 T A -0.1038
308 S A -0.3830
309 Q A -0.9686
310 H A -0.1564
311 L A 0.0000
312 L A 1.1200
313 N A -1.1435
314 R A -1.0185
315 T A -0.1182
316 V A 0.2326
317 T A -0.0485
318 D A -0.3771
319 N A -0.3087
320 M A 0.2370
321 L A 0.1923
322 C A 0.0000
323 A A 0.0000
324 G A 0.0000
325 D A 0.0000
326 T A -0.0203
327 R A 0.0000
328 S A -0.1406
329 G A -0.5582
330 G A -0.5847
331 P A -0.6713
332 Q A -1.2241
333 A A -0.4124
334 N A -1.0220
335 L A 1.3058
336 H A 0.0545
337 D A -0.8337
338 A A -0.1970
339 C A 0.0000
340 Q A -0.3197
341 G A -0.1413
342 D A -0.2016
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 -0.6467
352 D A -1.9444
353 G A -1.1002
354 R A -1.5204
355 M A 0.0000
356 T A -0.0500
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 -0.0116
363 W A 0.1055
364 G A 0.0360
365 L A 0.3952
366 G A -0.2880
367 C A 0.4327
368 G A -0.4115
369 Q A -0.6714
370 K A -1.7827
371 D A -0.5007
372 V A 0.1558
373 P A 0.0000
374 G A 0.0000
375 V A 0.0000
376 Y A 0.0000
377 T A -0.0526
378 K A -0.2463
379 V A 0.0000
380 T A 0.0000
381 N A -0.2329
382 Y A 0.0000
383 L A 0.0000
384 D A -0.2352
385 W A 0.0800
386 I A 0.0000
387 R A -0.5974
388 D A -1.7621
389 N A -0.6298
390 M A 0.0140
391 R A -1.8198
392 P A -0.6479

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, -0.2794 in this case) is selected and presented in A3D results.


 

Laboratory of Theory of Biopolymers 2015