Project name: l285t [mutate: LA285T]

Status: done

submitted: 2017-05-19 14:49:13, status changed: 2017-05-19 17:37:36
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Chain sequence(s) A: MRSGSHHHHHHRSDITSLYKKAGSAAAPFTMENLYFQSYQGNSDCYFGNGSAYRGTHSLTESGASCLPWNSMILIGKVYTAQNPSAQALGLGKHNYCRNPDGDAKPWCHVLKNRRLTWEYCDVPSCSTCGLRQYSQPQFRIKGGLFADIASHPWQAAIFAKHRRSPGERFLCGGILISSCWILSAAHCFQERFPPHHLTVILGRTYRVVPGEEEQKFEVEKYIVHKEFDDDTYDNDIALLQLKSDSSRCAQESSVVRTVCLPPADLQLPDWTECELSGYGKHEALSPFYSERLKEAHVRLYPSSRCTSQHLLNRTVTDNMLCAGDTRSGGPQANLHDACQGDSGGPLVCLNDGRMTLVGIISWGLGCGQKDVPGVYTKVTNYLDWIRDNMRP
Distance of aggregation 5 Å
Dynamic mode Yes
Mutated residues LA285T
Energy difference between WD and mutated (by FoldX) 0.912628 kcal/mol
Show buried residues

Minimal score value
-2.4338
Maximal score value
2.164
Average score
-0.2611
Total score value
-102.3392

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 0.2600
2 R A -1.7590
3 S A -0.7051
4 G A -0.3801
5 S A 0.0000
6 H A -1.1326
7 H A -1.2217
8 H A -0.6485
9 H A -0.8865
10 H A -1.2487
11 H A -1.3499
12 R A -0.9371
13 S A -0.4342
14 D A -0.3727
15 I A 0.7476
16 T A 0.0851
17 S A 0.0367
18 L A 1.7216
19 Y A 1.2887
20 K A -0.4926
21 K A 0.0000
22 A A 0.0433
23 G A -0.0604
24 S A 0.0000
25 A A 0.0000
26 A A 0.2483
27 A A 0.0610
28 P A 0.0000
29 F A 1.9301
30 T A 0.4697
31 M A 0.7086
32 E A -1.8644
33 N A -1.5524
34 L A 0.3211
35 Y A 1.1712
36 F A 0.2171
37 Q A -1.1787
38 S A -0.2697
39 Y A 0.0000
40 Q A 0.0000
41 G A -0.6079
42 N A -1.3430
43 S A 0.0000
44 D A -0.5573
45 C A 0.2586
46 Y A 1.6681
47 F A 2.1640
48 G A 0.0000
49 N A -0.4177
50 G A -0.2561
51 S A -0.1200
52 A A 0.0923
53 Y A 0.2456
54 R A -1.5864
55 G A -0.3784
56 T A -0.1214
57 H A -0.2841
58 S A -0.1633
59 L A 0.4853
60 T A 0.0000
61 E A -1.9074
62 S A -0.6323
63 G A -0.6939
64 A A -0.0881
65 S A -0.2074
66 C A 0.0000
67 L A 0.0000
68 P A -0.2549
69 W A 0.0000
70 N A -1.1621
71 S A 0.0181
72 M A 1.4360
73 I A 1.1278
74 L A 0.7533
75 I A 2.1448
76 G A 0.1508
77 K A -0.7384
78 V A 0.0000
79 Y A 0.1705
80 T A 0.0089
81 A A -0.2242
82 Q A -1.3636
83 N A -1.1426
84 P A 0.0000
85 S A -0.1551
86 A A -0.1013
87 Q A -0.1448
88 A A 0.0253
89 L A 0.2763
90 G A 0.2844
91 L A 0.7002
92 G A -0.4436
93 K A -1.7664
94 H A -0.5911
95 N A -0.7690
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 -0.6620
102 G A -0.6405
103 D A -0.5134
104 A A -0.0597
105 K A 0.0000
106 P A -0.0429
107 W A 0.0000
108 C A 0.0000
109 H A 0.0000
110 V A 0.3308
111 L A 0.0475
112 K A -1.8913
113 N A -1.8997
114 R A -2.3618
115 R A -2.0992
116 L A 0.1530
117 T A 0.0921
118 W A 0.0667
119 E A -0.2678
120 Y A 0.1470
121 C A 0.0000
122 D A -1.6897
123 V A 0.1260
124 P A -0.1061
125 S A -0.1129
126 C A 0.0667
127 S A -0.0067
128 T A -0.0120
129 C A 0.0000
130 G A -0.2828
131 L A 0.0000
132 R A -1.9495
133 Q A -0.9010
134 Y A 0.0000
135 S A -0.1818
136 Q A -0.6120
137 P A -0.5634
138 Q A -0.7065
139 F A 1.4609
140 R A -1.1757
141 I A 1.2329
142 K A -1.4003
143 G A -0.5200
144 G A -0.2171
145 L A 0.6578
146 F A 2.0050
147 A A 0.0000
148 D A -0.6820
149 I A 0.0511
150 A A 0.0749
151 S A -0.1034
152 H A -0.1188
153 P A -0.0690
154 W A 0.0000
155 Q A -0.2017
156 A A 0.0000
157 A A 0.0152
158 I A 0.0000
159 F A 0.2685
160 A A 0.0000
161 K A -0.6921
162 H A -1.4123
163 R A -2.3256
164 R A -1.9678
165 S A -0.4362
166 P A -0.3459
167 G A -0.6055
168 E A -0.6481
169 R A -0.3738
170 F A 0.1636
171 L A 0.0000
172 C A 0.0000
173 G A -0.0447
174 G A 0.0000
175 I A 0.0000
176 L A 0.0000
177 I A 0.0000
178 S A -0.0624
179 S A -0.0894
180 C A 0.1281
181 W A 0.2353
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 -0.1711
188 C A 0.0000
189 F A 0.0000
190 Q A -0.4974
191 E A -2.0725
192 R A -1.0237
193 F A 1.7010
194 P A 0.2630
195 P A -0.4462
196 H A -1.2116
197 H A -0.5628
198 L A 0.0000
199 T A 0.0173
200 V A 0.0000
201 I A 0.1558
202 L A 0.0000
203 G A -0.1286
204 R A -0.2966
205 T A -0.1122
206 Y A 0.0501
207 R A -0.9240
208 V A 1.7874
209 V A 1.8597
210 P A -0.1674
211 G A -0.5106
212 E A -1.3884
213 E A -2.3453
214 E A -2.1563
215 Q A -0.8372
216 K A -1.7021
217 F A 0.0000
218 E A -0.5434
219 V A 0.0000
220 E A -1.3681
221 K A -1.9551
222 Y A -0.0941
223 I A 0.6744
224 V A 1.7875
225 H A 0.0000
226 K A -1.0540
227 E A -0.3580
228 F A 0.0063
229 D A -2.0420
230 D A -2.4338
231 D A -2.1174
232 T A -0.2867
233 Y A 0.1667
234 D A -0.2348
235 N A 0.0000
236 D A 0.0000
237 I A 0.0000
238 A A 0.0000
239 L A 0.0000
240 L A 0.0000
241 Q A -0.0919
242 L A -0.1648
243 K A -1.6995
244 S A -0.6491
245 D A -0.8216
246 S A 0.0000
247 S A -0.4079
248 R A -1.9834
249 C A -0.3898
250 A A -0.4416
251 Q A -1.7539
252 E A -2.0268
253 S A 0.0000
254 S A -0.0872
255 V A 0.6866
256 V A 0.0000
257 R A -0.2382
258 T A -0.0626
259 V A 0.0000
260 C A 0.7608
261 L A 0.2758
262 P A -0.0635
263 P A 0.0000
264 A A -0.3157
265 D A -1.6498
266 L A 0.1793
267 Q A -0.9755
268 L A 0.2927
269 P A -0.4513
270 D A -1.7816
271 W A -0.0578
272 T A 0.0390
273 E A 0.0000
274 C A 0.0000
275 E A 0.0000
276 L A 0.0000
277 S A -0.0441
278 G A 0.0000
279 Y A 0.1359
280 G A -0.0542
281 K A 0.0000
282 H A -0.6552
283 E A -1.8736
284 A A -0.3863
285 T A -0.1092 mutated: LA285T
286 S A -0.2719
287 P A -0.2221
288 F A 0.4785
289 Y A 0.7089
290 S A -0.0123
291 E A -0.8229
292 R A -1.9331
293 L A 0.0000
294 K A -0.2397
295 E A 0.0000
296 A A 0.0000
297 H A -0.1076
298 V A 0.0000
299 R A -0.9665
300 L A 0.0000
301 Y A 1.2486
302 P A 0.0002
303 S A 0.1106
304 S A -0.5493
305 R A -1.8819
306 C A 0.0000
307 T A -0.0158
308 S A -0.2837
309 Q A -0.4647
310 H A -0.5171
311 L A 0.1573
312 L A -0.0461
313 N A -1.5873
314 R A -1.9750
315 T A -0.3144
316 V A 0.2197
317 T A -0.0602
318 D A -0.4230
319 N A -1.0694
320 M A 0.0067
321 L A 0.1972
322 C A 0.0000
323 A A 0.0000
324 G A 0.0285
325 D A -0.2674
326 T A -0.1670
327 R A -0.3464
328 S A -0.3565
329 G A -0.5367
330 G A -0.2899
331 P A -0.4985
332 Q A -1.2396
333 A A -0.3336
334 N A -0.2939
335 L A 1.3602
336 H A -0.1403
337 D A -0.2812
338 A A 0.0000
339 C A 0.0468
340 Q A -0.2839
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 -0.5161
352 D A -1.8863
353 G A -0.9983
354 R A -1.9028
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 0.0103
363 W A 0.1470
364 G A 0.0103
365 L A 0.2527
366 G A -0.0413
367 C A -0.0749
368 G A -0.6663
369 Q A -1.5593
370 K A -1.9062
371 D A 0.0000
372 V A 0.3047
373 P A 0.0000
374 G A 0.0000
375 V A 0.0000
376 Y A 0.0000
377 T A 0.0000
378 K A 0.0000
379 V A 0.1829
380 T A 0.0000
381 N A -0.1767
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 -0.6732
388 D A -1.2535
389 N A -0.4821
390 M A 0.0635
391 R A -1.8083
392 P A -0.5643

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, -0.2611 in this case) is selected and presented in A3D results.


 

Laboratory of Theory of Biopolymers 2015