Project name: l312h [mutate: LA312H]

Status: done

submitted: 2017-05-19 14:37:38, status changed: 2017-05-19 17:23:15
Settings
Chain sequence(s) A: MRSGSHHHHHHRSDITSLYKKAGSAAAPFTMENLYFQSYQGNSDCYFGNGSAYRGTHSLTESGASCLPWNSMILIGKVYTAQNPSAQALGLGKHNYCRNPDGDAKPWCHVLKNRRLTWEYCDVPSCSTCGLRQYSQPQFRIKGGLFADIASHPWQAAIFAKHRRSPGERFLCGGILISSCWILSAAHCFQERFPPHHLTVILGRTYRVVPGEEEQKFEVEKYIVHKEFDDDTYDNDIALLQLKSDSSRCAQESSVVRTVCLPPADLQLPDWTECELSGYGKHEALSPFYSERLKEAHVRLYPSSRCTSQHLLNRTVTDNMLCAGDTRSGGPQANLHDACQGDSGGPLVCLNDGRMTLVGIISWGLGCGQKDVPGVYTKVTNYLDWIRDNMRP
Distance of aggregation 5 Å
Dynamic mode Yes
Mutated residues LA312H
Energy difference between WD and mutated (by FoldX) 0.264195 kcal/mol
Show buried residues

Minimal score value
-2.4251
Maximal score value
2.1906
Average score
-0.2805
Total score value
-109.9668

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 0.7002
2 R A -1.6797
3 S A -0.5460
4 G A -0.1588
5 S A -0.3493
6 H A -0.9910
7 H A -1.3214
8 H A -1.3714
9 H A -1.4837
10 H A -1.5211
11 H A -1.4134
12 R A -1.6427
13 S A -0.6096
14 D A -1.7581
15 I A -0.1336
16 T A -0.0557
17 S A -0.1018
18 L A 0.5408
19 Y A 0.4090
20 K A -0.5758
21 K A -0.6136
22 A A -0.1296
23 G A -0.4546
24 S A 0.0000
25 A A 0.0264
26 A A 0.3196
27 A A 0.0440
28 P A 0.0000
29 F A 1.9343
30 T A 0.4836
31 M A 0.6869
32 E A -1.8445
33 N A -1.4992
34 L A 0.0000
35 Y A 1.3500
36 F A 0.1609
37 Q A -0.9773
38 S A -0.3825
39 Y A -0.0409
40 Q A -0.4060
41 G A -0.4191
42 N A -1.2964
43 S A -0.3654
44 D A -0.3292
45 C A 0.0000
46 Y A 1.6461
47 F A 2.1826
48 G A 0.0928
49 N A -1.1116
50 G A -0.3116
51 S A -0.1632
52 A A 0.0820
53 Y A 0.3650
54 R A -0.8657
55 G A -0.2695
56 T A -0.1147
57 H A -0.1646
58 S A 0.0518
59 L A 0.7247
60 T A 0.0000
61 E A -0.4649
62 S A -0.2069
63 G A -0.3170
64 A A 0.0751
65 S A -0.1133
66 C A 0.0000
67 L A 0.0000
68 P A -0.0925
69 W A -0.0541
70 N A -1.2606
71 S A -0.1251
72 M A 1.4755
73 I A 2.1906
74 L A 0.0000
75 I A 0.5690
76 G A 0.1318
77 K A -0.6205
78 V A 0.0000
79 Y A 1.2776
80 T A 0.1226
81 A A -0.1952
82 Q A -1.1150
83 N A -0.6244
84 P A -0.2129
85 S A -0.2235
86 A A -0.0982
87 Q A -0.4766
88 A A -0.0334
89 L A 0.2473
90 G A 0.0000
91 L A 0.2242
92 G A -0.7474
93 K A -1.7901
94 H A 0.0000
95 N A -0.6666
96 Y A 0.0000
97 C A 0.0000
98 R A 0.0000
99 N A -0.2088
100 P A 0.0000
101 D A -0.3878
102 G A -0.5746
103 D A -0.4040
104 A A 0.0000
105 K A -0.1906
106 P A 0.0000
107 W A 0.1508
108 C A 0.0000
109 H A 0.0000
110 V A 0.0000
111 L A 0.2729
112 K A -1.8220
113 N A -1.9330
114 R A -2.4251
115 R A -2.0970
116 L A 0.1084
117 T A 0.1167
118 W A 0.2291
119 E A -0.4697
120 Y A 0.0000
121 C A 0.0000
122 D A -0.3302
123 V A 0.4079
124 P A -0.0484
125 S A 0.0000
126 C A 0.0662
127 S A -0.0171
128 T A 0.0000
129 C A 0.0000
130 G A -0.1136
131 L A 0.0000
132 R A -2.0680
133 Q A -1.5429
134 Y A 0.0000
135 S A -0.3023
136 Q A -1.1611
137 P A -0.5432
138 Q A -0.8390
139 F A 1.3648
140 R A -1.2880
141 I A 0.4815
142 K A -1.5249
143 G A -0.4801
144 G A -0.2085
145 L A 0.9005
146 F A 2.0261
147 A A 0.0000
148 D A -1.7454
149 I A -0.0865
150 A A 0.0834
151 S A -0.0957
152 H A -0.1144
153 P A -0.0484
154 W A 0.0000
155 Q A -0.1155
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 -1.5793
162 H A -1.4136
163 R A -1.6299
164 R A -1.3151
165 S A -0.4098
166 P A -0.3614
167 G A -0.5682
168 E A -0.3786
169 R A -0.3421
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 -0.0885
179 S A -0.1981
180 C A 0.0908
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 -0.0846
188 C A 0.0000
189 F A 1.3437
190 Q A -0.2459
191 E A -0.8094
192 R A -1.6858
193 F A -0.1716
194 P A -0.1159
195 P A -0.4218
196 H A -1.0639
197 H A -0.4172
198 L A 0.0000
199 T A -0.0094
200 V A 0.0000
201 I A 0.0000
202 L A 0.0000
203 G A 0.0000
204 R A -0.3219
205 T A 0.0000
206 Y A -0.1918
207 R A -1.6663
208 V A 0.4781
209 V A 0.2731
210 P A -0.3144
211 G A -0.8453
212 E A -2.2207
213 E A -1.6146
214 E A -1.3920
215 Q A -0.7341
216 K A -1.4574
217 F A 0.0000
218 E A -0.8914
219 V A 0.0000
220 E A -0.8264
221 K A -1.7219
222 Y A 0.1671
223 I A 0.8186
224 V A 0.7293
225 H A -0.0320
226 K A -0.2801
227 E A 0.0000
228 F A 1.4373
229 D A -1.0056
230 D A -2.2329
231 D A -1.9478
232 T A -0.3529
233 Y A 0.4699
234 D A -0.1506
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 -0.1505
242 L A -0.1887
243 K A -1.6840
244 S A -0.4514
245 D A -0.3483
246 S A 0.0000
247 S A -0.5938
248 R A -1.8695
249 C A -0.5063
250 A A -0.2113
251 Q A -1.5586
252 E A -2.0571
253 S A -0.4044
254 S A -0.1796
255 V A 0.1748
256 V A 0.0000
257 R A -1.3936
258 T A -0.2693
259 V A 0.0000
260 C A 0.7610
261 L A 0.2810
262 P A -0.0455
263 P A -0.0653
264 A A -0.3165
265 D A -1.7152
266 L A -0.1926
267 Q A -0.4836
268 L A 1.2706
269 P A -0.3072
270 D A -1.8096
271 W A -0.0621
272 T A -0.0385
273 E A -0.3188
274 C A 0.0000
275 E A -0.2044
276 L A 0.0000
277 S A 0.0000
278 G A 0.0000
279 Y A 0.0000
280 G A -0.0658
281 K A 0.0000
282 H A -0.5357
283 E A -1.7559
284 A A -0.0495
285 L A 1.6261
286 S A 0.0456
287 P A -0.0031
288 F A 1.0138
289 Y A 0.4444
290 S A -0.0888
291 E A -0.3647
292 R A 0.0000
293 L A 0.1273
294 K A 0.0379
295 E A 0.0000
296 A A 0.0000
297 H A 0.0086
298 V A 0.0000
299 R A -0.9094
300 L A 0.1141
301 Y A 0.5477
302 P A -0.1934
303 S A -0.2872
304 S A -0.4863
305 R A -1.4112
306 C A -0.2388
307 T A -0.2349
308 S A -0.5232
309 Q A -1.4712
310 H A -1.2015
311 L A 0.0000
312 H A -1.2344 mutated: LA312H
313 N A -1.6146
314 R A -1.5326
315 T A -0.2080
316 V A 0.2393
317 T A -0.0209
318 D A 0.0000
319 N A -0.4276
320 M A 0.1187
321 L A 0.2077
322 C A 0.0000
323 A A 0.0000
324 G A -0.0835
325 D A -0.2112
326 T A -0.3379
327 R A -1.5860
328 S A -0.5627
329 G A -0.4548
330 G A -0.4600
331 P A -0.5353
332 Q A -1.2334
333 A A -0.3986
334 N A -1.1587
335 L A -0.0662
336 H A -0.9719
337 D A -0.4362
338 A A 0.0000
339 C A 0.2002
340 Q A -0.2014
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 0.0771
350 L A 0.0000
351 N A -0.8470
352 D A -1.9716
353 G A -0.9610
354 R A -0.9406
355 M A -0.0600
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 -0.0002
363 W A 0.0998
364 G A -0.2000
365 L A 0.0659
366 G A -0.2965
367 C A 0.5610
368 G A -0.5329
369 Q A -1.5974
370 K A -2.0143
371 D A -0.7688
372 V A 0.0859
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 -0.3277
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 0.0000
385 W A 0.0000
386 I A 0.0000
387 R A -0.3401
388 D A -0.6617
389 N A -0.5314
390 M A 0.6204
391 R A -1.7425
392 P A -0.5939

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, -0.2805 in this case) is selected and presented in A3D results.


 

Laboratory of Theory of Biopolymers 2015