Project name: mutat4

Status: done

submitted: 2017-03-16 08:51:42, status changed: 2017-03-16 11:21:53
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Chain sequence(s) A: TPIFAPGENCSPAWGAAPAAYDAADTHLRILGKPVMERWETPYMHALAAAASSKGGRVLEVGFGMAIAASKVQEAPIDEHWIIECNDGVFQRLRDWAPRQTHKVIPLKGLWEDVAPTLPDGHFDGILYDTYPLSEETWHTHQFNFIKNHAYRLLKPGGVLTYCNLTSWGELMKSKYSDITDMFEETQVPALLEAGFRRENIRTEVMANSPPADCRYYAFPQMITPLVTKS
Distance of aggregation 5 Å
Dynamic mode Yes
Show buried residues

Minimal score value
-2.3201
Maximal score value
2.3383
Average score
-0.3323
Total score value
-76.4389

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
7 T A 0.0000
8 P A 0.1899
9 I A 2.3383
10 F A 2.3098
11 A A 0.0000
12 P A -0.5756
13 G A -0.8389
14 E A -2.1618
15 N A -1.6001
16 C A -0.1048
17 S A -0.2035
18 P A -0.2815
19 A A 0.0045
20 W A 0.0562
21 G A -0.4289
22 A A -0.0271
23 A A 0.0000
24 P A -0.2535
25 A A -0.0306
26 A A 0.1408
27 Y A 0.3123
28 D A -1.1299
29 A A -0.2925
30 A A -0.1074
31 D A -0.8445
32 T A 0.0000
33 H A -0.1544
34 L A 0.0000
35 R A -0.8353
36 I A 0.0000
37 L A 0.5199
38 G A -0.3892
39 K A -0.2683
40 P A 0.0000
41 V A 0.0000
42 M A 0.0000
43 E A -0.5716
44 R A -1.2781
45 W A 0.0000
46 E A -0.2603
47 T A -0.1087
48 P A -0.0471
49 Y A 0.0000
50 M A 0.0000
51 H A -0.5425
52 A A -0.0811
53 L A 0.0000
54 A A 0.0000
55 A A 0.0593
56 A A 0.0000
57 A A 0.0000
58 S A -0.0820
59 S A -0.2884
60 K A -1.0402
61 G A -0.5569
62 G A -0.3793
63 R A -1.2136
64 V A 0.0000
65 L A 0.0000
66 E A -0.2229
67 V A 0.0000
68 G A 0.0000
69 F A 0.0000
70 G A -0.0551
71 M A 0.0000
72 A A 0.0000
73 I A 0.0000
74 A A 0.0000
75 A A -0.0658
76 S A -0.2063
77 K A -0.5676
78 V A 0.0000
79 Q A -0.7717
80 E A -1.8927
81 A A -0.3159
82 P A -0.2466
83 I A 0.0000
84 D A -1.8348
85 E A -0.5958
86 H A -0.1284
87 W A 0.2045
88 I A 0.0000
89 I A 0.0000
90 E A 0.0000
91 C A 0.1923
92 N A 0.0000
93 D A -1.8226
94 G A -0.5152
95 V A 0.0000
96 F A 0.0688
97 Q A -1.1457
98 R A 0.0000
99 L A 0.0192
100 R A -1.3708
101 D A -1.4931
102 W A 0.0112
103 A A -0.0324
104 P A -0.5935
105 R A -1.9454
106 Q A -0.6457
107 T A -0.3147
108 H A -1.2949
109 K A -1.8122
110 V A 0.1380
111 I A 0.8938
112 P A 0.1057
113 L A 0.1193
114 K A -1.4061
115 G A -0.4655
116 L A 0.0000
117 W A 0.0000
118 E A -2.1347
119 D A -2.1096
120 V A 0.0000
121 A A -0.0114
122 P A -0.2629
123 T A -0.0648
124 L A 0.0666
125 P A -0.4435
126 D A -1.3888
127 G A -0.9050
128 H A -1.0424
129 F A -0.0362
130 D A -0.2092
131 G A 0.0000
132 I A 0.0000
133 L A 0.0000
134 Y A 0.0000
135 D A -0.1924
136 T A 0.0000
137 Y A 0.0000
138 P A -0.0127
139 L A 0.1523
140 S A -0.2655
141 E A -0.8511
142 E A -1.9430
143 T A -0.3982
144 W A 0.0000
145 H A -0.4422
146 T A -0.2972
147 H A -0.2640
148 Q A 0.0000
149 F A 0.0425
150 N A -1.1153
151 F A 0.0000
152 I A 0.0000
153 K A -1.1124
154 N A -1.5373
155 H A -1.0504
156 A A 0.0000
157 Y A 0.0000
158 R A -1.5954
159 L A 0.0365
160 L A 0.0000
161 K A -1.3259
162 P A -0.5206
163 G A -0.3316
164 G A 0.0000
165 V A 0.1848
166 L A 0.0000
167 T A 0.0000
168 Y A 0.0000
169 C A 0.0000
170 N A 0.0000
171 L A 0.1555
172 T A 0.0000
173 S A 0.0000
174 W A 0.0000
175 G A -0.2803
176 E A -0.7799
177 L A 0.0498
178 M A -0.0844
179 K A -1.7108
180 S A -0.8272
181 K A -1.4180
182 Y A 0.5054
183 S A -0.2125
184 D A -1.1371
185 I A 0.0000
186 T A -0.3461
187 D A -1.8291
188 M A -0.0799
189 F A 0.0000
190 E A -2.0127
191 E A -1.4312
192 T A -0.2948
193 Q A -0.1882
194 V A 0.0990
195 P A -0.1891
196 A A -0.0097
197 L A 0.0000
198 L A 0.1393
199 E A -1.7337
200 A A 0.0000
201 G A -0.1742
202 F A 0.0000
203 R A -2.1947
204 R A -2.3201
205 E A -1.1243
206 N A -0.5657
207 I A 0.5612
208 R A -0.9144
209 T A -0.3076
210 E A -0.2055
211 V A 1.7688
212 M A 0.8502
213 A A -0.0443
214 N A -0.2754
215 S A -0.2608
216 P A 0.0000
217 P A -0.2538
218 A A -0.2438
219 D A -0.9381
220 C A 0.1865
221 R A -1.6771
222 Y A -0.1928
223 Y A 0.0000
224 A A 0.0189
225 F A 0.0000
226 P A -0.3481
227 Q A -1.2153
228 M A 0.0000
229 I A 0.0000
230 T A 0.0000
231 P A 0.0000
232 L A 0.0000
233 V A 0.0000
234 T A -0.0238
235 K A -0.2311
236 S A -0.2617

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, -0.3323 in this case) is selected and presented in A3D results.


 

Laboratory of Theory of Biopolymers 2015