Project name: f415e0eba8864bf [mutate: FA201Y]

Status: done

submitted: 2017-03-11 14:45:43, status changed: 2017-03-11 17:05:57
Settings
Chain sequence(s) A: PLFAPGEDCGPAWRAAPAAYDTSDTHLQILGKPVMERWETPYMHSLAAAAASRGGRVLEVGFGMAIAASRVQQAPIKEHWIIECNDGVFQRLQNWALKQPHKVVPLKGLWEEVAPTLPDGHFDGILYDTYPLSEETWHTHQFNFIKTHAFRLLKPGGILTYCNLTSWGELMKSKYTDITAMFEETQVPALLEAGFQRENICTEVMALVPPADCRYYAFPQMITPLVTKH
Distance of aggregation 5 Å
Dynamic mode Yes
Mutated residues FA201Y
Energy difference between WD and mutated (by FoldX) 0.0613034 kcal/mol
Show buried residues

Minimal score value
-2.1542
Maximal score value
1.8398
Average score
-0.2561
Total score value
-58.6476

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 P A 0.1495
8 L A 1.5219
9 F A 0.0000
10 A A 0.0000
11 P A -0.2725
12 G A -0.2218
13 E A -0.7727
14 D A -1.8715
15 C A 0.0000
16 G A -0.3586
17 P A -0.2596
18 A A -0.0226
19 W A 0.0000
20 R A -1.8356
21 A A -0.2804
22 A A 0.0094
23 P A -0.1474
24 A A 0.0000
25 A A -0.0318
26 Y A 0.0000
27 D A -0.7955
28 T A -0.2434
29 S A -0.4457
30 D A -1.2741
31 T A 0.0000
32 H A -0.2854
33 L A 0.0000
34 Q A -0.7130
35 I A 0.0000
36 L A 1.4638
37 G A -0.3477
38 K A -1.0330
39 P A -0.4414
40 V A 0.0000
41 M A 0.0000
42 E A -0.4828
43 R A -0.6134
44 W A 0.0000
45 E A -1.8199
46 T A 0.0000
47 P A -0.2836
48 Y A 0.0000
49 M A 0.0000
50 H A -0.2817
51 S A -0.0752
52 L A 0.0000
53 A A 0.0000
54 A A 0.0542
55 A A 0.0000
56 A A 0.0000
57 A A -0.0220
58 S A -0.5312
59 R A -1.8983
60 G A -0.4911
61 G A -0.3449
62 R A -0.7703
63 V A 0.0000
64 L A 0.0000
65 E A 0.0000
66 V A 0.0000
67 G A 0.0000
68 F A 0.0000
69 G A 0.0000
70 M A 0.0000
71 A A 0.0072
72 I A 0.0000
73 A A 0.0000
74 A A 0.0000
75 S A -0.2147
76 R A -1.0579
77 V A 0.0000
78 Q A -0.3903
79 Q A -1.3189
80 A A -0.2106
81 P A -0.2605
82 I A 0.0000
83 K A -1.8105
84 E A -1.0054
85 H A 0.0000
86 W A 0.2274
87 I A 0.0000
88 I A 0.0000
89 E A -0.3734
90 C A 0.0000
91 N A 0.0000
92 D A -1.7252
93 G A -0.5472
94 V A 0.0000
95 F A 0.1120
96 Q A -1.4686
97 R A -2.1542
98 L A 0.0000
99 Q A -0.5131
100 N A -0.8550
101 W A 0.4617
102 A A 0.0000
103 L A 1.1387
104 K A -1.6330
105 Q A -1.5619
106 P A -0.4941
107 H A -0.5105
108 K A -1.6497
109 V A 0.2291
110 V A 0.7616
111 P A 0.0820
112 L A -0.0775
113 K A -1.6419
114 G A 0.0000
115 L A 0.9785
116 W A 0.0000
117 E A -1.6955
118 E A -2.0928
119 V A 0.0000
120 A A 0.0000
121 P A -0.4521
122 T A -0.1150
123 L A 0.0000
124 P A -0.4547
125 D A -1.8615
126 G A -0.6568
127 H A -0.2977
128 F A 0.0000
129 D A -0.4570
130 G A 0.0000
131 I A 0.0000
132 L A 0.0000
133 Y A 0.0000
134 D A 0.0000
135 T A 0.0000
136 Y A 0.0000
137 P A 0.0000
138 L A 0.0000
139 S A 0.0000
140 E A -1.4965
141 E A -2.0463
142 T A -0.3457
143 W A 0.0000
144 H A -0.3028
145 T A -0.1256
146 H A -0.1070
147 Q A 0.0000
148 F A 1.0943
149 N A 0.0000
150 F A 0.0000
151 I A 0.0000
152 K A -1.2540
153 T A -0.2959
154 H A -0.1908
155 A A 0.0000
156 F A 0.3713
157 R A -1.6982
158 L A 0.0000
159 L A 0.0000
160 K A -1.2198
161 P A -0.4900
162 G A -0.3075
163 G A 0.0000
164 I A 0.0000
165 L A 0.0000
166 T A 0.0000
167 Y A 0.0000
168 C A 0.0000
169 N A 0.0000
170 L A 0.0000
171 T A 0.0000
172 S A -0.0204
173 W A 0.0000
174 G A 0.0000
175 E A -0.6450
176 L A 0.3842
177 M A 0.0000
178 K A -1.3832
179 S A -0.6214
180 K A -0.7806
181 Y A 1.1188
182 T A -0.1189
183 D A -1.5815
184 I A 0.0000
185 T A -0.0076
186 A A -0.2393
187 M A 0.1439
188 F A 0.0305
189 E A -1.5317
190 E A -2.0162
191 T A -0.3759
192 Q A -0.0372
193 V A 1.2380
194 P A 0.2116
195 A A 0.0000
196 L A 0.0000
197 L A 1.3440
198 E A -0.4845
199 A A 0.0000
200 G A -0.2144
201 Y A 0.0000 mutated: FA201Y
202 Q A -1.4201
203 R A -2.1105
204 E A -1.0066
205 N A -0.9892
206 I A 1.8398
207 C A 0.6941
208 T A -0.1009
209 E A -0.1820
210 V A 1.7062
211 M A 0.4827
212 A A 0.0733
213 L A 0.5874
214 V A 1.8111
215 P A 0.2909
216 P A -0.0318
217 A A -0.0694
218 D A -0.6941
219 C A 0.0000
220 R A -1.7770
221 Y A 0.0219
222 Y A 0.0000
223 A A 0.0302
224 F A 0.0000
225 P A -0.1143
226 Q A -0.4193
227 M A 0.0000
228 I A 0.0000
229 T A 0.0000
230 P A 0.0000
231 L A 0.0000
232 V A 0.0000
233 T A -0.0725
234 K A -0.5016
235 H A -1.0663

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, -0.2561 in this case) is selected and presented in A3D results.


 

Laboratory of Theory of Biopolymers 2015