Project name: b72f5a622b4a7e6 [mutate: LA37T]

Status: done

submitted: 2017-03-14 07:59:41, status changed: 2017-03-14 10:17:48
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Chain sequence(s) A: TPIFAPGENCSPAWGAAPAAYDAADTHLRILGKPVMERWETPYMHALAAAASSKGGRVLEVGFGMAIAASKVQEAPIDEHWIIECNDGVFQRLRDWAPRQTHKVIPLKGLWEDVAPTLPDGHFDGILYDTYPLSEETWHTHQFNFIKNHAFRLLKPGGVLTYCNLTSWGELMKSKYSDITIMFEETQVPALLEAGFRRENIRTEVMALVPPADCRYYAFPQMITPLVTK
Distance of aggregation 5 Å
Dynamic mode Yes
Mutated residues LA37T
Energy difference between WD and mutated (by FoldX) 1.99288 kcal/mol
Show buried residues

Minimal score value
-2.3615
Maximal score value
2.0666
Average score
-0.2685
Total score value
-61.4815

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 -0.1202
8 P A -0.2019
9 I A 0.3440
10 F A 0.3145
11 A A 0.0562
12 P A -0.2445
13 G A 0.0000
14 E A -2.0663
15 N A -1.6252
16 C A 0.0000
17 S A -0.1116
18 P A -0.2611
19 A A -0.0134
20 W A 0.0000
21 G A -0.4562
22 A A -0.0080
23 A A 0.0129
24 P A -0.2449
25 A A 0.0000
26 A A 0.0458
27 Y A 0.0000
28 D A -1.1385
29 A A -0.1408
30 A A -0.0859
31 D A -0.8014
32 T A -0.1991
33 H A -0.1721
34 L A 0.0000
35 R A -0.8886
36 I A -0.0360
37 T A -0.1003 mutated: LA37T
38 G A -0.7439
39 K A -1.4770
40 P A -0.2759
41 V A 0.2512
42 M A 0.6532
43 E A -0.4529
44 R A -1.8501
45 W A -0.1443
46 E A 0.0000
47 T A -0.0675
48 P A -0.0601
49 Y A 0.0000
50 M A 0.0298
51 H A -0.6573
52 A A -0.1086
53 L A 0.0000
54 A A 0.0000
55 A A 0.0475
56 A A 0.0472
57 A A 0.0000
58 S A -0.0764
59 S A -0.4633
60 K A -1.8179
61 G A -0.8099
62 G A -0.3266
63 R A -0.9284
64 V A 0.0000
65 L A 0.0000
66 E A 0.0000
67 V A 0.0000
68 G A 0.0000
69 F A 0.0000
70 G A -0.0426
71 M A 0.1160
72 A A 0.4114
73 I A 2.0180
74 A A 0.0000
75 A A 0.0000
76 S A -0.1898
77 K A -0.8042
78 V A 0.0000
79 Q A -0.5422
80 E A -1.9238
81 A A -0.3566
82 P A -0.2128
83 I A -0.0231
84 D A -0.8934
85 E A -0.4735
86 H A 0.0000
87 W A 0.0000
88 I A 0.0000
89 I A 0.0000
90 E A -0.3986
91 C A 0.3641
92 N A 0.0000
93 D A -0.4240
94 G A -0.2323
95 V A 0.0000
96 F A 0.1087
97 Q A -1.0812
98 R A -1.3936
99 L A -0.0898
100 R A -1.3030
101 D A -0.6699
102 W A 0.9540
103 A A 0.0730
104 P A -0.5767
105 R A -1.9933
106 Q A -0.9406
107 T A -0.2611
108 H A -0.7244
109 K A -1.7283
110 V A 0.0561
111 I A 0.6915
112 P A 0.2178
113 L A 0.4220
114 K A -1.1724
115 G A 0.0000
116 L A 1.5708
117 W A 0.1037
118 E A -2.0385
119 D A -1.6578
120 V A 0.0000
121 A A 0.0000
122 P A -0.2623
123 T A -0.0875
124 L A 0.0000
125 P A -0.5625
126 D A -1.8475
127 G A 0.0000
128 H A -0.3245
129 F A 0.0000
130 D A -0.3324
131 G A -0.0654
132 I A 0.0000
133 L A 0.0000
134 Y A 0.0000
135 D A 0.0000
136 T A 0.0000
137 Y A 0.1350
138 P A 0.0000
139 L A 0.1815
140 S A -0.3459
141 E A -2.1776
142 E A -2.1721
143 T A -0.3444
144 W A 0.0000
145 H A -0.4301
146 T A -0.2012
147 H A -0.4304
148 Q A 0.0594
149 F A 1.4774
150 N A -0.9560
151 F A 0.0000
152 I A -0.0835
153 K A -1.9009
154 N A -1.6282
155 H A -0.4143
156 A A 0.0000
157 F A 0.0930
158 R A -1.1039
159 L A 0.0000
160 L A 0.0000
161 K A -1.7458
162 P A -0.5605
163 G A 0.0000
164 G A 0.0000
165 V A 0.4577
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 0.0000
172 T A -0.0082
173 S A 0.0000
174 W A 0.0000
175 G A 0.0000
176 E A -0.7516
177 L A 0.2725
178 M A -0.0037
179 K A -1.2242
180 S A -0.6323
181 K A -1.5497
182 Y A 0.5852
183 S A -0.3950
184 D A -1.7892
185 I A 0.0091
186 T A 0.4197
187 I A 2.0666
188 M A 1.4078
189 F A 0.2233
190 E A -1.0937
191 E A -2.0215
192 T A -0.4052
193 Q A 0.1038
194 V A 1.3757
195 P A 0.0698
196 A A -0.2323
197 L A 0.0000
198 L A 0.4834
199 E A -1.6738
200 A A -0.4351
201 G A -0.4648
202 F A 0.0000
203 R A -2.1774
204 R A -2.3615
205 E A -1.6312
206 N A -1.2866
207 I A 0.5591
208 R A -1.3008
209 T A -0.3813
210 E A -0.1575
211 V A 1.7292
212 M A 0.5962
213 A A 0.1868
214 L A 1.0313
215 V A 1.8878
216 P A 0.2343
217 P A -0.2600
218 A A -0.3604
219 D A -1.7556
220 C A -0.5049
221 R A -1.2709
222 Y A 1.0308
223 Y A 0.0000
224 A A -0.0200
225 F A 0.0000
226 P A 0.0980
227 Q A -0.3920
228 M A 0.0000
229 I A 0.0000
230 T A 0.0000
231 P A 0.0000
232 L A 0.1492
233 V A 0.0000
234 T A -0.1953
235 K A -1.2783

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, -0.2685 in this case) is selected and presented in A3D results.


 

Laboratory of Theory of Biopolymers 2015