Project name: YfaU trimer [mutate: VA218R, FA254E]

Status: done

submitted: 2018-11-21 15:37:09, status changed: 2018-11-21 15:58:20
Settings
Chain sequence(s) A: MNALLSNPFKERLRKGEVQIGLWLSSTTAYMAEIAATSGYDWLLIDGEHAPNTIQDLYHQLQAVAPYASQPVIRPVEGSKPLIKQVLDIGAQTLLIPMVDTAEQARQVVSATRYPPYGERGVGASVARAARWGRIENYMAQVNDSLCLLVQVESKTALDNLDEILDVEGIDGVFIGPADLSASLGYPDNAGHPEVQRIIETSIRRIRAAGKAAGFLAVAPDMAQQCLAWGANFVAVGVDTMLYSDALDQRLAMFKS
C: MNALLSNPFKERLRKGEVQIGLWLSSTTAYMAEIAATSGYDWLLIDGEHAPNTIQDLYHQLQAVAPYASQPVIRPVEGSKPLIKQVLDIGAQTLLIPMVDTAEQARQVVSATRYPPYGERGVGASVARAARWGRIENYMAQVNDSLCLLVQVESKTALDNLDEILDVEGIDGVFIGPADLSASLGYPDNAGHPEVQRIIETSIRRIRAAGKAAGFLAVAPDMAQQCLAWGANFVAVGVDTMLYSDALDQRLAMFKS
B: MNALLSNPFKERLRKGEVQIGLWLSSTTAYMAEIAATSGYDWLLIDGEHAPNTIQDLYHQLQAVAPYASQPVIRPVEGSKPLIKQVLDIGAQTLLIPMVDTAEQARQVVSATRYPPYGERGVGASVARAARWGRIENYMAQVNDSLCLLVQVESKTALDNLDEILDVEGIDGVFIGPADLSASLGYPDNAGHPEVQRIIETSIRRIRAAGKAAGFLAVAPDMAQQCLAWGANFVAVGVDTMLYSDALDQRLAMFKS
Distance of aggregation 10 Å
Dynamic mode No
Mutated residues VA218R, FA254E
Energy difference between WT (input) and mutated protein (by FoldX) 0.958428 kcal/mol

Changes in protein stability upon mutation are calculated using the FoldX forcefield. Computational prediction of protein stability is used with the intention of preventing the experimental characterization of proteins bearing mutations that significantly destabilize their structure. Mutations resulting in a predicted reduction in protein stability ≥ 1 kcal/mol are considered disruptive.

Show buried residues

Minimal score value
-3.8526
Maximal score value
1.8728
Average score
-0.5923
Total score value
-454.8911

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 0.3861
2 N A -0.7026
3 A A -0.6887
4 L A 0.6600
5 L A -0.1530
6 S A -0.3055
7 N A 0.0000
8 P A -1.0900
9 F A 0.0000
10 K A 0.0000
11 E A -2.9976
12 R A -3.0956
13 L A 0.0000
14 R A -3.7766
15 K A -3.5863
16 G A -2.6268
17 E A -2.2332
18 V A -0.0013
19 Q A 0.0000
20 I A 0.4258
21 G A 0.0000
22 L A 0.0000
23 W A 0.0000
24 L A 0.0000
25 S A 0.0000
26 S A 0.0764
27 T A 0.0000
28 T A 0.1227
29 A A 0.1363
30 Y A 1.2337
31 M A 0.8620
32 A A 0.0000
33 E A -0.2126
34 I A 0.8253
35 A A 0.0000
36 A A 0.0000
37 T A -0.1040
38 S A -0.3754
39 G A -0.5859
40 Y A -0.3152
41 D A -0.8608
42 W A 0.0000
43 L A 0.0000
44 L A 0.0000
45 I A 0.0000
46 D A 0.0000
47 G A 0.0000
48 E A 0.0000
49 H A 0.0000
50 A A 0.0000
51 P A 0.0016
52 N A 0.0000
53 T A -0.0762
54 I A 0.0297
55 Q A -0.4156
56 D A -0.6713
57 L A 0.0000
58 Y A -0.5777
59 H A -1.1047
60 Q A 0.0000
61 L A 0.0000
62 Q A -1.3725
63 A A -0.5418
64 V A 0.0000
65 A A -0.4774
66 P A -0.2858
67 Y A 0.0775
68 A A -0.1194
69 S A 0.0000
70 Q A -0.3980
71 P A -0.2058
72 V A 0.0000
73 I A 0.0000
74 R A 0.0000
75 P A 0.0000
76 V A 0.1613
77 E A -0.3042
78 G A -0.4429
79 S A -0.5466
80 K A -1.0567
81 P A -0.2088
82 L A 0.1930
83 I A 0.0000
84 K A 0.0000
85 Q A 0.0000
86 V A 0.0000
87 L A 0.0000
88 D A 0.0000
89 I A 0.0000
90 G A -0.2641
91 A A 0.0000
92 Q A -0.3093
93 T A 0.0000
94 L A 0.0000
95 L A 0.0000
96 I A 0.0000
97 P A 0.0000
98 M A 0.1508
99 V A 0.0000
100 D A -1.1714
101 T A -2.1240
102 A A 0.0000
103 E A -3.3430
104 Q A -2.5268
105 A A 0.0000
106 R A -3.7724
107 Q A -3.0957
108 V A 0.0000
109 V A -1.9989
110 S A -1.7832
111 A A 0.0000
112 T A -1.3832
113 R A -1.5438
114 Y A 0.0000
115 P A -0.6535
116 P A -0.1987
117 Y A 0.5103
118 G A -1.1725
119 E A -2.1338
120 R A 0.0000
121 G A -0.7429
122 V A -0.4362
123 G A -0.0970
124 A A 0.0000
125 S A -0.8231
126 V A 0.0807
127 A A 0.0000
128 R A 0.0000
129 A A 0.0000
130 A A 0.0000
131 R A -1.0051
132 W A -0.4757
133 G A -1.7531
134 R A -1.5759
135 I A 0.0000
136 E A -2.8326
137 N A -2.5517
138 Y A 0.0000
139 M A -1.2230
140 A A -1.2540
141 Q A -1.1932
142 V A 0.0000
143 N A -2.4027
144 D A -2.5514
145 S A 0.0000
146 L A -1.0712
147 C A 0.0000
148 L A 0.0000
149 L A 0.0000
150 V A 0.0000
151 Q A 0.0000
152 V A 0.0000
153 E A -0.5367
154 S A -1.3937
155 K A -2.2366
156 T A -1.5801
157 A A 0.0000
158 L A -1.7549
159 D A -2.8324
160 N A -2.4819
161 L A 0.0000
162 D A -3.7532
163 E A -3.8158
164 I A 0.0000
165 L A 0.0000
166 D A -3.5791
167 V A 0.0000
168 E A -2.8135
169 G A -2.3003
170 I A 0.0000
171 D A -1.0494
172 G A 0.0000
173 V A 0.0000
174 F A 0.0000
175 I A 0.0000
176 G A -0.1123
177 P A -0.1660
178 A A -0.3626
179 D A -0.7492
180 L A 0.0000
181 S A 0.0000
182 A A 0.0000
183 S A -0.9788
184 L A -0.6513
185 G A -1.0695
186 Y A -1.3176
187 P A -1.2628
188 D A -2.6898
189 N A -2.2924
190 A A -1.5529
191 G A -1.6529
192 H A -2.3651
193 P A -2.1415
194 E A -2.5958
195 V A 0.0000
196 Q A -2.5640
197 R A -3.0003
198 I A -1.7140
199 I A 0.0000
200 E A -2.3543
201 T A -2.0886
202 S A 0.0000
203 I A 0.0000
204 R A -3.1800
205 R A -3.5017
206 I A 0.0000
207 R A -2.2727
208 A A -1.7150
209 A A -1.8314
210 G A -1.3948
211 K A -1.5895
212 A A 0.0000
213 A A 0.0000
214 G A 0.0000
215 F A 0.0000
216 L A -0.0098
217 A A 0.0000
218 R A -1.2356 mutated: VA218R
219 A A -1.2888
220 P A -1.6974
221 D A -2.4536
222 M A -1.5320
223 A A 0.0000
224 Q A -1.8385
225 Q A -1.5139
226 C A 0.0000
227 L A -0.1024
228 A A -0.2844
229 W A -0.7845
230 G A -0.7529
231 A A 0.0000
232 N A 0.0000
233 F A 0.0000
234 V A 0.0000
235 A A 0.0000
236 V A -0.1901
237 G A -0.0326
238 V A 0.0000
239 D A 0.0000
240 T A 0.3384
241 M A 0.2854
242 L A 0.6944
243 Y A 0.5193
244 S A -0.4359
245 D A -1.4545
246 A A -0.5770
247 L A 0.3428
248 D A -0.8598
249 Q A -1.8510
250 R A -1.8093
251 L A -0.3687
252 A A -0.8996
253 M A -0.7165
254 E A -2.1453 mutated: FA254E
255 K A -2.1967
256 S A -1.0058
1 M B 0.3920
2 N B -0.6959
3 A B -0.7025
4 L B 0.6291
5 L B -0.0559
6 S B -0.3221
7 N B 0.0000
8 P B -0.9514
9 F B 0.0000
10 K B 0.0000
11 E B -2.8456
12 R B -2.4511
13 L B 0.0000
14 R B -3.6839
15 K B -3.3357
16 G B -2.3312
17 E B -1.7424
18 V B 0.8314
19 Q B 0.0000
20 I B 0.8518
21 G B 0.0000
22 L B 0.0000
23 W B 0.0000
24 L B 0.0000
25 S B 0.0000
26 S B 0.1211
27 T B -0.1069
28 T B 0.0734
29 A B 0.0120
30 Y B 1.1779
31 M B 0.8194
32 A B 0.0000
33 E B -0.3487
34 I B 0.7519
35 A B 0.0000
36 A B 0.0000
37 T B -0.1334
38 S B -0.3479
39 G B -0.4739
40 Y B -0.1031
41 D B -0.2889
42 W B 0.0000
43 L B 0.0000
44 L B 0.0000
45 I B 0.0000
46 D B 0.0000
47 G B 0.0000
48 E B 0.0000
49 H B 0.0000
50 A B 0.0000
51 P B -0.1113
52 N B 0.0000
53 T B -0.1536
54 I B 0.0177
55 Q B -0.4541
56 D B -0.7552
57 L B 0.0000
58 Y B -0.7116
59 H B -1.3734
60 Q B 0.0000
61 L B 0.0000
62 Q B -1.6876
63 A B -0.7394
64 V B 0.0000
65 A B -0.5978
66 P B -0.3338
67 Y B 0.0682
68 A B -0.0410
69 S B 0.0000
70 Q B -0.2850
71 P B -0.1490
72 V B 0.0000
73 I B 0.0000
74 R B 0.0000
75 P B 0.0000
76 V B 0.0682
77 E B -0.3993
78 G B -0.4886
79 S B -0.5773
80 K B -1.0867
81 P B -0.2767
82 L B 0.1566
83 I B 0.0000
84 K B 0.0000
85 Q B 0.0000
86 V B 0.0000
87 L B 0.0000
88 D B 0.0000
89 I B 0.0000
90 G B -0.1639
91 A B 0.0000
92 Q B -0.3347
93 T B 0.0000
94 L B 0.0000
95 L B 0.0000
96 I B 0.0000
97 P B 0.0000
98 M B -0.1552
99 V B 0.0000
100 D B -1.2249
101 T B -2.1145
102 A B 0.0000
103 E B -3.2433
104 Q B -2.4273
105 A B 0.0000
106 R B -3.5774
107 Q B -2.6345
108 V B 0.0000
109 V B 0.0000
110 S B -1.3916
111 A B 0.0000
112 T B 0.0000
113 R B -0.8227
114 Y B 0.0000
115 P B -0.3575
116 P B -0.0847
117 Y B 0.5342
118 G B -0.8870
119 E B -1.9438
120 R B 0.0000
121 G B -0.5209
122 V B -0.0389
123 G B 0.0286
124 A B 0.0000
125 S B -0.7213
126 V B 0.0000
127 A B 0.0000
128 R B 0.0000
129 A B 0.0000
130 A B 0.0000
131 R B -1.0694
132 W B -0.7849
133 G B -1.7462
134 R B -1.6795
135 I B 0.0000
136 E B -2.6441
137 N B -2.2923
138 Y B 0.0000
139 M B -1.0219
140 A B -1.4342
141 Q B -1.1791
142 V B 0.0000
143 N B -2.0959
144 D B -2.5517
145 S B 0.0000
146 L B -1.0075
147 C B 0.0000
148 L B 0.0000
149 L B 0.0000
150 V B 0.0000
151 Q B 0.0000
152 V B 0.0000
153 E B -0.4984
154 S B -1.0933
155 K B -1.8386
156 T B -1.4674
157 A B 0.0000
158 L B -1.6862
159 D B -2.7728
160 N B -2.4799
161 L B 0.0000
162 D B -3.7921
163 E B -3.8526
164 I B 0.0000
165 L B 0.0000
166 D B -3.6452
167 V B 0.0000
168 E B -2.7817
169 G B -2.1358
170 I B 0.0000
171 D B -1.0958
172 G B 0.0000
173 V B 0.0000
174 F B 0.0000
175 I B 0.0000
176 G B 0.0000
177 P B -0.3933
178 A B -0.8482
179 D B -0.5229
180 L B 0.0000
181 S B 0.0000
182 A B 0.0000
183 S B 0.0000
184 L B -0.4171
185 G B -0.4665
186 Y B -1.1212
187 P B -1.3410
188 D B -2.6780
189 N B -2.4030
190 A B -1.7059
191 G B -1.7794
192 H B -1.9951
193 P B -1.8472
194 E B -2.1977
195 V B 0.0000
196 Q B -1.9145
197 R B -2.5832
198 I B -1.0223
199 I B 0.0000
200 E B -1.9537
201 T B -1.7231
202 S B 0.0000
203 I B 0.0000
204 R B -2.8567
205 R B -3.3342
206 I B 0.0000
207 R B -2.1013
208 A B -1.7486
209 A B -1.7483
210 G B -1.5560
211 K B -1.5945
212 A B 0.0000
213 A B 0.0000
214 G B 0.0000
215 F B 0.0000
216 L B 0.7818
217 A B 0.0000
218 V B 1.4325
219 A B 0.0222
220 P B -0.9873
221 D B -2.1305
222 M B -1.0522
223 A B 0.0000
224 Q B -1.8087
225 Q B -1.4636
226 C B 0.0000
227 L B 0.2305
228 A B -0.2627
229 W B -0.6574
230 G B -0.5499
231 A B 0.0000
232 N B 0.0000
233 F B 0.0000
234 V B 0.0000
235 A B 0.0000
236 V B 0.8661
237 G B 0.0000
238 V B 0.0000
239 D B 0.0000
240 T B 0.3267
241 M B 0.6176
242 L B 0.7988
243 Y B 0.4878
244 S B -0.2809
245 D B -1.5178
246 A B -0.6165
247 L B 0.3214
248 D B -0.9070
249 Q B -1.4514
250 R B -1.1427
251 L B 0.7814
252 A B 0.3034
253 M B 1.0360
254 F B 1.5635
255 K B -0.3840
256 S B 0.1557
1 M C 0.4074
2 N C -0.6894
3 A C -0.6713
4 L C 0.6197
5 L C -0.0881
6 S C -0.3824
7 N C 0.0000
8 P C -1.0909
9 F C 0.0000
10 K C 0.0000
11 E C -3.0883
12 R C -2.5507
13 L C 0.0000
14 R C -3.6103
15 K C -3.2750
16 G C -2.1342
17 E C -1.3076
18 V C 0.6687
19 Q C 0.0000
20 I C 0.7656
21 G C 0.0000
22 L C 0.0000
23 W C 0.0000
24 L C 0.0000
25 S C 0.0000
26 S C 0.1305
27 T C -0.0961
28 T C 0.1114
29 A C 0.0727
30 Y C 1.2704
31 M C 0.9775
32 A C 0.0000
33 E C -0.2041
34 I C 0.9147
35 A C 0.0000
36 A C 0.0000
37 T C -0.1002
38 S C -0.3085
39 G C -0.4612
40 Y C -0.0735
41 D C -0.2130
42 W C 0.0000
43 L C 0.0000
44 L C 0.0000
45 I C 0.0000
46 D C 0.0000
47 G C 0.0000
48 E C 0.0000
49 H C 0.0000
50 A C 0.0000
51 P C -0.0427
52 N C 0.0000
53 T C -0.2155
54 I C 0.0000
55 Q C -0.5454
56 D C -0.8103
57 L C 0.0000
58 Y C -0.7520
59 H C -1.3912
60 Q C 0.0000
61 L C 0.0000
62 Q C -1.6773
63 A C -0.6946
64 V C 0.0000
65 A C -0.6268
66 P C -0.3605
67 Y C 0.0090
68 A C -0.0605
69 S C 0.0000
70 Q C -0.3825
71 P C -0.2165
72 V C 0.0000
73 I C 0.0000
74 R C 0.0000
75 P C 0.0000
76 V C 0.0765
77 E C -0.3709
78 G C -0.4033
79 S C -0.4365
80 K C -0.7816
81 P C -0.3526
82 L C 0.0059
83 I C 0.0000
84 K C 0.0000
85 Q C -0.1154
86 V C 0.0000
87 L C 0.0000
88 D C 0.0000
89 I C 0.0000
90 G C -0.1810
91 A C 0.0000
92 Q C -0.3730
93 T C 0.0000
94 L C 0.0000
95 L C 0.0000
96 I C 0.0000
97 P C 0.0000
98 M C -0.2266
99 V C 0.0000
100 D C -1.2908
101 T C -2.0633
102 A C -2.7899
103 E C -3.1541
104 Q C -2.2695
105 A C 0.0000
106 R C -3.4698
107 Q C -2.3627
108 V C 0.0000
109 V C 0.0000
110 S C -1.0654
111 A C 0.0000
112 T C 0.0000
113 R C -0.6716
114 Y C 0.0000
115 P C -0.0966
116 P C 0.1469
117 Y C 0.8435
118 G C -0.3970
119 E C -0.9387
120 R C 0.0000
121 G C -0.4056
122 V C -0.3368
123 G C 0.0090
124 A C 0.0000
125 S C -0.6098
126 V C 0.1062
127 A C 0.0000
128 R C 0.0000
129 A C 0.0000
130 A C 0.0000
131 R C -0.9534
132 W C -0.4802
133 G C -1.4040
134 R C -1.6374
135 I C 0.0000
136 E C -2.6157
137 N C -2.3406
138 Y C 0.0000
139 M C -1.1168
140 A C -1.2972
141 Q C -1.1950
142 V C 0.0000
143 N C -2.2444
144 D C -2.5539
145 S C 0.0000
146 L C -0.9723
147 C C 0.0000
148 L C 0.0000
149 L C 0.0000
150 V C 0.0000
151 Q C 0.0000
152 V C 0.0000
153 E C -0.4879
154 S C -1.1664
155 K C -1.5684
156 T C -1.3666
157 A C 0.0000
158 L C -1.4829
159 D C -2.6149
160 N C -2.2676
161 L C 0.0000
162 D C -3.0771
163 E C -3.5198
164 I C 0.0000
165 L C 0.0000
166 D C -3.4416
167 V C 0.0000
168 E C -2.6952
169 G C -1.7838
170 I C 0.0000
171 D C 0.0000
172 G C 0.0000
173 V C 0.0000
174 F C 0.0000
175 I C 0.0000
176 G C 0.0000
177 P C -0.4219
178 A C -0.5700
179 D C -0.4447
180 L C 0.0000
181 S C 0.0000
182 A C 0.0000
183 S C 0.0000
184 L C -0.2423
185 G C 0.0643
186 Y C -0.5195
187 P C -1.1122
188 D C -1.8740
189 N C -2.4331
190 A C -1.0792
191 G C -1.4203
192 H C -1.5309
193 P C -1.9115
194 E C -2.4474
195 V C 0.0000
196 Q C -2.2456
197 R C -2.2524
198 I C -0.5339
199 I C 0.0000
200 E C 0.0000
201 T C -1.4206
202 S C 0.0000
203 I C 0.0000
204 R C -2.7643
205 R C -2.8507
206 I C 0.0000
207 R C -2.0432
208 A C -1.5301
209 A C -1.6073
210 G C -1.4322
211 K C -1.3853
212 A C 0.0000
213 A C 0.0000
214 G C 0.0000
215 F C 0.0000
216 L C 0.8952
217 A C 0.0000
218 V C 1.8728
219 A C 0.1724
220 P C -0.8887
221 D C -2.0927
222 M C -0.8867
223 A C 0.0000
224 Q C -1.8343
225 Q C -1.3891
226 C C 0.0000
227 L C 0.1086
228 A C -0.1833
229 W C -0.5685
230 G C -0.5717
231 A C 0.0000
232 N C 0.0000
233 F C 0.0000
234 V C 0.0000
235 A C 0.0000
236 V C 1.0594
237 G C 0.0000
238 V C 0.0000
239 D C 0.0000
240 T C 0.7459
241 M C 1.0201
242 L C 1.4029
243 Y C 1.3597
244 S C 0.0558
245 D C -1.3544
246 A C -0.4680
247 L C 0.1599
248 D C -0.9534
249 Q C -1.4750
250 R C -1.2658
251 L C 0.6873
252 A C 0.3097
253 M C 1.1045
254 F C 1.6023
255 K C -0.3670
256 S C -0.2739

 

Laboratory of Theory of Biopolymers 2015