Project name: 1YAC [mutate: DA92Y, EA94Y, KA98Y, KA101Y, DB92Y, EB94Y, KB98Y, KB101Y]

Status: done

submitted: 2017-09-12 19:05:29, status changed: 2017-09-12 19:18:36
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Chain sequence(s) A: TKPYVRLDKNDAAVLLVDHQAGLLSLVRDIEPDKFKNNVLALGDLAKYFNLPTILTTSAETGPNGPLVPELKAQFPDAPYIARPGNINAWDNEDFVKAVKATGKKQLIIAGVVTEVCVAFPALSAIEEGFDVFVVTDASGTFNEITRHSAWDRMSQAGAQLMTWFGVACELHRDWRNDIAGLATLFSNHIPDYRNLMTSYDTLT
B: TKPYVRLDKNDAAVLLVDHQAGLLSLVRDIEPDKFKNNVLALGDLAKYFNLPTILTTSAETGPNGPLVPELKAQFPDAPYIARPGNINAWDNEDFVKAVKATGKKQLIIAGVVTEVCVAFPALSAIEEGFDVFVVTDASGTFNEITRHSAWDRMSQAGAQLMTWFGVACELHRDWRNDIAGLATLFSNHIPDYRNLMTSYDTLT
Distance of aggregation 10 Å
Dynamic mode No
Mutated residues DA92Y, EA94Y, KA98Y, KA101Y, DB92Y, EB94Y, KB98Y, KB101Y
Energy difference between WT (input) and mutated protein (by FoldX) -1.97455 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
-3.2871
Maximal score value
1.5875
Average score
-0.4126
Total score value
-168.3536

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
2 T A -0.8042
3 K A -1.4268
4 P A -0.3854
5 Y A 0.7991
6 V A 0.2562
7 R A -0.8359
8 L A 0.0000
9 D A -2.0915
10 K A -2.1522
11 N A -2.4383
12 D A -2.1898
13 A A 0.0000
14 A A 0.0000
15 V A 0.0000
16 L A 0.0000
17 L A 0.0000
18 V A 0.0000
19 D A 0.0000
20 H A 0.0000
21 Q A 0.0000
22 A A 0.0000
23 G A -0.2553
24 L A 0.2269
25 L A -0.0939
26 S A -0.2363
27 L A 0.5292
28 V A 0.0000
29 R A -1.9803
30 D A -1.4308
31 I A 0.0000
32 E A -1.9413
33 P A -1.7980
34 D A -1.7406
35 K A -1.6858
36 F A 0.0000
37 K A -0.8596
38 N A -0.7760
39 N A 0.0000
40 V A 0.0000
41 L A -0.2014
42 A A 0.0000
43 L A 0.0000
44 G A 0.0000
45 D A -1.0939
46 L A 0.0000
47 A A 0.0000
48 K A -1.5826
49 Y A -0.7090
50 F A 0.0000
51 N A -1.8579
52 L A 0.0000
53 P A -0.9077
54 T A 0.0000
55 I A 0.0000
56 L A 0.0000
57 T A 0.0000
58 T A 0.0000
59 S A -0.2112
60 A A -0.5000
61 E A -0.7284
62 T A -0.3097
63 G A -0.4022
64 P A -0.5650
65 N A -0.4767
66 G A 0.0000
67 P A -0.1496
68 L A 0.0000
69 V A 0.0000
70 P A -0.6210
71 E A -0.7264
72 L A 0.0000
73 K A -1.2241
74 A A -0.8924
75 Q A -1.1385
76 F A 0.0000
77 P A -1.3380
78 D A -1.9757
79 A A -0.9921
80 P A -0.5194
81 Y A -0.1074
82 I A 0.0000
83 A A -0.3405
84 R A 0.0000
85 P A -0.5321
86 G A -0.3945
87 N A 0.2366
88 I A 1.3263
89 N A 0.0000
90 A A 0.0000
91 W A 0.0000
92 Y A 1.5875 mutated: DA92Y
93 N A 0.0000
94 Y A 1.1592 mutated: EA94Y
95 D A -0.2847
96 F A 0.0000
97 V A 1.2920
98 Y A 1.5167 mutated: KA98Y
99 A A 0.7455
100 V A 0.0000
101 Y A 0.9486 mutated: KA101Y
102 A A 0.7233
103 T A -0.0970
104 G A -0.8619
105 K A -1.6614
106 K A -2.0762
107 Q A 0.0000
108 L A 0.0000
109 I A 0.0000
110 I A 0.0000
111 A A 0.0000
112 G A 0.0000
113 V A 0.0000
114 V A 0.0000
115 T A 0.0000
116 E A -0.2472
117 V A 0.6639
118 C A 0.0000
119 V A 0.0000
120 A A 0.0000
121 F A 1.0793
122 P A 0.0000
123 A A 0.0000
124 L A -0.5544
125 S A -0.4253
126 A A 0.0000
127 I A -1.2495
128 E A -2.4548
129 E A -2.2643
130 G A -1.8092
131 F A 0.0000
132 D A -1.5247
133 V A 0.0000
134 F A 0.0000
135 V A 0.0000
136 V A 0.0000
137 T A 0.0000
138 D A -0.2000
139 A A 0.0000
140 S A 0.0000
141 G A 0.0000
142 T A 0.0000
143 F A 0.3097
144 N A -0.7875
145 E A -1.1694
146 I A 0.9772
147 T A 0.2559
148 R A -0.8375
149 H A -1.2173
150 S A -1.2070
151 A A 0.0000
152 W A -1.5209
153 D A -3.1374
154 R A -3.2017
155 M A 0.0000
156 S A -2.0511
157 Q A -2.5701
158 A A -1.7579
159 G A -1.6479
160 A A 0.0000
161 Q A -1.0111
162 L A -0.1840
163 M A 0.1695
164 T A 0.3246
165 W A 0.0000
166 F A 1.1750
167 G A 0.4742
168 V A 0.0000
169 A A 0.0000
170 C A 0.0298
171 E A -0.9102
172 L A 0.0000
173 H A 0.0000
174 R A -2.0892
175 D A -1.8276
176 W A -0.8296
177 R A -2.2072
178 N A -2.3057
179 D A -1.0249
180 I A 0.8434
181 A A 0.4499
182 G A 0.2761
183 L A 0.0000
184 A A 0.2821
185 T A -0.1762
186 L A 0.0000
187 F A 0.0000
188 S A -0.9459
189 N A -1.3564
190 H A 0.0000
191 I A -0.7688
192 P A -1.5057
193 D A -1.7804
194 Y A -0.7479
195 R A -0.9396
196 N A -0.5667
197 L A 0.1749
198 M A 0.1386
199 T A -0.1229
200 S A 0.3874
201 Y A 1.0614
202 D A -0.5730
203 T A 0.1936
204 L A 1.3189
205 T A 0.4195
2 T B -0.8010
3 K B -1.4306
4 P B -0.4056
5 Y B 0.7552
6 V B 0.1358
7 R B -1.0417
8 L B 0.0000
9 D B -2.3815
10 K B -2.3867
11 N B -2.4754
12 D B -2.2421
13 A B 0.0000
14 A B 0.0000
15 V B 0.0000
16 L B 0.0000
17 L B 0.0000
18 V B 0.0000
19 D B 0.0000
20 H B 0.0000
21 Q B 0.0000
22 A B 0.0000
23 G B -0.2473
24 L B 0.1989
25 L B -0.2874
26 S B -0.2450
27 L B 0.4149
28 V B 0.0000
29 R B -1.9350
30 D B -1.3566
31 I B 0.0000
32 E B -2.0557
33 P B -1.9929
34 D B -1.8813
35 K B -1.8885
36 F B 0.0000
37 K B -1.5712
38 N B 0.0000
39 N B 0.0000
40 V B 0.0000
41 L B -0.5312
42 A B 0.0000
43 L B 0.0000
44 G B 0.0000
45 D B -1.1638
46 L B 0.0000
47 A B 0.0000
48 K B -1.5463
49 Y B -0.7077
50 F B 0.0000
51 N B -1.8548
52 L B 0.0000
53 P B -0.9104
54 T B 0.0000
55 I B 0.0000
56 L B 0.0000
57 T B 0.0000
58 T B 0.0000
59 S B -0.2198
60 A B -0.4987
61 E B -0.7129
62 T B -0.2965
63 G B -0.3856
64 P B -0.5569
65 N B -0.4777
66 G B 0.0000
67 P B -0.1609
68 L B 0.0000
69 V B 0.0000
70 P B -0.6940
71 E B -0.8589
72 L B 0.0000
73 K B -1.4134
74 A B -0.9909
75 Q B -1.2066
76 F B 0.0000
77 P B -1.3915
78 D B -2.0096
79 A B -1.0444
80 P B -0.5714
81 Y B -0.1976
82 I B 0.0000
83 A B -0.3540
84 R B 0.0000
85 P B -0.5335
86 G B -0.3950
87 N B 0.2284
88 I B 1.2618
89 N B 0.0000
90 A B 0.0000
91 W B 0.0000
92 Y B 1.5797 mutated: DB92Y
93 N B 0.0000
94 Y B 1.1758 mutated: EB94Y
95 D B -0.2840
96 F B 0.0000
97 V B 1.3148
98 Y B 1.5321 mutated: KB98Y
99 A B 0.7359
100 V B 0.0000
101 Y B 0.9901 mutated: KB101Y
102 A B 0.7180
103 T B -0.0947
104 G B -0.7220
105 K B -1.6252
106 K B -1.9900
107 Q B 0.0000
108 L B 0.0000
109 I B 0.0000
110 I B 0.0000
111 A B 0.0000
112 G B 0.0000
113 V B 0.0000
114 V B 0.0000
115 T B 0.0000
116 E B -0.2247
117 V B 0.6432
118 C B 0.0000
119 V B 0.0000
120 A B 0.0000
121 F B 1.1775
122 P B 0.0000
123 A B 0.0000
124 L B -0.5592
125 S B -0.4389
126 A B 0.0000
127 I B -1.2188
128 E B -2.4605
129 E B -2.3039
130 G B -1.7634
131 F B -1.2365
132 D B -1.4737
133 V B 0.0000
134 F B 0.0000
135 V B 0.0000
136 V B 0.0000
137 T B 0.0000
138 D B -0.1891
139 A B 0.0000
140 S B 0.0000
141 G B 0.0000
142 T B 0.0000
143 F B 0.4777
144 N B -0.6345
145 E B -1.0140
146 I B 1.0846
147 T B 0.3644
148 R B -0.7468
149 H B -1.1738
150 S B -1.2149
151 A B 0.0000
152 W B -1.5289
153 D B -3.1408
154 R B -3.2871
155 M B 0.0000
156 S B -2.0872
157 Q B -2.5844
158 A B -1.7703
159 G B -1.6695
160 A B 0.0000
161 Q B -1.1095
162 L B -0.2038
163 M B 0.1346
164 T B 0.2183
165 W B 0.0000
166 F B 1.1285
167 G B 0.4524
168 V B 0.0000
169 A B 0.0000
170 C B -0.1292
171 E B -1.1211
172 L B 0.0000
173 H B 0.0000
174 R B -2.6368
175 D B -2.0820
176 W B -0.9618
177 R B -2.2554
178 N B -2.3613
179 D B -0.9751
180 I B 0.8397
181 A B 0.4531
182 G B 0.2800
183 L B 0.0000
184 A B 0.2985
185 T B -0.1427
186 L B 0.0000
187 F B 0.0000
188 S B -0.9188
189 N B -1.3344
190 H B 0.0000
191 I B -0.6564
192 P B -1.3331
193 D B -1.7065
194 Y B -0.7612
195 R B -0.8725
196 N B -0.5630
197 L B 0.1183
198 M B 0.1315
199 T B -0.1144
200 S B 0.3762
201 Y B 1.0492
202 D B -0.5823
203 T B 0.1894
204 L B 1.3063
205 T B 0.4059

 

Laboratory of Theory of Biopolymers 2015