Project name: 2AN9 [mutate: DA60Y, EA61Y, KA63Y, EA64Y, DB60Y, EB61Y, KB63Y, EB64Y]

Status: done

submitted: 2017-09-12 19:07:58, status changed: 2017-09-12 19:20:53
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Chain sequence(s) A: AQGTLYIVSAPSGAGKSSLIQALLKTQPLYDTQVSVSHTTRQPRPGEVHGEHYFFVNHDEFKEMISRDAFLEHAEVFGNYYGTSREAIEQVLATGVDVFLDIDWQGAQQIRQKMPHARSIFILPPSKIELDRRLRGRGQDSEEVIAKRMAQAVAEMSHYAEYDYLIVNDDFDTALTDLKTIIRAERLRMSRQKQRHDALISKLLA
B: AQGTLYIVSAPSGAGKSSLIQALLKTQPLYDTQVSVSHTTRQPRPGEVHGEHYFFVNHDEFKEMISRDAFLEHAEVFGNYYGTSREAIEQVLATGVDVFLDIDWQGAQQIRQKMPHARSIFILPPSKIELDRRLRGRGQDSEEVIAKRMAQAVAEMSHYAEYDYLIVNDDFDTALTDLKTIIRAERLRMSRQKQRHDALISKLLA
Distance of aggregation 10 Å
Dynamic mode No
Mutated residues DA60Y, EA61Y, KA63Y, EA64Y, DB60Y, EB61Y, KB63Y, EB64Y
Energy difference between WT (input) and mutated protein (by FoldX) -0.474802 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
-3.7755
Maximal score value
2.0257
Average score
-0.7269
Total score value
-298.0416

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 A A -0.9399
3 Q A -1.2277
4 G A 0.0000
5 T A 0.0000
6 L A 0.0000
7 Y A 0.0000
8 I A 0.0000
9 V A 0.0000
10 S A 0.0000
11 A A -0.2579
12 P A 0.0000
13 S A -0.5996
14 G A -1.2291
15 A A 0.0000
16 G A -0.6305
17 K A -0.7376
18 S A -0.8909
19 S A -0.6006
20 L A 0.0000
21 I A 0.0000
22 Q A -1.4643
23 A A -1.2076
24 L A 0.0000
25 L A -0.8822
26 K A -1.7461
27 T A -1.0970
28 Q A -0.3112
29 P A 0.5937
30 L A 1.8519
31 Y A 1.7632
32 D A 0.5656
33 T A 0.0000
34 Q A 0.5743
35 V A 0.0808
36 S A -0.0913
37 V A -0.2975
38 S A 0.0000
39 H A 0.1166
40 T A 0.0000
41 T A -0.5233
42 R A 0.0000
43 Q A -1.9006
44 P A -1.6804
45 R A -2.3015
46 P A -1.3942
47 G A -0.7760
48 E A -1.1381
49 V A 0.1284
50 H A -0.6805
51 G A -0.9294
52 E A -1.8714
53 H A -1.3824
54 Y A -0.4865
55 F A 0.3066
56 F A 0.0030
57 V A 0.0927
58 N A -0.6929
59 H A 0.0211
60 Y A 1.6838 mutated: DA60Y
61 Y A 1.9989 mutated: EA61Y
62 F A 0.0000
63 Y A 1.8065 mutated: KA63Y
64 Y A 1.7262 mutated: EA64Y
65 M A 0.0000
66 I A 0.2082
67 S A -0.7222
68 R A -2.1684
69 D A -2.4172
70 A A 0.0000
71 F A 0.0000
72 L A 0.0000
73 E A 0.0000
74 H A -0.5834
75 A A -1.0190
76 E A -1.4808
77 V A -0.0085
78 F A 1.0109
79 G A 0.0415
80 N A -0.5186
81 Y A -0.4906
82 Y A 0.0194
83 G A 0.0000
84 T A 0.0000
85 S A 0.0000
86 R A -2.4441
87 E A -2.9959
88 A A -1.9122
89 I A 0.0000
90 E A -3.1523
91 Q A -2.5258
92 V A -0.8630
93 L A 0.0000
94 A A -1.1320
95 T A -0.5787
96 G A -0.4843
97 V A 0.0000
98 D A 0.0000
99 V A 0.0000
100 F A 0.0000
101 L A 0.0000
102 D A -0.5675
103 I A -0.2307
104 D A -0.5573
105 W A -0.3991
106 Q A -0.9464
107 G A 0.0000
108 A A 0.0000
109 Q A -1.7734
110 Q A -1.8091
111 I A 0.0000
112 R A -2.2013
113 Q A -2.6117
114 K A -2.6062
115 M A -1.7116
116 P A -1.6266
117 H A -1.4547
118 A A 0.0000
119 R A -0.9704
120 S A 0.0000
121 I A 0.0000
122 F A 0.0000
123 I A 0.0000
124 L A 0.0000
125 P A 0.0000
126 P A -0.7731
127 S A -0.7221
128 K A -0.6352
129 I A 0.4669
130 E A -1.0942
131 L A 0.0000
132 D A -1.9119
133 R A -2.9853
134 R A -2.4216
135 L A 0.0000
136 R A -3.7755
137 G A -2.9584
138 R A -3.2597
139 G A -3.1355
140 Q A -2.7793
141 D A -2.6518
142 S A -2.2685
143 E A -3.3033
144 E A -3.0420
145 V A -1.9955
146 I A -2.4038
147 A A -2.1883
148 K A -2.3731
149 R A -1.6679
150 M A -1.1706
151 A A -0.8368
152 Q A -0.9067
153 A A 0.0000
154 V A 0.0245
155 A A -0.0924
156 E A 0.0000
157 M A 0.0000
158 S A -0.0686
159 H A -0.2867
160 Y A -0.2789
161 A A -0.5142
162 E A -0.8356
163 Y A 0.0000
164 D A -0.7809
165 Y A 0.0000
166 L A 0.0000
167 I A 0.0000
168 V A -0.3912
169 N A 0.0000
170 D A -2.6465
171 D A -2.6367
172 F A -1.2764
173 D A -2.0496
174 T A -1.4702
175 A A 0.0000
176 L A -0.7413
177 T A -0.6800
178 D A 0.0000
179 L A 0.0000
180 K A -0.8231
181 T A -0.8846
182 I A 0.0000
183 I A 0.0000
184 R A -1.0504
185 A A 0.0000
186 E A 0.0000
187 R A -0.9472
188 L A 0.0000
189 R A -1.1136
190 M A 0.0000
191 S A -1.4328
192 R A -2.1412
193 Q A 0.0000
194 K A -2.8144
195 Q A -3.2840
196 R A -3.3853
197 H A -2.5769
198 D A -3.3307
199 A A -1.8300
200 L A -1.4057
201 I A 0.0000
202 S A -1.3329
203 K A -1.9297
204 L A 0.0000
205 L A -0.1631
206 A A -0.3430
2 A B -1.0271
3 Q B -1.4312
4 G B 0.0000
5 T B 0.0000
6 L B 0.0000
7 Y B 0.0000
8 I B 0.0000
9 V B 0.0000
10 S B 0.0000
11 A B 0.0000
12 P B 0.0000
13 S B -0.5444
14 G B -1.0340
15 A B 0.0000
16 G B -0.5197
17 K B -0.7276
18 S B -0.8618
19 S B -0.5336
20 L B 0.0000
21 I B 0.0000
22 Q B -1.2484
23 A B -1.1562
24 L B 0.0000
25 L B -0.9029
26 K B -1.7615
27 T B -0.9389
28 Q B -0.4380
29 P B 0.3649
30 L B 1.6045
31 Y B 1.5096
32 D B 0.1256
33 T B 0.0000
34 Q B 0.2620
35 V B 0.0528
36 S B -0.1537
37 V B -0.2967
38 S B -0.0515
39 H B 0.2616
40 T B 0.0000
41 T B -0.7033
42 R B -1.0796
43 Q B -1.9874
44 P B -1.5167
45 R B -2.3030
46 P B -1.3665
47 G B -0.8411
48 E B -1.1115
49 V B 0.1884
50 H B -0.5877
51 G B -0.9159
52 E B -1.7007
53 H B -0.9886
54 Y B -0.1697
55 F B 0.3963
56 F B 0.0632
57 V B 0.0603
58 N B -0.7531
59 H B -0.1492
60 Y B 1.6358 mutated: DB60Y
61 Y B 1.8844 mutated: EB61Y
62 F B 0.0000
63 Y B 2.0257 mutated: KB63Y
64 Y B 1.4252 mutated: EB64Y
65 M B 0.0000
66 I B 0.1849
67 S B -0.6407
68 R B -2.2345
69 D B -2.4519
70 A B 0.0000
71 F B 0.0000
72 L B 0.0000
73 E B 0.0000
74 H B -0.4517
75 A B -0.6336
76 E B -1.1080
77 V B 0.3315
78 F B 1.3209
79 G B 0.0774
80 N B -0.5369
81 Y B -0.3498
82 Y B -0.0374
83 G B 0.0000
84 T B 0.0000
85 S B -1.0960
86 R B -2.1243
87 E B -2.7921
88 A B -1.7565
89 I B 0.0000
90 E B -2.9324
91 Q B -2.4103
92 V B -1.1878
93 L B 0.0000
94 A B -1.2024
95 T B -0.6850
96 G B -0.6433
97 V B 0.0000
98 D B 0.0000
99 V B 0.0000
100 F B 0.0000
101 L B 0.0000
102 D B -0.9294
103 I B 0.0000
104 D B -0.6086
105 W B -0.4708
106 Q B -0.8233
107 G B 0.0000
108 A B 0.0000
109 Q B -1.5423
110 Q B -1.5445
111 I B 0.0000
112 R B -1.9390
113 Q B -2.3497
114 K B -2.2384
115 M B -1.3991
116 P B -1.2398
117 H B -0.8786
118 A B 0.0000
119 R B -0.7735
120 S B 0.0000
121 I B 0.0000
122 F B 0.0000
123 I B 0.0000
124 L B 0.0000
125 P B 0.0000
126 P B -0.7279
127 S B -0.4908
128 K B -0.2140
129 I B 0.9796
130 E B -0.7120
131 L B 0.0000
132 D B -1.2173
133 R B -2.4770
134 R B -1.9550
135 L B 0.0000
136 R B -2.8574
137 G B -2.7131
138 R B -3.1532
139 G B -3.0216
140 Q B -2.7429
141 D B -2.4284
142 S B -1.9800
143 E B -3.1212
144 E B -2.7727
145 V B -1.2050
146 I B 0.0000
147 A B -1.8266
148 K B -2.2983
149 R B -1.5896
150 M B -0.7819
151 A B -0.7121
152 Q B -0.5407
153 A B 0.0000
154 V B 0.0378
155 A B 0.0994
156 E B 0.0000
157 M B 0.0000
158 S B -0.1788
159 H B -0.4563
160 Y B 0.0000
161 A B -0.7658
162 E B -1.1377
163 Y B 0.0000
164 D B -1.1532
165 Y B 0.0000
166 L B 0.0000
167 I B 0.0000
168 V B -0.4203
169 N B 0.0000
170 D B -2.4940
171 D B -2.3080
172 F B -0.9810
173 D B -1.9167
174 T B -1.2760
175 A B 0.0000
176 L B -0.6419
177 T B -0.5432
178 D B 0.0000
179 L B 0.0000
180 K B -0.8786
181 T B 0.0000
182 I B 0.0000
183 I B 0.0000
184 R B -1.2950
185 A B 0.0000
186 E B 0.0000
187 R B -0.9578
188 L B 0.0000
189 R B -0.9053
190 M B 0.0000
191 S B -1.2151
192 R B -1.8147
193 Q B 0.0000
194 K B -2.4982
195 Q B -3.0782
196 R B -3.2220
197 H B -2.5616
198 D B -3.2919
199 A B -1.9237
200 L B -1.2921
201 I B 0.0000
202 S B -1.2461
203 K B -1.7593
204 L B 0.0000
205 L B -0.2051
206 A B -0.5199

 

Laboratory of Theory of Biopolymers 2015