Project name: taCA [mutate: VE46A, NE67A, YN159A]

Status: done

Started: 2026-07-12 08:42:20
Settings
Chain sequence(s) A: MIKPYKGIEPKIGKRVFIAENATVIGDVEIGDDSSIWFGAILRGDVNFIKVGACTSIQDGTVVHVTNRTHPTIIGDYVTVGHAVKLHGCTVKDNCLIGIGAIILDGAVIGENSIVAAGSLVPPGKEFPPGSLIMGFPATVKRELTPEEIKGLKEHALRYVKYKNEYLESFKLEHHHHHH
C: MIKPYKGIEPKIGKRVFIAENATVIGDVEIGDDSSIWFGAILRGDVNFIKVGACTSIQDGTVVHVTNRTHPTIIGDYVTVGHAVKLHGCTVKDNCLIGIGAIILDGAVIGENSIVAAGSLVPPGKEFPPGSLIMGFPATVKRELTPEEIKGLKEHALRYVKYKNEYLESFKLEHHHHHH
B: MIKPYKGIEPKIGKRVFIAENATVIGDVEIGDDSSIWFGAILRGDVNFIKVGACTSIQDGTVVHVTNRTHPTIIGDYVTVGHAVKLHGCTVKDNCLIGIGAIILDGAVIGENSIVAAGSLVPPGKEFPPGSLIMGFPATVKRELTPEEIKGLKEHALRYVKYKNEYLESFKLEHHHHHH
input PDB
Selected Chain(s) A,B,C
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Mutated residues VE46A,NE67A,YN159A
Energy difference between WT (input) and mutated protein (by FoldX) 2.46985 kcal/mol

CAUTION: Your mutation/s can destabilize the protein structure

Downloads Download all the data
Simulation log
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:00)
[INFO]       FoldX:    Building mutant model                                                       (00:03:50)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:04:26)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:07:33)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:37)
Show buried residues

Minimal score value
-3.2105
Maximal score value
0.5134
Average score
-0.8121
Total score value
-436.0939

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 -0.2053
2 I A 0.0420
3 K A -0.9778
4 P A -1.6532
5 Y A 0.0000
6 K A -2.0968
7 G A -1.4219
8 I A -1.3390
9 E A -2.5421
10 P A 0.0000
11 K A -2.1779
12 I A -0.9953
13 G A -1.6796
14 K A -2.6440
15 R A -2.6758
16 V A -1.2000
17 F A 0.0000
18 I A 0.1451
19 A A 0.0000
20 E A -1.0237
21 N A -0.9896
22 A A 0.0000
23 T A 0.0000
24 V A 0.0000
25 I A 0.0000
26 G A 0.0000
27 D A -1.9712
28 V A 0.0000
29 E A -1.6399
30 I A 0.0000
31 G A -1.3615
32 D A -1.6303
33 D A -1.5588
34 S A 0.0000
35 S A 0.0000
36 I A 0.0000
37 W A 0.0000
38 F A 0.0000
39 G A -0.6572
40 A A 0.0000
41 I A 0.0000
42 L A 0.0000
43 R A 0.0000
44 G A 0.0000
45 D A 0.0000
46 E A -1.0763 mutated: VE46A
47 N A -0.9000
48 F A -0.3019
49 I A 0.0000
50 K A -0.8824
51 V A 0.0000
52 G A -0.9071
53 A A -0.8146
54 C A -0.7156
55 T A 0.0000
56 S A 0.0000
57 I A 0.0000
58 Q A 0.0000
59 D A 0.0000
60 G A -0.2146
61 T A 0.0000
62 V A 0.0000
63 V A 0.0000
64 H A 0.0000
65 V A 0.0000
66 T A -0.9600
67 E A -1.6224 mutated: NE67A
68 R A -2.2008
69 T A -1.3883
70 H A -0.9561
71 P A -0.4916
72 T A 0.0000
73 I A 0.2350
74 I A 0.0000
75 G A -1.2526
76 D A -1.4780
77 Y A -0.6590
78 V A 0.0000
79 T A 0.0000
80 V A 0.0000
81 G A 0.0000
82 H A 0.0000
83 A A -0.0411
84 V A 0.0000
85 K A 0.0000
86 L A 0.0000
87 H A -0.2243
88 G A 0.0000
89 C A 0.0000
90 T A -0.4390
91 V A 0.0000
92 K A -1.6758
93 D A -2.2656
94 N A -1.6849
95 C A 0.0000
96 L A 0.0131
97 I A 0.0000
98 G A 0.1908
99 I A 0.1719
100 G A 0.0000
101 A A 0.0000
102 I A 0.0000
103 I A 0.0000
104 L A 0.0000
105 D A -0.8910
106 G A -1.2522
107 A A 0.0000
108 V A -1.1461
109 I A 0.0000
110 G A 0.0000
111 E A -1.5920
112 N A -1.5277
113 S A 0.0000
114 I A 0.2224
115 V A 0.0000
116 A A 0.2381
117 A A 0.1182
118 G A 0.1035
119 S A 0.0000
120 L A 0.0000
121 V A 0.0000
122 P A -0.9088
123 P A -1.2628
124 G A -1.7722
125 K A -2.4575
126 E A -2.5762
127 F A 0.0000
128 P A -0.9532
129 P A -1.3343
130 G A -0.9962
131 S A 0.0000
132 L A -0.8367
133 I A 0.0000
134 M A -0.0639
135 G A 0.0562
136 F A 0.3941
137 P A -0.0229
138 A A -0.1369
139 T A -0.4277
140 V A -0.4353
141 K A -1.9674
142 R A -2.2793
143 E A -2.4978
144 L A 0.0000
145 T A -1.5840
146 P A -1.8516
147 E A -2.6884
148 E A -2.2105
149 I A -1.8605
150 K A -2.9620
151 G A -2.1800
152 L A 0.0000
153 K A -1.9614
154 E A -1.8556
155 H A -1.4591
156 A A 0.0000
157 L A -0.8722
158 R A -2.0931
159 N A 0.0000 mutated: YN159A
160 V A -1.2823
161 K A -2.0731
162 Y A -1.2580
163 K A 0.0000
164 N A -1.9917
165 E A -1.7788
166 Y A 0.0000
167 L A -1.3999
168 E A -2.3572
169 S A -1.7552
170 F A -1.6693
171 K A -2.3735
172 L A -1.5065
173 E A -2.6767
174 H A -3.0910
175 H A -3.1097
176 H A -3.1214
177 H A -3.0269
178 H A -2.8903
179 H A -2.4637
1 M B -0.0055
2 I B 0.5073
3 K B -0.4597
4 P B -1.4838
5 Y B 0.0000
6 K B -2.2796
7 G B -1.4923
8 I B -1.3226
9 E B -2.4428
10 P B -1.6846
11 K B -2.2229
12 I B -0.9991
13 G B -1.6788
14 K B -2.6458
15 R B -2.7284
16 V B -1.2531
17 F B 0.0000
18 I B 0.1115
19 A B 0.0000
20 E B -1.2812
21 N B -1.0882
22 A B 0.0000
23 T B 0.0000
24 V B 0.0000
25 I B 0.0000
26 G B 0.0000
27 D B -2.0244
28 V B 0.0000
29 E B -1.7428
30 I B 0.0000
31 G B -1.3941
32 D B -1.6856
33 D B -1.6106
34 S B 0.0000
35 S B 0.0000
36 I B 0.0000
37 W B 0.0000
38 F B 0.0000
39 G B -0.7006
40 A B 0.0000
41 I B 0.0000
42 L B 0.0000
43 R B 0.0000
44 G B 0.0000
45 D B -0.4841
46 V B -0.7191
47 N B -0.7332
48 F B -0.2775
49 I B 0.0000
50 K B -0.9664
51 V B 0.0000
52 G B -0.9595
53 A B -0.8564
54 C B -0.6131
55 T B 0.0000
56 S B 0.0000
57 I B 0.0000
58 Q B 0.0000
59 D B 0.0000
60 G B -0.2160
61 T B 0.0000
62 V B 0.0000
63 V B 0.0000
64 H B 0.0000
65 V B 0.0000
66 T B -0.8640
67 N B -1.4906
68 R B -2.0944
69 T B -1.3333
70 H B -0.9042
71 P B -0.4323
72 T B 0.0000
73 I B 0.1372
74 I B 0.0000
75 G B -1.3642
76 D B -1.5631
77 Y B -0.7939
78 V B 0.0000
79 T B 0.0000
80 V B 0.0000
81 G B 0.0000
82 H B 0.0000
83 A B 0.0000
84 V B 0.0000
85 K B 0.0000
86 L B 0.0000
87 H B -0.2358
88 G B 0.0000
89 C B 0.0000
90 T B -0.5133
91 V B 0.0000
92 K B -1.9201
93 D B -2.4566
94 N B -1.8660
95 C B 0.0000
96 L B -0.0527
97 I B 0.0000
98 G B 0.2195
99 I B 0.1960
100 G B 0.0000
101 A B 0.0000
102 I B 0.0000
103 I B 0.0000
104 L B 0.0000
105 D B -0.8374
106 G B -1.1584
107 A B 0.0000
108 V B -1.1042
109 I B 0.0000
110 G B 0.0000
111 E B -1.8908
112 N B -1.6869
113 S B 0.0000
114 I B 0.1947
115 V B 0.0000
116 A B 0.3061
117 A B 0.2107
118 G B 0.1866
119 S B 0.0000
120 L B 0.0000
121 V B 0.0000
122 P B -0.7523
123 P B -1.1157
124 G B -1.5132
125 K B -1.8859
126 E B -2.3090
127 F B 0.0000
128 P B -1.0111
129 P B -1.4565
130 G B -1.0694
131 S B 0.0000
132 L B -0.8512
133 I B 0.0000
134 M B 0.1732
135 G B 0.1923
136 F B 0.4836
137 P B 0.0640
138 A B 0.0000
139 T B -0.2764
140 V B -0.3883
141 K B -1.9137
142 R B -2.2489
143 E B -2.5129
144 L B 0.0000
145 T B -1.6017
146 P B -1.8604
147 E B -2.7062
148 E B -2.3066
149 I B -1.9760
150 K B -3.0985
151 G B -2.3686
152 L B 0.0000
153 K B -2.2330
154 E B -2.2748
155 H B -1.6496
156 A B 0.0000
157 L B -0.9665
158 R B -1.9855
159 Y B 0.0000
160 V B 0.0000
161 K B -2.0480
162 Y B 0.0000
163 K B 0.0000
164 N B -2.3969
165 E B -2.4805
166 Y B 0.0000
167 L B -1.6507
168 E B -2.5942
169 S B -1.8711
170 F B -1.4988
171 K B -2.3405
172 L B -1.2945
173 E B -2.3494
174 H B -2.9359
175 H B -3.0176
176 H B -3.0159
177 H B -2.9418
178 H B -2.9621
179 H B -2.4662
1 M C -0.1113
2 I C 0.2506
3 K C -0.6046
4 P C -1.4500
5 Y C 0.0000
6 K C -2.3575
7 G C -1.4811
8 I C -1.2738
9 E C -2.4553
10 P C 0.0000
11 K C -2.1988
12 I C -1.0132
13 G C -1.6851
14 K C -2.6408
15 R C -2.7103
16 V C -1.2295
17 F C 0.0000
18 I C 0.1411
19 A C 0.0000
20 E C -1.1048
21 N C -1.0099
22 A C 0.0000
23 T C 0.0000
24 V C 0.0000
25 I C 0.0000
26 G C 0.0000
27 D C -1.9746
28 V C 0.0000
29 E C -1.7146
30 I C 0.0000
31 G C -1.3746
32 D C -1.6278
33 D C -1.6185
34 S C 0.0000
35 S C 0.0000
36 I C 0.0000
37 W C 0.0000
38 F C 0.0000
39 G C -0.6641
40 A C 0.0000
41 I C 0.0000
42 L C 0.0000
43 R C 0.0000
44 G C 0.0000
45 D C 0.0000
46 V C -0.5829
47 N C -0.6329
48 F C -0.2451
49 I C 0.0000
50 K C -0.9352
51 V C 0.0000
52 G C -0.9270
53 A C -0.8088
54 C C -0.7278
55 T C 0.0000
56 S C 0.0000
57 I C 0.0000
58 Q C 0.0000
59 D C 0.0000
60 G C -0.2157
61 T C 0.0000
62 V C 0.0000
63 V C 0.0000
64 H C 0.0000
65 V C 0.0000
66 T C -0.7496
67 N C -1.2802
68 R C -2.0214
69 T C -1.2820
70 H C -0.8460
71 P C -0.5189
72 T C 0.0000
73 I C 0.1912
74 I C 0.0000
75 G C -1.3693
76 D C -1.5446
77 Y C -0.6799
78 V C 0.0000
79 T C 0.0000
80 V C 0.0000
81 G C 0.0000
82 H C 0.0000
83 A C 0.0000
84 V C 0.0000
85 K C 0.0000
86 L C 0.0000
87 H C -0.1743
88 G C 0.0000
89 C C 0.0000
90 T C -0.4661
91 V C 0.0000
92 K C -1.9917
93 D C -2.4658
94 N C -1.8018
95 C C 0.0000
96 L C -0.0232
97 I C 0.0000
98 G C 0.1921
99 I C 0.1738
100 G C 0.0000
101 A C 0.0000
102 I C 0.0000
103 I C 0.0000
104 L C -0.3993
105 D C -0.8164
106 G C -1.2232
107 A C 0.0000
108 V C -1.2525
109 I C 0.0000
110 G C 0.0000
111 E C -2.1275
112 N C -1.6814
113 S C 0.0000
114 I C 0.1750
115 V C 0.0000
116 A C 0.2575
117 A C 0.1419
118 G C 0.1496
119 S C 0.0000
120 L C 0.2180
121 V C 0.0000
122 P C -0.8115
123 P C -1.1862
124 G C -1.7466
125 K C -2.4374
126 E C -2.5894
127 F C 0.0000
128 P C -1.0482
129 P C -1.5287
130 G C -1.0864
131 S C 0.0000
132 L C -0.8291
133 I C 0.0000
134 M C -0.0335
135 G C 0.1217
136 F C 0.5134
137 P C 0.0743
138 A C -0.0630
139 T C -0.4044
140 V C -0.4516
141 K C -1.9777
142 R C -2.2886
143 E C -2.4878
144 L C 0.0000
145 T C -1.5783
146 P C -1.8354
147 E C -2.6827
148 E C -2.1816
149 I C -1.8776
150 K C -2.9279
151 G C -2.1728
152 L C 0.0000
153 K C -1.9299
154 E C -1.8286
155 H C -1.3690
156 A C 0.0000
157 L C -0.9625
158 R C -1.8714
159 Y C 0.0000
160 V C -1.4279
161 K C -2.2867
162 Y C -1.5986
163 K C 0.0000
164 N C -2.5289
165 E C -2.6252
166 Y C 0.0000
167 L C -1.7717
168 E C -2.7395
169 S C -2.0074
170 F C -1.8794
171 K C -2.7553
172 L C -1.6139
173 E C -2.8185
174 H C -3.2105
175 H C -3.2101
176 H C -3.1898
177 H C -3.0456
178 H C -3.0138
179 H C -2.4613
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Laboratory of Theory of Biopolymers 2018