Project name: betulinic acid

Status: done

Started: 2020-06-24 14:38:32
Settings
Chain sequence(s) A: MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Downloads Download all the data
Simulation log
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:03:26)
[INFO]       Movie:    Creting movie with webm format                                              (00:07:27)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:35)
Show buried residues

Minimal score value
-3.9129
Maximal score value
3.0935
Average score
-0.8882
Total score value
-124.3437

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 0.8756
2 D A 0.1434
3 V A 1.8819
4 F A 2.0784
5 M A 1.0316
6 K A -0.7322
7 G A -0.5732
8 L A -0.2110
9 S A -1.8329
10 K A -2.7897
11 A A -1.7159
12 K A -2.0349
13 E A -2.2311
14 G A -0.8049
15 V A 0.8471
16 V A 0.7947
17 A A -0.6023
18 A A -0.8832
19 A A -1.1367
20 E A -2.9598
21 K A -3.2142
22 T A -2.1358
23 K A -3.3075
24 Q A -3.1947
25 G A -1.9096
26 V A -0.3131
27 A A -1.4214
28 E A -2.5975
29 A A -1.4606
30 A A -1.5585
31 G A -2.6468
32 K A -3.2466
33 T A -2.2628
34 K A -2.8693
35 E A -2.0113
36 G A -0.5875
37 V A 1.5005
38 L A 1.9565
39 Y A 1.9658
40 V A 0.6836
41 G A -0.4652
42 S A -1.0853
43 K A -2.1468
44 T A -1.8632
45 K A -2.6329
46 E A -2.5411
47 G A -1.5464
48 V A -0.1040
49 V A 0.7874
50 H A -0.0999
51 G A 0.6982
52 V A 2.3953
53 A A 0.9138
54 T A 0.3908
55 V A 0.8087
56 A A -0.7908
57 E A -2.8795
58 K A -3.3083
59 T A -2.3480
60 K A -3.5762
61 E A -3.9129
62 Q A -2.6615
63 V A -0.1189
64 T A -1.3699
65 N A -1.3567
66 V A 0.8760
67 G A 0.6108
68 G A 0.7255
69 A A 1.6506
70 V A 3.0935
71 V A 3.0102
72 T A 1.9292
73 G A 2.0756
74 V A 2.9293
75 T A 1.4376
76 A A 0.8973
77 V A 1.3174
78 A A 0.3230
79 Q A -1.1790
80 K A -1.5715
81 T A -0.7143
82 V A 0.0003
83 E A -1.7760
84 G A -1.0900
85 A A 0.0448
86 G A -0.2180
87 S A 0.2874
88 I A 1.4645
89 A A 0.9104
90 A A 1.2361
91 A A 1.2749
92 T A 1.0202
93 G A 0.9125
94 F A 1.8629
95 V A 1.1823
96 K A -1.7131
97 K A -2.7409
98 D A -3.0747
99 Q A -2.2090
100 L A -0.6707
101 G A -1.6529
102 K A -2.9237
103 N A -3.5657
104 E A -3.8963
105 E A -3.7178
106 G A -2.2185
107 A A -1.7389
108 P A -1.9150
109 Q A -2.6299
110 E A -2.6546
111 G A -1.0230
112 I A 1.1834
113 L A 0.5604
114 E A -1.6046
115 D A -1.4977
116 M A 0.1690
117 P A -0.1108
118 V A -0.0059
119 D A -2.1761
120 P A -2.3540
121 D A -2.9884
122 N A -2.6312
123 E A -2.6808
124 A A -1.2478
125 Y A -0.3240
126 E A -2.0014
127 M A -0.8292
128 P A -1.2899
129 S A -1.6606
130 E A -2.7938
131 E A -2.7542
132 G A -2.0398
133 Y A -0.6750
134 Q A -1.8112
135 D A -2.2074
136 Y A -1.0889
137 E A -2.3465
138 P A -1.8129
139 E A -2.0778
140 A A -1.1262
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Laboratory of Theory of Biopolymers 2018