Project name: obj1 [mutate: GP10C, LS45C, YW59C, WT110C]

Status: done

Started: 2025-02-10 13:20:06
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Chain sequence(s) C: EVQLVESGGGLVQPGGSLRLSCAASDFTFRSYEMSWVRQAPGKGLEWVSAISGSGGSTYYADSVKGRFTISRDNSKNTLYLQMNSLRAEDTAIYYCARLRDGFNKGFDYWGQGTLVTVSS
input PDB
Selected Chain(s) C
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Mutated residues LS45C,GP10C,YW59C,WT110C
Energy difference between WT (input) and mutated protein (by FoldX) 9.297 kcal/mol

CAUTION: Your mutation/s can destabilize the protein structure

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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 C 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                                                       (00:00:24)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:40)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:02)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:03)
Show buried residues

Minimal score value
-3.2282
Maximal score value
1.8077
Average score
-0.6967
Total score value
-83.5982

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 E C -2.0060
2 V C -1.0132
3 Q C -1.3701
4 L C 0.0000
5 V C 0.4792
6 E C 0.1798
7 S C -0.3753
8 G C -0.7498
9 G C 0.1455
10 P C 0.9856 mutated: GP10C
11 L C 1.4577
12 V C -0.0393
13 Q C -1.3448
14 P C -1.4926
15 G C -1.4157
16 G C -0.9876
17 S C -1.2450
18 L C -0.9575
19 R C -2.1297
20 L C 0.0000
21 S C -0.5229
22 C C 0.0000
23 A C -0.1957
24 A C 0.0000
25 S C -0.2017
26 D C 0.0000
27 F C 1.5458
28 T C 0.2524
29 F C 0.0000
30 R C -2.0330
31 S C -0.8870
32 Y C -1.2169
33 E C -1.0693
34 M C 0.0000
35 S C 0.0000
36 W C 0.0000
37 V C 0.0000
38 R C 0.0000
39 Q C -1.0633
40 A C -1.3628
41 P C -1.3276
42 G C -1.6237
43 K C -2.5360
44 G C -1.8862
45 S C -1.2745 mutated: LS45C
46 E C -1.2138
47 W C -0.0473
48 V C 0.0000
49 S C 0.0000
50 A C 0.0000
51 I C 0.0000
52 S C -0.5727
53 G C -1.2426
54 S C -1.2252
55 G C -1.0730
56 G C -0.7214
57 S C -0.2759
58 T C 0.2167
59 W C 0.6146 mutated: YW59C
60 Y C -0.3573
61 A C -1.1407
62 D C -2.3449
63 S C -1.7152
64 V C 0.0000
65 K C -2.3855
66 G C -1.6177
67 R C 0.0000
68 F C 0.0000
69 T C -0.6718
70 I C 0.0000
71 S C -0.5587
72 R C -1.3627
73 D C -1.9805
74 N C -2.1902
75 S C -1.7905
76 K C -2.3163
77 N C -1.6491
78 T C 0.0000
79 L C 0.0000
80 Y C -0.6693
81 L C 0.0000
82 Q C -1.2401
83 M C 0.0000
84 N C -1.3380
85 S C -1.2349
86 L C 0.0000
87 R C -2.4741
88 A C -1.8915
89 E C -2.3445
90 D C 0.0000
91 T C -0.4410
92 A C 0.0000
93 I C 0.8882
94 Y C 0.0000
95 Y C 0.3030
96 C C 0.0000
97 A C 0.0000
98 R C 0.0000
99 L C 0.0000
100 R C -2.9597
101 D C -3.2282
102 G C -2.0027
103 F C -1.1355
104 N C -2.3387
105 K C -3.0413
106 G C -1.5872
107 F C -0.4827
108 D C -0.9689
109 Y C -0.3921
110 T C -0.0796 mutated: WT110C
111 G C 0.0000
112 Q C -1.0286
113 G C 0.0171
114 T C 0.6484
115 L C 1.8077
116 V C 0.0000
117 T C 0.3603
118 V C 0.0000
119 S C -0.7792
120 S C -1.0622
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Laboratory of Theory of Biopolymers 2018