Project name: obj1 [mutate: WC47C, LF45C, EP46C, VW48C, KR43C]

Status: done

Started: 2025-02-10 14:58:41
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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 LF45C,EP46C,WC47C,VW48C,KR43C
Energy difference between WT (input) and mutated protein (by FoldX) 30.0115 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                                                       (00:00:26)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:01:39)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:02:04)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:05)
Show buried residues

Minimal score value
-3.3233
Maximal score value
1.745
Average score
-0.6256
Total score value
-75.0723

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 -2.0068
2 V C -0.9332
3 Q C -1.2658
4 L C 0.0000
5 V C 0.5434
6 E C 0.2006
7 S C -0.4097
8 G C -0.8149
9 G C 0.0122
10 G C 0.9248
11 L C 1.4406
12 V C -0.0385
13 Q C -1.3371
14 P C -1.4887
15 G C -1.4134
16 G C -0.9785
17 S C -1.2309
18 L C -0.9630
19 R C -2.1461
20 L C 0.0000
21 S C -0.5418
22 C C 0.0000
23 A C -0.2017
24 A C 0.0000
25 S C -0.2017
26 D C 0.0000
27 F C 1.5458
28 T C 0.2525
29 F C 0.0000
30 R C -2.0328
31 S C -0.8867
32 Y C -1.2168
33 E C -1.1365
34 M C 0.0000
35 S C 0.0000
36 W C 0.0000
37 V C 0.0000
38 R C 0.3616
39 Q C -0.0990
40 A C -0.9108
41 P C -1.3487
42 G C -1.4787
43 R C -2.1434 mutated: KR43C
44 G C -0.8780
45 F C 0.9327 mutated: LF45C
46 P C 0.5019 mutated: EP46C
47 C C 1.0173 mutated: WC47C
48 W C 0.0000 mutated: VW48C
49 S C 0.0000
50 A C 0.0000
51 I C 0.0000
52 S C -0.5396
53 G C -1.2453
54 S C -1.2288
55 G C -1.0820
56 G C -0.7346
57 S C -0.2399
58 T C 0.3483
59 Y C 0.9277
60 Y C -0.1248
61 A C -0.8983
62 D C -2.3214
63 S C -1.7555
64 V C 0.0000
65 K C -2.3417
66 G C -1.6163
67 R C 0.0000
68 F C 0.0000
69 T C -0.6322
70 I C 0.0000
71 S C -0.5624
72 R C -1.3626
73 D C -1.9805
74 N C -2.1901
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 -0.6695
81 L C 0.0000
82 Q C -1.2336
83 M C 0.0000
84 N C -1.3326
85 S C -1.2322
86 L C 0.0000
87 R C -2.4721
88 A C -1.8894
89 E C -2.3503
90 D C 0.0000
91 T C -0.4418
92 A C 0.0000
93 I C 1.0518
94 Y C 0.0000
95 Y C 0.5936
96 C C 0.0000
97 A C 0.0000
98 R C 0.0000
99 L C 0.0000
100 R C -3.1862
101 D C -3.3233
102 G C -2.0607
103 F C -1.1411
104 N C -2.4031
105 K C -3.1727
106 G C -1.9017
107 F C -1.0100
108 D C -1.1345
109 Y C -0.2736
110 W C 0.4220
111 G C -0.1418
112 Q C -0.9156
113 G C 0.0513
114 T C 0.5524
115 L C 1.7450
116 V C 0.0000
117 T C 0.3382
118 V C 0.0000
119 S C -0.7749
120 S C -1.0602
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Laboratory of Theory of Biopolymers 2018