Project name: obj1 [mutate: GA9C, WC47C, YG95C, WH110C, TM114C]

Status: done

Started: 2025-02-10 13:40:06
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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 TM114C,GA9C,WC47C,YG95C,WH110C
Energy difference between WT (input) and mutated protein (by FoldX) 14.2406 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                                        (00:01:05)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:28)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:29)
Show buried residues

Minimal score value
-3.2269
Maximal score value
2.1454
Average score
-0.6426
Total score value
-77.1114

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 -2.0054
2 V C -1.1297
3 Q C -1.5683
4 L C 0.0000
5 V C 0.3235
6 E C 0.0000
7 S C -0.0959
8 G C -0.4965
9 A C 0.4755 mutated: GA9C
10 G C 1.1562
11 L C 1.4925
12 V C -0.0030
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 -0.8997
19 R C -2.0769
20 L C 0.0000
21 S C -0.3922
22 C C 0.0000
23 A C -0.2005
24 A C 0.0000
25 S C -0.2233
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 -1.0699
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 -0.3053
40 A C -0.9766
41 P C -1.2958
42 G C -1.4470
43 K C -2.1430
44 G C -1.0346
45 L C 0.5614
46 E C -0.1967
47 C C 0.6658 mutated: WC47C
48 V C 0.0000
49 S C 0.0000
50 A C 0.0000
51 I C 0.0000
52 S C -0.5364
53 G C -1.2460
54 S C -1.2291
55 G C -1.0820
56 G C -0.7344
57 S C -0.2352
58 T C 0.3563
59 Y C 0.9432
60 Y C -0.1171
61 A C -0.9785
62 D C -2.2984
63 S C -1.7065
64 V C 0.0000
65 K C -2.3285
66 G C -1.6113
67 R C 0.0000
68 F C 0.0000
69 T C -0.6316
70 I C 0.0000
71 S C -0.5624
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 -0.6361
81 L C 0.0000
82 Q C -1.2337
83 M C 0.0000
84 N C -1.3327
85 S C -1.2322
86 L C 0.0000
87 R C -2.4722
88 A C -1.8895
89 E C -2.3445
90 D C 0.0000
91 T C -0.3983
92 A C 0.0000
93 I C 1.4138
94 Y C 0.0000
95 G C 0.0000 mutated: YG95C
96 C C 0.0000
97 A C 0.0000
98 R C 0.0000
99 L C 0.0000
100 R C -2.9725
101 D C -3.2269
102 G C -1.9856
103 F C -1.0556
104 N C -2.3221
105 K C -3.0399
106 G C -1.6029
107 F C -0.7020
108 D C -1.1831
109 Y C -0.8347
110 H C -1.0337 mutated: WH110C
111 G C -0.8765
112 Q C -1.1799
113 G C 0.0891
114 M C 1.1760 mutated: TM114C
115 L C 2.1454
116 V C 0.0000
117 T C 0.4134
118 V C 0.0000
119 S C -0.7745
120 S C -1.0601
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Laboratory of Theory of Biopolymers 2018