Project name: obj1 [mutate: VL5C, EW6C, GS9C, TH58C]

Status: done

Started: 2025-02-10 13:08:22
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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 GS9C,EW6C,VL5C,TH58C
Energy difference between WT (input) and mutated protein (by FoldX) 40.4591 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                                        (00:00:37)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:00)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:01)
Show buried residues

Minimal score value
-3.3333
Maximal score value
1.8934
Average score
-0.6775
Total score value
-81.2961

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 -2.0063
2 V C -0.9167
3 Q C -1.3734
4 L C 0.0000
5 L C 0.3031 mutated: VL5C
6 W C 0.5679 mutated: EW6C
7 S C -0.2126
8 G C -0.6108
9 S C 0.2613 mutated: GS9C
10 G C 0.9650
11 L C 1.4486
12 V C -0.0378
13 Q C -1.3427
14 P C -1.4908
15 G C -1.4157
16 G C -0.9808
17 S C -1.2291
18 L C -0.9211
19 R C -2.1049
20 L C 0.0000
21 S C -0.4318
22 C C 0.0000
23 A C -0.2661
24 A C 0.0000
25 S C -0.2782
26 D C 0.0000
27 F C 1.5458
28 T C 0.2525
29 F C 0.0000
30 R C -2.0296
31 S C -0.8863
32 Y C -1.2160
33 E C -1.2402
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 -0.2855
40 A C -0.9852
41 P C -1.2937
42 G C -1.4348
43 K C -2.1350
44 G C -1.0592
45 L C 0.3948
46 E C -0.3909
47 W C 0.3359
48 V C 0.0000
49 S C 0.0000
50 A C 0.0000
51 I C 0.0000
52 S C -0.8035
53 G C -1.2375
54 S C -1.2168
55 G C -1.2738
56 G C -0.9377
57 S C -0.7539
58 H C -0.7598 mutated: TH58C
59 Y C 0.1305
60 Y C -0.5973
61 A C -1.1533
62 D C -2.3518
63 S C -1.7197
64 V C 0.0000
65 K C -2.3939
66 G C -1.6216
67 R C 0.0000
68 F C 0.0000
69 T C -0.8109
70 I C 0.0000
71 S C -0.7075
72 R C -1.3573
73 D C -1.9777
74 N C -2.1871
75 S C -1.7905
76 K C -2.3179
77 N C -1.6518
78 T C 0.0000
79 L C 0.0000
80 Y C -0.6072
81 L C 0.0000
82 Q C -1.2317
83 M C 0.0000
84 N C -1.3302
85 S C -1.2310
86 L C 0.0000
87 R C -2.4732
88 A C -1.8897
89 E C -2.3442
90 D C 0.0000
91 T C -0.4300
92 A C 0.0000
93 I C 1.1242
94 Y C 0.0000
95 Y C 0.7324
96 C C 0.0000
97 A C 0.0000
98 R C 0.0000
99 L C 0.0000
100 R C -3.1907
101 D C -3.3333
102 G C -2.0866
103 F C -1.2310
104 N C -2.4286
105 K C -3.1848
106 G C -1.9076
107 F C -0.9866
108 D C -1.1003
109 Y C -0.2116
110 W C 0.5526
111 G C -0.0767
112 Q C -0.8505
113 G C 0.0000
114 T C 0.0000
115 L C 1.8934
116 V C 0.0000
117 T C 0.3449
118 V C 0.0000
119 S C -0.7695
120 S C -1.0575
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Laboratory of Theory of Biopolymers 2018