Project name: obj1 [mutate: EC6C, GI10C, WM47C, YV95C, GI113C, LH115C, TV117C]

Status: done

Started: 2025-02-10 13:47:26
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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 WM47C,YV95C,TV117C,LH115C,GI10C,GI113C,EC6C
Energy difference between WT (input) and mutated protein (by FoldX) 15.2383 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                                        (00:01:08)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:33)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:33)
Show buried residues

Minimal score value
-3.3453
Maximal score value
2.5877
Average score
-0.616
Total score value
-73.915

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 -2.0224
2 V C -0.9527
3 Q C -1.1324
4 L C 0.0000
5 V C 1.4226
6 C C 0.7548 mutated: EC6C
7 S C -0.0181
8 G C -0.5667
9 G C 0.6543
10 I C 2.5877 mutated: GI10C
11 L C 2.2833
12 V C 0.5633
13 Q C -1.2919
14 P C -1.4527
15 G C -1.4159
16 G C -0.9937
17 S C -1.2448
18 L C -0.6516
19 R C -2.1340
20 L C 0.0000
21 S C -0.3577
22 C C 0.0000
23 A C 0.0615
24 A C 0.0000
25 S C -0.1293
26 D C 0.0000
27 F C 1.5423
28 T C 0.2494
29 F C 0.0000
30 R C -2.0330
31 S C -0.8870
32 Y C -1.2169
33 E C -1.1576
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 -0.8859
40 A C -1.3970
41 P C -1.3646
42 G C -1.5030
43 K C -2.2688
44 G C -1.3078
45 L C -0.1284
46 E C -0.6194
47 M C 0.2398 mutated: WM47C
48 V C 0.0000
49 S C 0.0000
50 A C 0.0000
51 I C 0.0000
52 S C -0.5478
53 G C -1.2460
54 S C -1.2291
55 G C -1.0820
56 G C -0.7344
57 S C -0.2351
58 T C 0.3579
59 Y C 0.9367
60 Y C -0.1552
61 A C -1.0415
62 D C -2.2973
63 S C -1.7064
64 V C 0.0000
65 K C -2.3267
66 G C -1.6104
67 R C 0.0000
68 F C 0.0000
69 T C -0.6299
70 I C 0.0000
71 S C -0.5622
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 -1.6476
78 T C 0.0000
79 L C 0.0000
80 Y C -0.6393
81 L C 0.0000
82 Q C -1.2395
83 M C 0.0000
84 N C -1.3377
85 S C -1.2348
86 L C 0.0000
87 R C -2.4235
88 A C -1.8083
89 E C -2.2897
90 D C 0.0000
91 T C -0.4993
92 A C 0.0000
93 I C 0.2821
94 Y C 0.0000
95 V C 0.0000 mutated: YV95C
96 C C 0.0000
97 A C 0.0000
98 R C 0.0000
99 L C 0.0000
100 R C -3.2123
101 D C -3.3453
102 G C -2.1017
103 F C -1.2182
104 N C -2.4446
105 K C -3.2014
106 G C -1.9397
107 F C -1.0485
108 D C -1.1244
109 Y C -0.2381
110 W C 0.7601
111 G C 0.4473
112 Q C -0.2338
113 I C 0.6574 mutated: GI113C
114 T C 0.3713
115 H C 0.2468 mutated: LH115C
116 V C 0.0000
117 V C 0.7667 mutated: TV117C
118 V C 0.0000
119 S C -0.6814
120 S C -1.0137
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Laboratory of Theory of Biopolymers 2018