Project name: obj1 [mutate: SA119C, TN114C, QA112C, YQ109C, GE111C, VI116C]

Status: done

Started: 2025-02-11 02:58:59
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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 YQ109C,SA119C,VI116C,TN114C,QA112C,GE111C
Energy difference between WT (input) and mutated protein (by FoldX) 26.9624 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                                        (00:00:54)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:27)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:28)
Show buried residues

Minimal score value
-3.3421
Maximal score value
1.6654
Average score
-0.6344
Total score value
-76.1221

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 -2.1213
2 V C -1.1151
3 Q C -1.1067
4 L C 0.0000
5 V C 1.5210
6 E C 0.0000
7 S C -0.0817
8 G C -0.8287
9 G C -0.0524
10 G C 0.8289
11 L C 1.4296
12 V C -0.0543
13 Q C -1.2994
14 P C -1.4529
15 G C -1.4128
16 G C -0.9720
17 S C -1.2376
18 L C -0.9668
19 R C -2.1390
20 L C 0.0000
21 S C -0.4108
22 C C 0.0000
23 A C 0.0578
24 A C 0.0000
25 S C -0.1286
26 D C 0.0000
27 F C 1.5425
28 T C 0.2496
29 F C 0.0000
30 R C -2.0325
31 S C -0.8863
32 Y C -1.2160
33 E C -1.1450
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 -0.3109
40 A C -0.9950
41 P C -1.2935
42 G C -1.4368
43 K C -2.1454
44 G C -1.0790
45 L C 0.3538
46 E C -0.4412
47 W C 0.3145
48 V C 0.0000
49 S C 0.0000
50 A C 0.0000
51 I C 0.0000
52 S C -0.5829
53 G C -1.2446
54 S C -1.2285
55 G C -1.0815
56 G C -0.7342
57 S C -0.3020
58 T C 0.1991
59 Y C 0.6078
60 Y C -0.3572
61 A C -1.1461
62 D C -2.3472
63 S C -1.7211
64 V C 0.0000
65 K C -2.3863
66 G C -1.6183
67 R C 0.0000
68 F C 0.0000
69 T C -0.6722
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 -1.6475
78 T C 0.0000
79 L C 0.0000
80 Y C -0.6448
81 L C 0.0000
82 Q C -1.2319
83 M C 0.0000
84 N C -1.3296
85 S C -1.2272
86 L C 0.0000
87 R C -2.4483
88 A C -1.8439
89 E C -2.3248
90 D C 0.0000
91 T C -0.4076
92 A C 0.0000
93 I C 1.1434
94 Y C 0.0000
95 Y C 0.9802
96 C C 0.0000
97 A C 0.0000
98 R C 0.0000
99 L C 0.0000
100 R C -3.3168
101 D C -3.3421
102 G C -2.0859
103 F C -1.2302
104 N C -2.4276
105 K C -3.1917
106 G C -1.9876
107 F C -1.2243
108 D C -1.5122
109 Q C -0.9441 mutated: YQ109C
110 W C 0.5087
111 E C 0.0000 mutated: GE111C
112 A C 0.5245 mutated: QA112C
113 G C 0.7850
114 N C 0.7585 mutated: TN114C
115 L C 1.6654
116 I C 0.0000 mutated: VI116C
117 T C 0.3476
118 V C 0.0000
119 A C -0.6063 mutated: SA119C
120 S C -0.9794
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Laboratory of Theory of Biopolymers 2018