Project name: obj1 [mutate: EA46C, QM3C, MT83C, YV80C, YF94C]

Status: done

Started: 2025-02-11 07:41:51
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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 QM3C,YV80C,EA46C,MT83C,YF94C
Energy difference between WT (input) and mutated protein (by FoldX) 9.43757 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                                          (00:01:32)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:32)
Show buried residues

Minimal score value
-3.3333
Maximal score value
1.7391
Average score
-0.5824
Total score value
-69.8877

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 -1.5532
2 V C 0.0931
3 M C 0.8153 mutated: QM3C
4 L C 0.0000
5 V C 0.9308
6 E C 0.1725
7 S C -0.4369
8 G C -0.8031
9 G C 0.0142
10 G C 0.9265
11 L C 1.4423
12 V C -0.0373
13 Q C -1.3376
14 P C -1.4895
15 G C -1.4147
16 G C -0.9796
17 S C -1.2010
18 L C -0.9119
19 R C -2.0430
20 L C 0.0000
21 S C -0.5070
22 C C 0.0000
23 A C 0.1014
24 A C 0.0000
25 S C 0.4554
26 D C 0.0000
27 F C 1.5462
28 T C 0.2527
29 F C 0.0000
30 R C -2.0068
31 S C -0.8863
32 Y C -1.2160
33 E C -1.1454
34 M C 0.0000
35 S C 0.0000
36 W C 0.0000
37 V C 0.0000
38 R C 0.2652
39 Q C -0.1843
40 A C -0.9062
41 P C -1.3171
42 G C -1.4351
43 K C -2.0365
44 G C -0.8869
45 L C 0.7520
46 A C 0.4143 mutated: EA46C
47 W C 0.7592
48 V C 0.0000
49 S C 0.0000
50 A C 0.0000
51 I C 0.0000
52 S C -0.5839
53 G C -1.2251
54 S C -1.2010
55 G C -1.0537
56 G C -0.7351
57 S C -0.3023
58 T C 0.1987
59 Y C 0.6083
60 Y C -0.3537
61 A C -1.0281
62 D C -2.3675
63 S C -1.7649
64 V C 0.0000
65 K C -2.3978
66 G C -1.6240
67 R C 0.0000
68 F C 0.0000
69 T C -0.5860
70 I C 0.0000
71 S C -0.4464
72 R C -1.2303
73 D C -1.7598
74 N C -2.0977
75 S C -1.7293
76 K C -2.2589
77 N C -1.6028
78 T C -1.1498
79 L C 0.0000
80 V C -0.4484 mutated: YV80C
81 L C 0.0000
82 Q C -1.0296
83 T C 0.0000 mutated: MT83C
84 N C -1.2955
85 S C -1.2336
86 L C 0.0000
87 R C -2.4728
88 A C -1.8894
89 E C -2.3503
90 D C 0.0000
91 T C -0.4527
92 A C 0.0000
93 I C 1.0072
94 F C 0.0000 mutated: YF94C
95 Y C 0.5764
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 -0.9859
108 D C -1.0992
109 Y C 0.1935
110 W C 0.9069
111 G C 0.3476
112 Q C -0.6471
113 G C 0.0546
114 T C 0.5368
115 L C 1.7391
116 V C 0.0000
117 T C 0.3378
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