Project name: obj1 [mutate: WK47C, YH59C, WM110C]

Status: done

Started: 2025-02-10 12:45:34
Settings
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 WK47C,YH59C,WM110C
Energy difference between WT (input) and mutated protein (by FoldX) 3.60178 kcal/mol

CAUTION: Your mutation/s can destabilize the protein structure

Downloads Download all the data
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                                        (00:01:49)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:02:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:18)
Show buried residues

Minimal score value
-3.3336
Maximal score value
1.7556
Average score
-0.7365
Total score value
-88.3835

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 -2.0060
2 V C -0.9394
3 Q C -1.2735
4 L C 0.0000
5 V C 0.5402
6 E C 0.2026
7 S C -0.4097
8 G C -0.8149
9 G C 0.0110
10 G C 0.9239
11 L C 1.4406
12 V C -0.0385
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 -0.9630
19 R C -2.1462
20 L C 0.0000
21 S C -0.5418
22 C C 0.0000
23 A C -0.2017
24 A C 0.0000
25 S C -0.2017
26 D C 0.0000
27 F C 1.5458
28 T C 0.2524
29 F C 0.0000
30 R C -2.0327
31 S C -0.8866
32 Y C -1.2160
33 E C -1.1491
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 -0.5994
40 A C -1.0139
41 P C -1.3128
42 G C -1.4432
43 K C -2.1451
44 G C -1.0607
45 L C -0.0385
46 E C -1.3393
47 K C -1.6176 mutated: WK47C
48 V C 0.0000
49 S C 0.0000
50 A C 0.0000
51 I C 0.0000
52 S C -0.7886
53 G C -1.2493
54 S C -1.2334
55 G C -1.0899
56 G C -0.7473
57 S C -0.6645
58 T C -0.5475
59 H C -0.9184 mutated: YH59C
60 Y C -1.3492
61 A C -1.8664
62 D C -2.4990
63 S C -1.7072
64 V C 0.0000
65 K C -2.5829
66 G C -1.6113
67 R C 0.0000
68 F C 0.0000
69 T C -0.8400
70 I C 0.0000
71 S C -0.5652
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 -0.6696
81 L C 0.0000
82 Q C -1.2338
83 M C 0.0000
84 N C -1.3327
85 S C -1.2322
86 L C 0.0000
87 R C -2.4721
88 A C -1.8894
89 E C -2.3444
90 D C 0.0000
91 T C -0.4335
92 A C 0.0000
93 I C 1.0548
94 Y C 0.0000
95 Y C 0.3849
96 C C 0.0000
97 A C 0.0000
98 R C 0.0000
99 L C 0.0000
100 R C -3.1824
101 D C -3.3336
102 G C -2.0928
103 F C -1.4419
104 N C -2.4346
105 K C -3.1820
106 G C -1.8883
107 F C -0.9846
108 D C -1.1323
109 Y C -0.2807
110 M C 0.3820 mutated: WM110C
111 G C -0.1564
112 Q C -0.9223
113 G C 0.0681
114 T C 0.5817
115 L C 1.7556
116 V C 0.0000
117 T C 0.3369
118 V C 0.0000
119 S C -0.7749
120 S C -1.0602
Download PDB file
View in 3Dmol
Play the video

Laboratory of Theory of Biopolymers 2018