Project name: obj1 [mutate: ER1C, VN5C, SR7C, QH13C, LK18C, AL24C, FI29C, SP35C, KY43C, AT50C, SP54C, DM62C, FL68C, RG72C, YE80C, EC89C, CD96C, DA101C, DC108C, VR116C, SN120C]

Status: done

Started: 2025-02-11 08:01:28
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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 YE80C,SP54C,FL68C,AL24C,KY43C,RG72C,DM62C,FI29C,AT50C,SN120C,SP35C,LK18C,DC108C,EC89C,QH13C,VR116C,ER1C,SR7C,DA101C,VN5C,CD96C
Energy difference between WT (input) and mutated protein (by FoldX) 41.0621 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                                        (00:06:30)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:07:04)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:05)
Show buried residues

Minimal score value
-2.8036
Maximal score value
1.5596
Average score
-0.5838
Total score value
-70.059

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 R C -1.9793 mutated: ER1C
2 V C -0.8973
3 Q C -1.8291
4 L C 0.0000
5 N C -2.0478 mutated: VN5C
6 E C 0.0000
7 R C -2.6452 mutated: SR7C
8 G C -1.8569
9 G C -0.5426
10 G C 0.6361
11 L C 1.3948
12 V C -0.2210
13 H C -1.3727 mutated: QH13C
14 P C -1.6836
15 G C -1.3682
16 G C -1.0115
17 S C -1.4708
18 K C -1.5948 mutated: LK18C
19 R C -2.8036
20 L C 0.0000
21 S C -1.7908
22 C C 0.0000
23 A C -1.3417
24 L C 0.0000 mutated: AL24C
25 S C -0.5217
26 D C 0.0000
27 F C 1.5467
28 T C 0.2251
29 I C 0.0000 mutated: FI29C
30 R C -2.1491
31 S C -0.9090
32 Y C -0.8647
33 E C -0.8189
34 M C 0.0000
35 P C 0.0000 mutated: SP35C
36 W C 0.0000
37 V C 0.0000
38 R C 0.0000
39 Q C 0.4000
40 A C 0.4349
41 P C -0.0733
42 G C 0.0113
43 Y C 0.8533 mutated: KY43C
44 G C 0.3356
45 L C 0.9459
46 E C 0.0081
47 W C 0.3595
48 V C 0.0000
49 S C 0.0000
50 T C 0.0000 mutated: AT50C
51 I C 0.0000
52 S C -0.6386
53 G C -1.3241
54 P C -1.3692 mutated: SP54C
55 G C -1.2311
56 G C -0.7926
57 S C -0.3243
58 T C 0.1815
59 Y C 0.8991
60 Y C 0.3305
61 A C 0.2173
62 M C 0.4709 mutated: DM62C
63 S C -0.1154
64 V C 0.0000
65 K C -1.4527
66 G C -1.2456
67 R C 0.0000
68 L C 0.0000 mutated: FL68C
69 T C -0.7178
70 I C 0.0000
71 S C -0.9067
72 G C -1.8494 mutated: RG72C
73 D C -2.2355
74 N C -2.5491
75 S C -1.9422
76 K C -2.4104
77 N C -1.7666
78 T C -1.7370
79 L C 0.0000
80 E C -1.5588 mutated: YE80C
81 L C 0.0000
82 Q C -1.4079
83 M C 0.0000
84 N C -1.4484
85 S C -1.3165
86 L C 0.0000
87 R C -2.0750
88 A C -1.1346
89 C C -0.0346 mutated: EC89C
90 D C 0.0000
91 T C 0.2307
92 A C 0.0000
93 I C 0.9998
94 Y C 0.0000
95 Y C 0.3262
96 D C 0.0000 mutated: CD96C
97 A C 0.0000
98 R C 0.0000
99 L C 0.0000
100 R C -2.0364
101 A C -1.4132 mutated: DA101C
102 G C -1.2317
103 F C -0.8512
104 N C -2.1156
105 K C -2.5883
106 G C -1.3956
107 F C -0.2749
108 C C -0.1075 mutated: DC108C
109 Y C 0.0665
110 W C 0.3306
111 G C -0.8324
112 Q C -1.6346
113 G C -0.5520
114 T C -0.1299
115 L C 1.5596
116 R C 0.0000 mutated: VR116C
117 T C 0.5186
118 V C 0.0000
119 S C -1.0093
120 N C -1.7913 mutated: SN120C
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Laboratory of Theory of Biopolymers 2018