Project name: obj1 [mutate: VL5C, EW6C, LT11C, TM114C, TI117C]

Status: done

Started: 2025-02-10 13:37:42
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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 TI117C,LT11C,TM114C,EW6C,VL5C
Energy difference between WT (input) and mutated protein (by FoldX) 26.4191 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                                        (00:00:49)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:16)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:17)
Show buried residues

Minimal score value
-3.3333
Maximal score value
1.5458
Average score
-0.6771
Total score value
-81.2547

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 -2.0063
2 V C -0.9165
3 Q C -1.2862
4 L C 0.0000
5 L C 0.5583 mutated: VL5C
6 W C 0.0000 mutated: EW6C
7 S C -0.2679
8 G C -0.7219
9 G C -0.1561
10 G C 0.2978
11 T C 0.0261 mutated: LT11C
12 V C -0.6452
13 Q C -1.5870
14 P C -1.5815
15 G C -1.4165
16 G C -1.1562
17 S C -1.2367
18 L C -1.1519
19 R C -2.1387
20 L C 0.0000
21 S C -0.4544
22 C C 0.0000
23 A C -0.2292
24 A C 0.0000
25 S C -0.2279
26 D C 0.0000
27 F C 1.5458
28 T C 0.2525
29 F C 0.0000
30 R C -2.0336
31 S C -0.8863
32 Y C -1.2160
33 E C -1.1467
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 -0.3311
40 A C -0.9453
41 P C -1.2896
42 G C -1.4348
43 K C -2.1350
44 G C -1.0592
45 L C 0.3979
46 E C -0.3909
47 W C 0.3410
48 V C 0.0000
49 S C 0.0000
50 A C 0.0000
51 I C 0.0000
52 S C -0.5864
53 G C -1.2475
54 S C -1.2332
55 G C -1.0911
56 G C -0.7390
57 S C -0.3052
58 T C 0.1979
59 Y C 0.6094
60 Y C -0.3527
61 A C -1.1371
62 D C -2.3436
63 S C -1.7145
64 V C 0.0000
65 K C -2.3837
66 G C -1.6171
67 R C 0.0000
68 F C 0.0000
69 T C -0.6717
70 I C 0.0000
71 S C -0.5648
72 R C -1.3652
73 D C -1.9819
74 N C -2.1913
75 S C -1.7905
76 K C -2.3184
77 N C -1.6525
78 T C 0.0000
79 L C 0.0000
80 Y C -0.6469
81 L C 0.0000
82 Q C -1.2342
83 M C 0.0000
84 N C -1.3338
85 S C -1.2329
86 L C 0.0000
87 R C -2.3883
88 A C -1.7507
89 E C -2.2508
90 D C 0.0000
91 T C -0.3908
92 A C 0.0000
93 I C 1.1968
94 Y C 0.0000
95 Y C 0.7567
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 -1.0994
109 Y C -0.2104
110 W C 0.5660
111 G C 0.0107
112 Q C -0.7390
113 G C 0.0000
114 M C 0.9156 mutated: TM114C
115 L C 1.5438
116 V C 0.0000
117 I C 0.3773 mutated: TI117C
118 V C 0.0000
119 S C -0.9023
120 S C -0.9843
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Laboratory of Theory of Biopolymers 2018