Project name: obj1 [mutate: EA1C, QA39C, KG43C, DI62C, KF76C]

Status: done

Started: 2025-02-11 07:28:45
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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 DI62C,EA1C,KF76C,QA39C,KG43C
Energy difference between WT (input) and mutated protein (by FoldX) 2.70678 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                                        (00:01:15)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:34)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:35)
Show buried residues

Minimal score value
-3.3298
Maximal score value
1.8862
Average score
-0.3865
Total score value
-46.378

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 A C -0.1055 mutated: EA1C
2 V C 0.0051
3 Q C -0.8348
4 L C 0.0000
5 V C 0.5485
6 E C 0.2188
7 S C -0.4030
8 G C -0.8088
9 G C 0.0306
10 G C 0.9389
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 -2.1331
20 L C 0.0000
21 S C -0.5191
22 C C 0.0000
23 A C 0.3829
24 A C 0.0000
25 S C 0.0537
26 D C 0.0000
27 F C 1.5479
28 T C 0.2540
29 F C 0.0000
30 R C -2.0069
31 S C -0.8867
32 Y C -1.2168
33 E C -1.1447
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 A C 0.4794 mutated: QA39C
40 A C -0.3291
41 P C -0.7806
42 G C -0.7712
43 G C -0.8006 mutated: KG43C
44 G C -0.3622
45 L C 0.8082
46 E C -0.1213
47 W C 0.3872
48 V C 0.0000
49 S C 0.0000
50 A C 0.0000
51 I C 0.0000
52 S C -0.5842
53 G C -1.2262
54 S C -1.2016
55 G C -1.0537
56 G C -0.7345
57 S C -0.3027
58 T C 0.1987
59 Y C 1.0204
60 Y C 0.5807
61 A C 0.6940
62 I C 1.4601 mutated: DI62C
63 S C 0.1130
64 V C 0.0000
65 K C -1.1132
66 G C -1.1094
67 R C 0.0000
68 F C 0.0000
69 T C -0.6626
70 I C 0.0000
71 S C -0.5028
72 R C -0.7525
73 D C -0.6406
74 N C -0.9276
75 S C 0.0022
76 F C 1.3843 mutated: KF76C
77 N C 0.1374
78 T C 0.0000
79 L C 0.0000
80 Y C -0.5801
81 L C 0.0000
82 Q C -1.2190
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 -2.3409
90 D C 0.0000
91 T C -0.3247
92 A C 0.0000
93 I C 1.3778
94 Y C 0.0000
95 Y C 0.7387
96 C C 0.0000
97 A C 0.0000
98 R C 0.0000
99 L C 0.0000
100 R C -3.1644
101 D C -3.3298
102 G C -2.0850
103 F C -1.2304
104 N C -2.4263
105 K C -3.1795
106 G C -1.8834
107 F C -0.9554
108 D C -0.8739
109 Y C 0.1082
110 W C 0.4794
111 G C -0.1089
112 Q C -0.8904
113 G C 0.1885
114 T C 0.6360
115 L C 1.8862
116 V C 0.0000
117 T C 0.3603
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