Project name: obj1 [mutate: GC10C, WL47C, YN95C]

Status: done

Started: 2025-02-10 12:30:39
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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 GC10C,YN95C,WL47C
Energy difference between WT (input) and mutated protein (by FoldX) 6.81701 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                                        (00:00:43)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:06)
Show buried residues

Minimal score value
-3.3174
Maximal score value
1.9955
Average score
-0.6164
Total score value
-73.9667

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 -2.0068
2 V C -0.9367
3 Q C -1.2709
4 L C 0.0000
5 V C 0.4993
6 E C 0.1489
7 S C -0.2827
8 G C -0.5621
9 G C 0.5592
10 C C 1.8873 mutated: GC10C
11 L C 1.8976
12 V C 0.1685
13 Q C -1.3483
14 P C -1.4944
15 G C -1.4168
16 G C -0.9900
17 S C -1.2472
18 L C -0.8332
19 R C -2.1353
20 L C 0.0000
21 S C -0.5265
22 C C 0.0000
23 A C -0.2022
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 -2.0330
31 S C -0.8870
32 Y C -1.2169
33 E C -1.1329
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 -0.2262
40 A C -0.9536
41 P C -1.2906
42 G C -1.4168
43 K C -2.0996
44 G C -0.9926
45 L C 0.5834
46 E C -0.1018
47 L C 0.8046 mutated: WL47C
48 V C 0.0000
49 S C 0.0000
50 A C 0.0000
51 I C 0.0000
52 S C -0.5409
53 G C -1.2461
54 S C -1.2292
55 G C -1.0821
56 G C -0.7346
57 S C -0.2425
58 T C 0.3411
59 Y C 0.9109
60 Y C -0.1120
61 A C -0.9572
62 D C -2.3031
63 S C -1.7079
64 V C 0.0000
65 K C -2.3335
66 G C -1.6115
67 R C 0.0000
68 F C 0.0000
69 T C -0.6344
70 I C 0.0000
71 S C -0.5622
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 -0.6694
81 L C 0.0000
82 Q C -1.2402
83 M C 0.0000
84 N C -1.3382
85 S C -1.2351
86 L C 0.0000
87 R C -2.4750
88 A C -1.8925
89 E C -2.3448
90 D C 0.0000
91 T C -0.3299
92 A C 0.0000
93 I C 1.0887
94 Y C 0.0000
95 N C 0.3366 mutated: YN95C
96 C C 0.0000
97 A C 0.0000
98 R C 0.0000
99 L C 0.0000
100 R C -3.1752
101 D C -3.3174
102 G C -2.0546
103 F C -1.1354
104 N C -2.3972
105 K C -3.1647
106 G C -1.8853
107 F C -0.9857
108 D C -1.1261
109 Y C -0.2783
110 W C 0.3337
111 G C -0.2495
112 Q C -0.9979
113 G C -0.0558
114 T C 0.6684
115 L C 1.9955
116 V C 0.0000
117 T C 0.5951
118 V C 0.0000
119 S C -0.7804
120 S C -1.0628
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Laboratory of Theory of Biopolymers 2018