Project name: obj1 [mutate: DY108C, WS110C, QW112C, LM115C]

Status: done

Started: 2025-02-11 02:43:04
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 LM115C,DY108C,QW112C,WS110C
Energy difference between WT (input) and mutated protein (by FoldX) 5.01929 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                                        (00:00:48)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:12)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:13)
Show buried residues

Minimal score value
-3.0216
Maximal score value
1.5454
Average score
-0.6108
Total score value
-73.2914

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 -1.8341
2 V C -0.8308
3 Q C -1.2098
4 L C 0.0000
5 V C 0.7349
6 E C 0.0000
7 S C -0.2946
8 G C -0.9306
9 G C -0.3002
10 G C 0.5823
11 L C 1.2619
12 V C -0.0678
13 Q C -1.3436
14 P C -1.4911
15 G C -1.4164
16 G C -0.9841
17 S C -1.2348
18 L C -0.9729
19 R C -2.1462
20 L C 0.0000
21 S C -0.5579
22 C C 0.0000
23 A C -0.3099
24 A C 0.0000
25 S C -0.2629
26 D C 0.0000
27 F C 1.5454
28 T C 0.2596
29 F C 0.0000
30 R C -2.0221
31 S C -0.8694
32 Y C -1.1805
33 E C -1.0683
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 -0.4276
40 A C -1.1092
41 P C -1.3203
42 G C -1.4259
43 K C -2.1116
44 G C -0.9991
45 L C 0.5161
46 E C -0.3293
47 W C 0.3724
48 V C 0.0000
49 S C 0.0000
50 A C 0.0000
51 I C 0.0000
52 S C -0.5759
53 G C -1.2326
54 S C -1.2239
55 G C -1.0817
56 G C -0.7345
57 S C -0.3025
58 T C 0.1989
59 Y C 0.6077
60 Y C -0.3559
61 A C -1.1386
62 D C -2.3443
63 S C -1.7150
64 V C 0.0000
65 K C -2.3847
66 G C -1.6175
67 R C 0.0000
68 F C 0.0000
69 T C -0.6722
70 I C 0.0000
71 S C -0.5624
72 R C -1.3626
73 D C -1.9805
74 N C -2.1901
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 -0.6487
81 L C 0.0000
82 Q C -1.2337
83 M C 0.0000
84 N C -1.3327
85 S C -1.2322
86 L C 0.0000
87 R C -2.4731
88 A C -1.8890
89 E C -2.3435
90 D C 0.0000
91 T C -0.6326
92 A C 0.0000
93 I C 0.8260
94 Y C 0.0000
95 Y C 0.8887
96 C C 0.0000
97 A C 0.0000
98 R C 0.0000
99 L C 0.0000
100 R C -2.4215
101 D C -3.0216
102 G C -2.0175
103 F C -1.1618
104 N C -2.3590
105 K C -2.8707
106 G C -1.2791
107 F C 0.2209
108 Y C 0.7062 mutated: DY108C
109 Y C 0.3124
110 S C 0.6444 mutated: WS110C
111 G C 0.0000
112 W C 1.2717 mutated: QW112C
113 G C 0.0000
114 T C 0.0000
115 M C 0.7254 mutated: LM115C
116 V C 0.0000
117 T C 0.0564
118 V C 0.0000
119 S C -0.7676
120 S C -1.0566
Download PDB file
View in 3Dmol
Play the video

Laboratory of Theory of Biopolymers 2018