Project name: obj1 [mutate: YK59C, YP60C, AV61C, KY65C]

Status: done

Started: 2025-02-10 15:01:38
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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 KY65C,YP60C,YK59C,AV61C
Energy difference between WT (input) and mutated protein (by FoldX) 5.7578 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                                                       (00:00:26)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:01:39)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:02:04)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:05)
Show buried residues

Minimal score value
-3.284
Maximal score value
1.7651
Average score
-0.6432
Total score value
-77.1876

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 -1.2443
4 L C 0.0000
5 V C 0.5648
6 E C 0.2212
7 S C -0.4097
8 G C -0.8149
9 G C 0.0110
10 G C 0.9239
11 L C 1.4406
12 V C -0.0388
13 Q C -1.3373
14 P C -1.4890
15 G C -1.4138
16 G C -0.9793
17 S C -1.2326
18 L C -0.9638
19 R C -2.1483
20 L C 0.0000
21 S C -0.5419
22 C C 0.0000
23 A C -0.2017
24 A C 0.0000
25 S C -0.2017
26 D C 0.0000
27 F C 1.5458
28 T C 0.2525
29 F C 0.0000
30 R C -2.0321
31 S C -0.8846
32 Y C -1.2113
33 E C -1.1093
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 -0.2819
40 A C -0.9666
41 P C -1.2936
42 G C -1.4347
43 K C -2.1190
44 G C -1.0327
45 L C 0.4245
46 E C -0.2971
47 W C 0.3101
48 V C 0.0000
49 S C 0.0000
50 A C 0.0000
51 I C 0.0000
52 S C -0.9224
53 G C -1.2599
54 S C -1.2498
55 G C -1.1280
56 G C -0.7960
57 S C -0.9968
58 T C -1.2062
59 K C -1.6814 mutated: YK59C
60 P C -0.8432 mutated: YP60C
61 V C -0.7459 mutated: AV61C
62 D C -1.5593
63 S C -0.8489
64 V C 0.0000
65 Y C 0.2599 mutated: KY65C
66 G C -0.1634
67 R C 0.0000
68 F C 0.0000
69 T C -0.5793
70 I C 0.0000
71 S C -0.5845
72 R C -1.3656
73 D C -1.9820
74 N C -2.1912
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 -0.6724
81 L C 0.0000
82 Q C -1.2396
83 M C 0.0000
84 N C -1.3356
85 S C -1.2327
86 L C 0.0000
87 R C -2.4723
88 A C -1.8894
89 E C -2.3441
90 D C 0.0000
91 T C -0.4216
92 A C 0.0000
93 I C 1.0770
94 Y C 0.0000
95 Y C 0.6338
96 C C 0.0000
97 A C 0.0000
98 R C 0.0000
99 L C 0.0000
100 R C -3.1556
101 D C -3.2840
102 G C -1.9779
103 F C -1.3397
104 N C -2.3262
105 K C -3.1281
106 G C -1.8650
107 F C -0.9579
108 D C -1.0994
109 Y C -0.2104
110 W C 0.5562
111 G C -0.0702
112 Q C -0.8792
113 G C 0.1067
114 T C 0.5812
115 L C 1.7651
116 V C 0.0000
117 T C 0.3370
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