Project name: 1745641 [mutate: IA4A, VA97A]

Status: done

Started: 2025-02-08 17:52:31
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Chain sequence(s) A: MQTILQDYANVVDGSFFRHWKLFSGMEAKNLQRLYNGLVERECEDGQEYSLLDQRSKAHIDSIALSIYKHVTSHEFSLPSWVGLASDMLTGGTLRVVAGGLQVKTINNPHG
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Mutated residues VA97A,IA4A
Energy difference between WT (input) and mutated protein (by FoldX) -0.53016 kcal/mol
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Simulation log
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:01:02)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:01:10)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:48)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:49)
Show buried residues

Minimal score value
-4.0712
Maximal score value
0.5241
Average score
-1.0395
Total score value
-115.3826

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 M A 0.3916
2 Q A -0.8995
3 T A -0.9672
4 A A -0.3144 mutated: IA4A
5 L A 0.0297
6 Q A -1.8629
7 D A -1.9958
8 Y A -0.4229
9 A A -1.1353
10 N A -1.6871
11 V A 0.3958
12 V A -0.2404
13 D A -1.7673
14 G A -0.8732
15 S A -0.4797
16 F A 0.1330
17 F A 0.4201
18 R A -1.6357
19 H A -0.9567
20 W A -0.1396
21 K A -1.1801
22 L A 0.4164
23 F A -0.1061
24 S A -0.6437
25 G A -0.6655
26 M A -0.9870
27 E A -2.4806
28 A A -1.8046
29 K A -2.9364
30 N A -2.3957
31 L A -1.5439
32 Q A -1.8917
33 R A -2.4422
34 L A -0.9799
35 Y A 0.0000
36 N A -1.2172
37 G A -1.4400
38 L A -0.6297
39 V A -1.0276
40 E A -2.5849
41 R A -3.3169
42 E A -2.6285
43 C A -2.6102
44 E A -4.0712
45 D A -4.0701
46 G A -3.1278
47 Q A -2.7874
48 E A -2.4426
49 Y A -0.3665
50 S A -0.1110
51 L A 0.3902
52 L A -0.5328
53 D A -1.6222
54 Q A -2.4890
55 R A -2.8425
56 S A -1.4904
57 K A -1.7730
58 A A -1.5522
59 H A -1.2702
60 I A -0.3217
61 D A -0.3499
62 S A -0.1903
63 I A 0.0501
64 A A 0.0000
65 L A 0.0775
66 S A -0.4285
67 I A 0.0000
68 Y A -0.3399
69 K A -1.8929
70 H A -1.7464
71 V A -0.7027
72 T A -1.0374
73 S A -1.5639
74 H A -1.8606
75 E A -1.7320
76 F A 0.1106
77 S A -0.0827
78 L A 0.4353
79 P A 0.0613
80 S A -0.0534
81 W A 0.4519
82 V A 0.5241
83 G A -0.2818
84 L A -0.1958
85 A A 0.0000
86 S A -0.0917
87 D A -1.0519
88 M A 0.0000
89 L A 0.3599
90 T A -0.3357
91 G A -1.0461
92 G A -1.0933
93 T A -1.2317
94 L A -1.2392
95 R A -2.0752
96 V A 0.0000
97 A A -0.7975 mutated: VA97A
98 A A -0.8818
99 G A -0.4742
100 G A -0.3689
101 L A -0.0358
102 Q A -1.4831
103 V A -1.1840
104 K A -1.9521
105 T A -1.3901
106 I A -0.4978
107 N A -1.7259
108 N A -1.7441
109 P A -1.4523
110 H A -1.8370
111 G A -1.4218
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Laboratory of Theory of Biopolymers 2018