Predicted ligand sequences (modelled structure)


ADAN-name: BEM1-D2_1SEM-7.PDB (view again the scoring matrix)

Starting poly-Ala ligand sequence and binding properties                 (Help)

position 1 2 3 4 5 6 7 8
poly-Ala
A
G
 A
A
A
 A
A
A

Grey: Restrictive positions; only 1 or 2 residues predicted after FoldX analysis

Yellow: Tolerant positions; more than 10 residues predicted after FoldX analysis

 

WT ligand    

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Intraclash 3.916 ΔGbinding 0.547
TOTAL
 4.463
Backbone Hb 0.000 Cis_bond 0.000
Sidechain Hb -0.000 Torsional clash 0.300
Van der Waals -3.069 Backbone clash 0.005
Electrostatics 0.029 Helix dipole 0.000
Solvation Polar 2.992 Water bridges -0.106
Solvation Hyd -4.481 Disulfide 0.000
VdW clashes 2.859 Electrost. Kon 0.045
Entropy sc 0.329 Part.cov.bonds 0.000
Entropy mc

1.649

 ΔGstability

47.357
       

Predicted ligand sequences for model [BEM1-D2_1SEM-7.PDB]

(from FoldX scoring matrices).
If your favourite sequence is not included in this list, please visit the ADAN section Prediction from a query sequence).
 
  BEM1-D2_1SEM-7.PDB  

(data)
# Predicted Sequences Value Calculate
1 WRHFFPWE 0.0
2 WRKFFPWE 0.01
3 WRRFFPWE 0.06
4 WRHFFYWE 0.2
5 WRKFFYWE 0.21
6 WRRFFYWE 0.26
7 WRHFFRWE 0.35
8 WRKFFRWE 0.36
9 WRHFYPWE 0.37
10 WRKFYPWE 0.38
11 WRHRFPWE 0.39
12 WRKRFPWE 0.4
13 WRRFFRWE 0.41
14 WRRFYPWE 0.43
15 WKHFFPWE 0.43
16 WKKFFPWE 0.44
17 WRRRFPWE 0.46
18 WRHFFPRE 0.47
19 WRKFFPRE 0.48
20 WKRFFPWE 0.5
21 WRRFFPRE 0.53
22 WRHFYYWE 0.57
23 WRKFYYWE 0.58
24 WRHRFYWE 0.59
25 WRKRFYWE 0.6
26 WKHFFYWE 0.63
27 WRRFYYWE 0.63
28 WKKFFYWE 0.64
29 WRRRFYWE 0.66
30 WRHFFYRE 0.67
31 WRKFFYRE 0.68
32 WKRFFYWE 0.7
33 WRHFYRWE 0.72
34 WRRFFYRE 0.73
35 WRKFYRWE 0.73
36 WRHRFRWE 0.74
37 WRKRFRWE 0.75
38 WRHRYPWE 0.76
39 WRKRYPWE 0.77
40 WKHFFRWE 0.78
41 WRRFYRWE 0.79
42 WKKFFRWE 0.79
43 WKHFYPWE 0.8
44 WRRRFRWE 0.81
45 WKKFYPWE 0.81
46 WRHFFRRE 0.82
47 WKHRFPWE 0.83
48 WRRRYPWE 0.83
49 WRKFFRRE 0.83
50 WKKRFPWE 0.84
51 WRHFYPRE 0.84
52 WRKFYPRE 0.85
53 WKRFFRWE 0.85
54 WRHRFPRE 0.86
55 WRKRFPRE 0.87
56 WKRFYPWE 0.87
57 WRRFFRRE 0.89
58 WKRRFPWE 0.89
59 WKHFFPRE 0.91
60 WRRFYPRE 0.91
61 WKKFFPRE 0.92
62 WRRRFPRE 0.93
63 WRHRYYWE 0.96
64 WRKRYYWE 0.97
65 WKRFFPRE 0.97
66 WKHFYYWE 1.0
67 WKKFYYWE 1.01
68 WRRRYYWE 1.03
69 WKHRFYWE 1.03
70 WKKRFYWE 1.04
71 WRHFYYRE 1.04
72 WRKFYYRE 1.05
73 WRHRFYRE 1.06
74 WRKRFYRE 1.07
75 WKRFYYWE 1.07
76 WKRRFYWE 1.09
77 WKHFFYRE 1.1
78 WRRFYYRE 1.1
79 WRHRYRWE 1.11
80 WKKFFYRE 1.11
81 WRKRYRWE 1.12
82 WRRRFYRE 1.13
83 WKHFYRWE 1.16
84 WKKFYRWE 1.17
85 WKRFFYRE 1.17
86 WKHRFRWE 1.18
87 WRRRYRWE 1.18
88 WKKRFRWE 1.19
89 WRHFYRRE 1.19
90 WKHRYPWE 1.2
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 WRRRFYWE

3.54

-10.22

-6.68
2 WRRRFPWE

3.18

-9.36

-6.18
3 WRHRFPWE

2.92

-8.55

-5.63
4 WRRFFPRE

2.6

-8.03

-5.43
5 WRHFFPRE

2.31

-7.7

-5.39
6 WRKFFPWE

3.33

-8.52

-5.19
7 WRHRFYWE

3.1

-8.21

-5.11
8 WRKRFYWE

3.47

-8.55

-5.08
9 WRKFFPRE

2.44

-7.49

-5.05
10 WRKFYPWE

3.14

-8.03

-4.89
11 WRHFFRWE

3.73

-8.38

-4.65
12 WRKRFPWE

3.54

-8.13

-4.59
13 WKRFFPWE

3.4

-7.96

-4.56
14 WRHFFPWE

2.32

-6.81

-4.49
15 WRRFFPWE

2.95

-7.31

-4.36
16 WRHFYPWE

3.15

-7.44

-4.29
17 WRRFYPWE

3.37

-7.66

-4.29
18 WRHFFYRE

2.53

-6.49

-3.96
19 WRHFYYWE

3.22

-7.16

-3.94
20 WRKFFRWE

3.71

-7.63

-3.92
21 WRKFYYWE

3.35

-7.13

-3.78
22 WRKFFYWE

3.8

-7.45

-3.65
23 WRRFYYWE

2.81

-6.43

-3.62
24 WKHFFPWE

3.1

-6.4

-3.3
25 WKKFFPWE

2.15

-5.45

-3.3
26 WKHFFYWE

3.1

-6.39

-3.29
27 WRRFFRWE

3.47

-6.71

-3.24
28 WKKFFYWE

3.23

-6.2

-2.97
29 WRHFFYWE

2.08

-4.88

-2.8
30 WRRFFYWE

2.69

-5.05

-2.36

 NOTE: No more than 10 sequences can be selected for new calculations.

If your favourite sequence is not included in this list, please visit the ADAN section Prediction from a query sequence.

NOTE: No more than 10 sequences can be selected for new calculations.

If your favourite sequence is not included in this list, please visit the ADAN section Prediction from a query sequence.

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