Predicted ligand sequences (modelled structure)


ADAN-name: BEM1-D2_1SEM-1.PDB (view again the scoring matrix)

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

position 1 2 3 4 5 6 7 8 9 10
poly-Ala A
A
 A
A
 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 8.105 ΔGbinding -2.194
TOTAL
 5.911
Backbone Hb 0.000 Cis_bond 0.000
Sidechain Hb 0.000 Torsional clash 1.899
Van der Waals -3.733 Backbone clash 0.035
Electrostatics -0.104 Helix dipole 0.000
Solvation Polar 2.832 Water bridges -0.001
Solvation Hyd -6.111 Disulfide 0.000
VdW clashes 0.246 Electrost. Kon -0.155
Entropy sc 0.675 Part.cov.bonds 0.000
Entropy mc

2.257

 ΔGstability

46.232
       

Predicted ligand sequences for model [BEM1-D2_1SEM-1.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-1.PDB  

(data)
# Predicted Sequences Value Calculate
1 WLWRYLRRRY 0.0
2 WLWRYFRRRY 0.01
3 WLWRHLRRRY 0.04
4 WLWRHFRRRY 0.06
5 ILWRYLRRRY 0.06
6 ILWRYFRRRY 0.08
7 ILWRHLRRRY 0.1
8 ILWRHFRRRY 0.12
9 WLWRYLRRRW 0.17
10 WLWRYFRRRW 0.19
11 WLWRHLRRRW 0.21
12 ILWRYLRRRW 0.23
13 WLWRHFRRRW 0.23
14 ILWRYFRRRW 0.25
15 WLWRMLRRRY 0.25
16 WLWRMFRRRY 0.26
17 WLFRYLRRRY 0.28
18 ILWRHLRRRW 0.28
19 ILWRHFRRRW 0.29
20 WLFRYFRRRY 0.29
21 ILWRMLRRRY 0.31
22 WLFRHLRRRY 0.32
23 ILWRMFRRRY 0.33
24 WLFRHFRRRY 0.33
25 ILFRYLRRRY 0.34
26 FLWRYLRRRY 0.35
27 ILFRYFRRRY 0.35
28 WLYRYLRRRY 0.36
29 WLYRYFRRRY 0.37
30 FLWRYFRRRY 0.37
31 ILFRHLRRRY 0.38
32 ILFRHFRRRY 0.4
33 WLYRHLRRRY 0.4
34 FLWRHLRRRY 0.4
35 FLWRHFRRRY 0.41
36 ILYRYLRRRY 0.42
37 WLYRHFRRRY 0.42
38 WLWRMLRRRW 0.42
39 ILYRYFRRRY 0.44
40 WLWRMFRRRW 0.44
41 WLFRYLRRRW 0.45
42 WLFRYFRRRW 0.46
43 ILYRHLRRRY 0.46
44 WLWRYLRRRF 0.47
45 ILYRHFRRRY 0.48
46 ILWRMLRRRW 0.48
47 WLFRHLRRRW 0.49
48 WLWRYFRRRF 0.49
49 ILWRMFRRRW 0.5
50 WLFRHFRRRW 0.51
51 WLWRHLRRRF 0.51
52 ILFRYLRRRW 0.51
53 WLFRMLRRRY 0.52
54 ILFRYFRRRW 0.52
55 ILWRYLRRRF 0.53
56 WLYRYLRRRW 0.53
57 WLWRHFRRRF 0.53
58 FLWRYLRRRW 0.53
59 WLFRMFRRRY 0.54
60 FLWRYFRRRW 0.54
61 ILWRYFRRRF 0.55
62 ILFRHLRRRW 0.55
63 WLYRYFRRRW 0.55
64 ILFRHFRRRW 0.57
65 WLYRHLRRRW 0.57
66 FLWRHLRRRW 0.57
67 FLWRHFRRRW 0.58
68 ILWRHLRRRF 0.58
69 ILYRYLRRRW 0.59
70 ILWRHFRRRF 0.59
71 ILFRMLRRRY 0.59
72 WLYRHFRRRW 0.59
73 FLWRMLRRRY 0.6
74 ILFRMFRRRY 0.6
75 WLYRMLRRRY 0.61
76 ILYRYFRRRW 0.61
77 WLYRMFRRRY 0.62
78 FLWRMFRRRY 0.62
79 FLFRYLRRRY 0.63
80 FLFRYFRRRY 0.64
81 ILYRHLRRRW 0.64
82 ILYRHFRRRW 0.65
83 FLFRHLRRRY 0.67
84 ILYRMLRRRY 0.67
85 ILYRMFRRRY 0.68
86 FLFRHFRRRY 0.69
87 WLFRMLRRRW 0.7
88 WLFRMFRRRW 0.71
89 FLYRYLRRRY 0.71
90 WLWRMLRRRF 0.72
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 WLWRMLRRRY

5.46

-16.46

-11.0
2 WLWRHLRRRY

6.19

-16.77

-10.58
3 ILWRMLRRRY

6.16

-16.61

-10.45
4 ILWRYFRRRY

6.35

-16.78

-10.43
5 WLWRYFRRRY

6.24

-16.43

-10.19
6 ILWRHLRRRY

6.31

-16.03

-9.72
7 WLWRHFRRRY

6.36

-15.69

-9.33
8 ILFRYLRRRY

6.55

-15.76

-9.21
9 ILWRMFRRRY

6.51

-15.71

-9.2
10 WLWRYLRRRY

5.7

-14.59

-8.89
11 ILWRYLRRRY

5.98

-14.73

-8.75
12 WLFRHLRRRY

5.91

-14.65

-8.74
13 WLWRMFRRRY

7.31

-16.01

-8.7
14 WLYRYLRRRY

6.17

-14.77

-8.6
15 WLYRYFRRRY

6.49

-15.08

-8.59
16 WLFRHFRRRY

6.59

-15.17

-8.58
17 FLWRYFRRRY

6.6

-14.89

-8.29
18 ILFRYFRRRY

6.41

-14.69

-8.28
19 FLWRYLRRRY

5.89

-14.03

-8.14
20 ILWRYFRRRW

6.44

-14.3

-7.86
21 ILWRHFRRRW

6.46

-14.28

-7.82
22 WLFRYLRRRY

6.19

-13.92

-7.73
23 ILWRHFRRRY

7.39

-14.92

-7.53
24 ILWRHLRRRW

6.35

-12.29

-5.94
25 WLFRYFRRRY

8.3

-14.03

-5.73
26 WLWRYFRRRW

6.86

-12.48

-5.62
27 ILWRYLRRRW

5.81

-11.34

-5.53
28 WLWRHFRRRW

7.03

-11.83

-4.8
29 WLWRHLRRRW

6.53

-10.88

-4.35
30 WLWRYLRRRW

7.09

-11.16

-4.07

 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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