Predicted ligand sequences (modelled structure)


ADAN-name: BEM1-D1_JO8-LCK-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    

(Help)

Intraclash 9.306 ΔGbinding -3.544
TOTAL
 5.762
Backbone Hb -1.275 Cis_bond 0.000
Sidechain Hb -1.275 Torsional clash 0.255
Van der Waals -2.885 Backbone clash 0.006
Electrostatics 0.109 Helix dipole 0.000
Solvation Polar 3.439 Water bridges -0.015
Solvation Hyd -3.996 Disulfide 0.000
VdW clashes 0.063 Electrost. Kon 0.132
Entropy sc 0.665 Part.cov.bonds 0.000
Entropy mc

1.238

 ΔGstability

48.734
       

Predicted ligand sequences for model [BEM1-D1_JO8-LCK-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-D1_JO8-LCK-7.PDB  

(data)
# Predicted Sequences Value Calculate
1 FMPGPPRW 0.0
2 FMPGWPRW 0.04
3 FMRGPPRW 0.2
4 FMHGPPRW 0.21
5 FMRGWPRW 0.24
6 FMPGPKRW 0.24
7 FMHGWPRW 0.25
8 FMPGPRRW 0.27
9 FMPGWKRW 0.28
10 FMPGMPRW 0.3
11 FMPGPLRW 0.31
12 FMPGWRRW 0.31
13 FMKGPPRW 0.32
14 FMPGPVRW 0.34
15 FMPGWLRW 0.35
16 FMPGNPRW 0.36
17 FMKGWPRW 0.36
18 FMPGWVRW 0.38
19 FMSGPPRW 0.39
20 FMSGWPRW 0.43
21 FMRGPKRW 0.44
22 FMHGPKRW 0.45
23 FMRGPRRW 0.47
24 FMHGPRRW 0.47
25 FMRGWKRW 0.48
26 FMHGWKRW 0.49
27 FMRGMPRW 0.51
28 FMRGWRRW 0.51
29 FMRGPLRW 0.51
30 FMHGMPRW 0.51
31 FMHGWRRW 0.52
32 FMHGPLRW 0.52
33 FMRGPVRW 0.54
34 FMHGPVRW 0.55
35 FMPGMKRW 0.55
36 FMKGPKRW 0.56
37 FMRGNPRW 0.56
38 FMRGWLRW 0.56
39 FMHGWLRW 0.56
40 FMHGNPRW 0.57
41 FMPGMRRW 0.57
42 FMRGWVRW 0.58
43 FMKGPRRW 0.58
44 FMHGWVRW 0.59
45 FMPGNKRW 0.6
46 FMKGWKRW 0.6
47 FMPGNRRW 0.62
48 FMPGMLRW 0.62
49 FMKGMPRW 0.62
50 FMKGPLRW 0.63
51 FMKGWRRW 0.63
52 FMSGPKRW 0.64
53 FMPGMVRW 0.64
54 FMKGPVRW 0.66
55 FMSGPRRW 0.66
56 FMKGWLRW 0.67
57 FMPGNLRW 0.67
58 FMSGWKRW 0.68
59 FMKGNPRW 0.68
60 FMPGNVRW 0.69
61 FMSGWRRW 0.7
62 FMKGWVRW 0.7
63 FMSGMPRW 0.7
64 FMSGPLRW 0.71
65 FMSGPVRW 0.73
66 FMSGNPRW 0.75
67 FMRGMKRW 0.75
68 FMSGWLRW 0.75
69 FMHGMKRW 0.76
70 FMSGWVRW 0.77
71 FMRGMRRW 0.77
72 FMHGMRRW 0.78
73 FMRGNKRW 0.8
74 FMHGNKRW 0.81
75 FMRGNRRW 0.82
76 FMRGMLRW 0.82
77 FMHGNRRW 0.83
78 FMHGMLRW 0.83
79 FMRGMVRW 0.84
80 FMHGMVRW 0.85
81 FMKGMKRW 0.87
82 FMRGNLRW 0.87
83 FMHGNLRW 0.88
84 FMKGMRRW 0.89
85 FMRGNVRW 0.89
86 FMHGNVRW 0.9
87 FMKGNKRW 0.92
88 FMKGMLRW 0.94
89 FMKGNRRW 0.94
90 FMSGMKRW 0.94
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 FMPGPLRW

7.62

-9.49

-1.87
2 FMRGPPRW

7.49

-8.46

-0.97
3 FMSGPPRW

7.01

-7.8

-0.79
4 FMPGPRRW

6.69

-7.29

-0.6
5 FMRGPKRW

7.88

-8.34

-0.46
6 FMHGPKRW

7.82

-8.24

-0.42
7 FMPGPKRW

8.9

-9.26

-0.36
8 FMPGPVRW

8.13

-8.35

-0.22
9 FMPGNPRW

6.76

-6.89

-0.13
10 FMPGPPRW

8.09

-8.12

-0.03
11 FMKGPPRW

8.18

-8.01

0.17
12 FMHGMPRW

7.87

-7.69

0.18
13 FMPGWPRW

7.0

-6.71

0.29
14 FMRGPRRW

8.26

-7.89

0.37
15 FMHGPRRW

7.23

-6.48

0.75
16 FMHGPPRW

7.54

-6.73

0.81
17 FMRGPLRW

8.3

-7.44

0.86
18 FMHGWKRW

7.63

-6.64

0.99
19 FMHGWPRW

7.79

-6.76

1.03
20 FMRGMPRW

7.62

-6.38

1.24
21 FMPGWVRW

8.7

-7.41

1.29
22 FMPGWLRW

9.02

-7.52

1.5
23 FMPGWKRW

9.17

-7.52

1.65
24 FMPGMPRW

8.47

-6.75

1.72
25 FMRGWRRW

7.61

-5.86

1.75
26 FMPGWRRW

8.32

-6.56

1.76
27 FMKGWPRW

8.9

-6.94

1.96
28 FMRGWPRW

10.09

-7.97

2.12
29 FMRGWKRW

8.87

-6.52

2.35
30 FMSGWPRW

9.17

-6.37

2.8

 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.

  Comments or questions on the site? Send a mail to adandatabase@umh.es                                                             DISCLAIMER