Predicted ligand sequences (modelled structure)


ADAN-name: SHO1_1QKX-26.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
poly-Ala 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 12.137 ΔGbinding 1.150
TOTAL
 13.287
Backbone Hb -0.637 Cis_bond 0.000
Sidechain Hb -0.637 Torsional clash 0.506
Van der Waals -4.688 Backbone clash 0.008
Electrostatics 0.251 Helix dipole 0.000
Solvation Polar 5.034 Water bridges 0.000
Solvation Hyd -6.302 Disulfide 0.000
VdW clashes 3.981 Electrost. Kon 0.247
Entropy sc 0.782 Part.cov.bonds 0.000
Entropy mc

2.613

 ΔGstability

60.962
       

Predicted ligand sequences for model [SHO1_1QKX-26.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).
 
  SHO1_1QKX-26.PDB  

(data)
# Predicted Sequences Value Calculate
1 DDGPRRFEK 0.0
2 DEGPRRFEK 0.0
3 DDGPKRFEK 0.04
4 DEGPKRFEK 0.04
5 DRGPRRFEK 0.11
6 DDGPHRFEK 0.13
7 DEGPHRFEK 0.13
8 DRGPKRFEK 0.15
9 TEGPRRFEK 0.23
10 TDGPRRFEK 0.23
11 DRGPHRFEK 0.24
12 TEGPKRFEK 0.27
13 TDGPKRFEK 0.27
14 DDGPRRFPK 0.29
15 DDGPRRFEH 0.29
16 DEGPRRFEH 0.29
17 DEGPRRFPK 0.29
18 DEGPKRFPK 0.33
19 HEGPRRFEK 0.33
20 DDGPKRFEH 0.33
21 HDGPRRFEK 0.33
22 DEGPKRFEH 0.33
23 DDGPKRFPK 0.33
24 TRGPRRFEK 0.34
25 TDGPHRFEK 0.36
26 HEGPKRFEK 0.36
27 TEGPHRFEK 0.36
28 HDGPKRFEK 0.37
29 TRGPKRFEK 0.38
30 DDGPRRFEW 0.38
31 DEGPRRFEW 0.38
32 DRGPRRFPK 0.4
33 DRGPRRFEH 0.4
34 DDGPKRFEW 0.42
35 DEGPHRFPK 0.42
36 DDGPHRFEH 0.42
37 DEGPKRFEW 0.42
38 DDGPHRFPK 0.42
39 DEGPHRFEH 0.42
40 HRGPRRFEK 0.43
41 DRGPKRFPK 0.44
42 DRGPKRFEH 0.44
43 HDGPHRFEK 0.46
44 HEGPHRFEK 0.46
45 TRGPHRFEK 0.47
46 HRGPKRFEK 0.47
47 DRGPRRFEW 0.49
48 TEGPRRFEH 0.51
49 DDGPHRFEW 0.51
50 DEGPHRFEW 0.51
51 TDGPRRFEH 0.52
52 TDGPRRFPK 0.52
53 TEGPRRFPK 0.52
54 DRGPHRFPK 0.53
55 DRGPHRFEH 0.53
56 DRGPKRFEW 0.53
57 TEGPKRFEH 0.55
58 TEGPKRFPK 0.55
59 TDGPKRFPK 0.56
60 HRGPHRFEK 0.56
61 TDGPKRFEH 0.56
62 DDGPRRFPH 0.58
63 DEGPRRFPH 0.58
64 TEGPRRFEW 0.6
65 HEGPRRFEH 0.61
66 TDGPRRFEW 0.61
67 HEGPRRFPK 0.61
68 HDGPRRFEH 0.61
69 HDGPRRFPK 0.62
70 DEGPKRFPH 0.62
71 TRGPRRFPK 0.62
72 DRGPHRFEW 0.62
73 DDGPKRFPH 0.62
74 TRGPRRFEH 0.62
75 TEGPKRFEW 0.64
76 TEGPHRFEH 0.64
77 TDGPHRFEH 0.65
78 TDGPKRFEW 0.65
79 HEGPKRFEH 0.65
80 HEGPKRFPK 0.65
81 TEGPHRFPK 0.65
82 TDGPHRFPK 0.65
83 HDGPKRFPK 0.66
84 HDGPKRFEH 0.66
85 TRGPKRFEH 0.66
86 DDGPRRFPW 0.67
87 TRGPKRFPK 0.67
88 DEGPRRFPW 0.67
89 DRGPRRFPH 0.69
90 HEGPRRFEW 0.7
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 DDGPRRFPK

7.67

-10.03

-2.36
2 DEGPKRFEK

7.46

-9.74

-2.28
3 DEGPHRFEK

7.55

-9.81

-2.26
4 HDGPRRFEK

7.48

-9.71

-2.23
5 DRGPKRFEK

7.63

-9.66

-2.03
6 DEGPRRFPK

7.64

-9.28

-1.64
7 DEGPKRFPK

8.12

-9.42

-1.3
8 HEGPRRFEK

7.74

-8.72

-0.98
9 DDGPRRFEH

7.7

-8.61

-0.91
10 DDGPKRFPK

7.8

-8.67

-0.87
11 DRGPHRFEK

7.71

-8.5

-0.79
12 DEGPRRFEK

7.84

-8.62

-0.78
13 DEGPRRFEH

8.12

-8.52

-0.4
14 HDGPKRFEK

7.5

-7.85

-0.35
15 DEGPKRFEH

7.45

-7.72

-0.27
16 DDGPKRFEH

7.86

-7.75

0.11
17 DDGPHRFEK

7.52

-7.28

0.24
18 TDGPRRFEK

8.43

-7.83

0.6
19 DDGPRRFEK

7.82

-7.14

0.68
20 HEGPKRFEK

8.18

-7.45

0.73
21 DDGPRRFEW

7.87

-7.02

0.85
22 DRGPRRFEK

7.76

-6.73

1.03
23 DDGPKRFEK

7.89

-6.61

1.28
24 TEGPKRFEK

8.49

-7.21

1.28
25 TDGPKRFEK

8.67

-7.28

1.39
26 TDGPHRFEK

8.46

-6.7

1.76
27 TEGPHRFEK

8.34

-6.4

1.94
28 TRGPKRFEK

8.47

-6.18

2.29
29 TRGPRRFEK

8.93

-6.46

2.47
30 TEGPRRFEK

8.59

-6.04

2.55

 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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