Predicted ligand sequences (modelled structure)


ADAN-name: CYK3_1QCF-17.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
G
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 13.331 ΔGbinding 4.288
TOTAL
 17.619
Backbone Hb -0.637 Cis_bond 0.000
Sidechain Hb -0.637 Torsional clash 0.318
Van der Waals -4.297 Backbone clash 0.069
Electrostatics 0.037 Helix dipole 0.000
Solvation Polar 3.889 Water bridges -0.001
Solvation Hyd -6.254 Disulfide 0.000
VdW clashes 6.926 Electrost. Kon -0.012
Entropy sc 0.813 Part.cov.bonds 0.000
Entropy mc

4.143

 ΔGstability

50.654
       

Predicted ligand sequences for model [CYK3_1QCF-17.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).
 
  CYK3_1QCF-17.PDB  

(data)
# Predicted Sequences Value Calculate
1 FPWMDGRAF 0.0
2 FPWMDGRAY 0.02
3 FPFMDGRAF 0.06
4 FPFMDGRAY 0.09
5 FIWMDGRAF 0.12
6 FIWMDGRAY 0.14
7 FPYMDGRAF 0.17
8 FIFMDGRAF 0.18
9 FPYMDGRAY 0.19
10 FIFMDGRAY 0.2
11 LPWMDGRAF 0.24
12 LPWMDGRAY 0.27
13 WPWMDGRAF 0.28
14 FIYMDGRAF 0.29
15 FRWMDGRAF 0.3
16 WPWMDGRAY 0.3
17 FIYMDGRAY 0.31
18 LPFMDGRAF 0.31
19 FRWMDGRAY 0.33
20 LPFMDGRAY 0.33
21 WPFMDGRAF 0.34
22 LIWMDGRAF 0.36
23 FRFMDGRAF 0.36
24 WPFMDGRAY 0.37
25 LIWMDGRAY 0.39
26 FRFMDGRAY 0.39
27 WIWMDGRAF 0.4
28 LIFMDGRAF 0.42
29 LPYMDGRAF 0.42
30 WIWMDGRAY 0.42
31 LPYMDGRAY 0.44
32 LIFMDGRAY 0.45
33 WPYMDGRAF 0.45
34 WIFMDGRAF 0.46
35 FRYMDGRAF 0.47
36 WPYMDGRAY 0.47
37 WIFMDGRAY 0.48
38 FPWIDGRAF 0.49
39 FRYMDGRAY 0.5
40 FPWIDGRAY 0.51
41 LIYMDGRAF 0.53
42 FPFIDGRAF 0.55
43 LRWMDGRAF 0.55
44 LIYMDGRAY 0.56
45 LRWMDGRAY 0.57
46 FPFIDGRAY 0.57
47 WIYMDGRAF 0.57
48 WRWMDGRAF 0.58
49 WIYMDGRAY 0.59
50 FIWIDGRAF 0.6
51 WRWMDGRAY 0.6
52 LRFMDGRAF 0.61
53 FIWIDGRAY 0.63
54 LRFMDGRAY 0.63
55 WRFMDGRAF 0.64
56 FPYIDGRAF 0.66
57 FIFIDGRAF 0.67
58 WRFMDGRAY 0.67
59 FPYIDGRAY 0.68
60 FIFIDGRAY 0.69
61 LRYMDGRAF 0.72
62 LPWIDGRAF 0.73
63 LRYMDGRAY 0.74
64 WRYMDGRAF 0.75
65 LPWIDGRAY 0.76
66 WPWIDGRAF 0.77
67 FIYIDGRAF 0.78
68 WRYMDGRAY 0.78
69 WPWIDGRAY 0.79
70 FRWIDGRAF 0.79
71 FIYIDGRAY 0.8
72 LPFIDGRAF 0.8
73 FRWIDGRAY 0.81
74 LPFIDGRAY 0.82
75 WPFIDGRAF 0.83
76 LIWIDGRAF 0.85
77 WPFIDGRAY 0.85
78 FRFIDGRAF 0.85
79 LIWIDGRAY 0.87
80 WIWIDGRAF 0.88
81 FRFIDGRAY 0.88
82 LIFIDGRAF 0.91
83 LPYIDGRAF 0.91
84 WIWIDGRAY 0.91
85 LPYIDGRAY 0.93
86 WPYIDGRAF 0.94
87 LIFIDGRAY 0.94
88 WIFIDGRAF 0.95
89 WPYIDGRAY 0.96
90 FRYIDGRAF 0.96
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 FPYMDGRAY

5.22

-5.55

-0.33
2 WPFMDGRAY

6.84

-6.67

0.17
3 WPWMDGRAF

7.45

-7.19

0.26
4 FPFMDGRAF

7.52

-6.93

0.59
5 LPFMDGRAY

7.42

-6.66

0.76
6 FIWMDGRAY

5.76

-4.47

1.29
7 WPFMDGRAF

7.88

-6.47

1.41
8 LPYMDGRAF

7.59

-6.11

1.48
9 FIFMDGRAY

6.98

-5.43

1.55
10 FPWMDGRAF

7.86

-6.27

1.59
11 LPFMDGRAF

7.4

-5.8

1.6
12 FIFMDGRAF

8.69

-6.77

1.92
13 FPWMDGRAY

8.17

-6.19

1.98
14 LPWMDGRAF

7.88

-5.88

2.0
15 FPYMDGRAF

8.69

-6.63

2.06
16 FPFMDGRAY

7.5

-5.03

2.47
17 WIWMDGRAY

7.87

-5.38

2.49
18 LIFMDGRAF

9.26

-6.74

2.52
19 FIYMDGRAY

7.81

-5.25

2.56
20 FIWMDGRAF

9.0

-6.39

2.61
21 WPWMDGRAY

8.22

-5.45

2.77
22 FRFMDGRAF

8.33

-5.47

2.86
23 LPWMDGRAY

8.73

-5.84

2.89
24 LIWMDGRAF

9.0

-6.02

2.98
25 FIYMDGRAF

8.52

-5.38

3.14
26 LIWMDGRAY

9.56

-6.02

3.54
27 WIWMDGRAF

8.62

-4.73

3.89
28 FRWMDGRAF

7.96

-4.07

3.89
29 FRFMDGRAY

7.6

-3.45

4.15
30 FRWMDGRAY

7.76

-3.3

4.46

 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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