Predicted ligand sequences


ADAN-name: 1Q4K2.PDB (view again the scoring matrix)

PDB name: [1Q4K.PDB]

Wild-type ligand sequence and binding properties                 (Help)

WT M Q S p P L
position 1 2 3 4 5 6
poly-Ala 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 3.380 ΔGbinding -10.725
TOTAL
 -7.345
Backbone Hb -6.238 Cis_bond 0.000
Sidechain Hb -1.912 Torsional clash 2.915
Van der Waals -10.422 Backbone clash 0.056
Electrostatics -1.827 Helix dipole 0.000
Solvation Polar 13.838 Water bridges -0.461
Solvation Hyd -13.951 Disulfide 0.000
VdW clashes 3.276 Electrost. Kon -1.478
Entropy sc 3.071 Part.cov.bonds 0.000
Entropy mc

2.465

 ΔGstability

-22.081
       

Predicted ligand sequences for template [1Q4K2.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).
 
  1Q4K2.PDB  

(data)
# Predicted Sequences Value Calculate
1 MWGyyy 0.0
2 MWGFyy 0.12
3 MWGEyy 0.28
4 MWGIyy 0.3
5 KWGyyy 0.42
6 WWGyyy 0.45
7 KWGFyy 0.54
8 WWGFyy 0.57
9 MWGLyy 0.64
10 RWGyyy 0.66
11 MWGyyR 0.7
12 KWGEyy 0.7
13 KWGIyy 0.72
14 WWGEyy 0.73
15 WWGIyy 0.75
16 EWGyyy 0.77
17 RWGFyy 0.78
18 MWGFyR 0.82
19 MWGyyW 0.86
20 MFGyyy 0.86
21 MWGyWy 0.88
22 EWGFyy 0.89
23 RWGEyy 0.94
24 RWGIyy 0.97
25 MWGFyW 0.98
26 MFGFyy 0.98
27 MWGEyR 0.98
28 MWGFWy 1.0
29 MWGIyR 1.01
30 EWGEyy 1.04
31 KWGLyy 1.06
32 EWGIyy 1.07
33 WWGLyy 1.08
34 KWGyyR 1.12
35 MFGEyy 1.14
36 MWGEyW 1.14
37 WWGyyR 1.15
38 MWGEWy 1.16
39 MWGIyW 1.16
40 MFGIyy 1.17
41 MWGIWy 1.19
42 KWGFyR 1.24
43 WWGFyR 1.27
44 KFGyyy 1.28
45 KWGyyW 1.28
46 WWGyyW 1.3
47 RWGLyy 1.3
48 KWGyWy 1.3
49 WFGyyy 1.31
50 WWGyWy 1.33
51 MWGLyR 1.34
52 RWGyyR 1.36
53 EWGLyy 1.4
54 KFGFyy 1.4
55 KWGEyR 1.4
56 KWGFyW 1.4
57 KWGFWy 1.42
58 WWGFyW 1.42
59 WWGEyR 1.43
60 WFGFyy 1.43
61 KWGIyR 1.43
62 WWGFWy 1.45
63 WWGIyR 1.46
64 EWGyyR 1.47
65 RWGFyR 1.48
66 MWGLyW 1.5
67 MFGLyy 1.5
68 MWGLWy 1.52
69 RFGyyy 1.52
70 RWGyyW 1.52
71 RWGyWy 1.54
72 KFGEyy 1.56
73 KWGEyW 1.56
74 MFGyyR 1.57
75 WWGEyW 1.58
76 KWGIyW 1.58
77 KWGEWy 1.58
78 KFGIyy 1.59
79 WFGEyy 1.59
80 MWGyWR 1.59
81 EWGFyR 1.59
82 WWGEWy 1.61
83 WWGIyW 1.61
84 KWGIWy 1.61
85 WFGIyy 1.62
86 EWGyyW 1.62
87 WWGIWy 1.63
88 EFGyyy 1.63
89 RWGFyW 1.64
90 RWGEyR 1.64
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 KWGFyy

2.78

-17.28

-14.5
2 EWGFyy

2.82

-17.31

-14.49
3 MWGyWy

3.03

-17.4

-14.37
4 MWGFWy

3.27

-17.48

-14.21
5 MWGLyy

2.9

-16.91

-14.01
6 MWGEyy

2.78

-16.68

-13.9
7 MWGFyy

2.87

-16.71

-13.84
8 MWGyyy

2.7

-16.35

-13.65
9 WWGyyy

2.68

-16.25

-13.57
10 WWGEyy

2.97

-16.41

-13.44
11 MFGFyy

2.77

-15.81

-13.04
12 MWGIyy

2.9

-15.87

-12.97
13 MWGyyR

2.55

-15.43

-12.88
14 WWGIyy

2.87

-15.65

-12.78
15 MFGyyy

2.26

-15.0

-12.74
16 WWGFyy

2.24

-14.97

-12.73
17 MWGFyW

2.68

-15.41

-12.73
18 MWGIyR

2.11

-14.82

-12.71
19 MWGyyW

2.8

-15.4

-12.6
20 RWGEyy

2.67

-14.97

-12.3
21 EWGyyy

2.62

-14.9

-12.28
22 RWGIyy

2.98

-15.22

-12.24
23 MWGFyR

2.4

-14.54

-12.14
24 KWGIyy

2.54

-14.6

-12.06
25 KWGEyy

2.27

-14.2

-11.93
26 KWGyyy

3.12

-14.78

-11.66
27 RWGyyy

2.47

-13.77

-11.3
28 EWGEyy

2.54

-13.79

-11.25
29 MWGEyR

2.69

-13.93

-11.24
30 RWGFyy

2.77

-13.42

-10.65

 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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