Predicted ligand sequences (modelled structure)


ADAN-name: LSB3_CKB-OOT-15.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 1.905 ΔGbinding -2.482
TOTAL
 -0.577
Backbone Hb -1.275 Cis_bond 0.000
Sidechain Hb -1.275 Torsional clash 0.451
Van der Waals -3.360 Backbone clash 0.174
Electrostatics 0.515 Helix dipole 0.000
Solvation Polar 3.789 Water bridges -0.170
Solvation Hyd -4.904 Disulfide 0.000
VdW clashes 0.012 Electrost. Kon 0.628
Entropy sc 0.673 Part.cov.bonds 0.000
Entropy mc

2.434

 ΔGstability

16.058
       

Predicted ligand sequences for model [LSB3_CKB-OOT-15.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).
 
  LSB3_CKB-OOT-15.PDB  

(data)
# Predicted Sequences Value Calculate
1 HFRRIIKRM 0.0
2 HFRRIIRRM 0.01
3 HFRRIILRM 0.12
4 HFRRIVKRM 0.14
5 HFRRIVRRM 0.15
6 HFFRIIRRM 0.18
7 HFFRIIKRM 0.18
8 HFWRIIKRM 0.18
9 HFWRIIRRM 0.19
10 HFRRVIRRM 0.23
11 HFRRVIKRM 0.23
12 HFRRIVLRM 0.26
13 HFFRIILRM 0.29
14 HFWRIILRM 0.3
15 HIRRIIKRM 0.3
16 HIRRIIRRM 0.31
17 HFFRIVKRM 0.32
18 HFWRIVRRM 0.33
19 HYRRIIKRM 0.33
20 HFWRIVKRM 0.33
21 HFFRIVRRM 0.33
22 HFRRVILRM 0.34
23 HYRRIIRRM 0.34
24 HFRRVVKRM 0.37
25 HFRRVVRRM 0.38
26 HFFRVIKRM 0.4
27 HFWRVIKRM 0.41
28 HFFRVIRRM 0.41
29 HFWRVIRRM 0.42
30 HIRRIILRM 0.42
31 HFFRIVLRM 0.43
32 HIRRIVKRM 0.44
33 HFWRIVLRM 0.44
34 HIRRIVRRM 0.45
35 HYRRIILRM 0.45
36 HFRRRIKRM 0.46
37 HFRRRIRRM 0.47
38 HYRRIVKRM 0.47
39 HYRRIVRRM 0.48
40 HFRRVVLRM 0.48
41 HIFRIIKRM 0.48
42 RFRRIIKRM 0.48
43 RFRRIIRRM 0.48
44 HIWRIIRRM 0.49
45 HIWRIIKRM 0.49
46 HIFRIIRRM 0.49
47 HYFRIIKRM 0.51
48 HYFRIIRRM 0.51
49 HYWRIIKRM 0.51
50 HYWRIIRRM 0.52
51 HFFRVILRM 0.52
52 HFWRVILRM 0.53
53 HIRRVIKRM 0.53
54 HIRRVIRRM 0.54
55 HFFRVVKRM 0.55
56 HFFRVVRRM 0.55
57 HFWRVVKRM 0.55
58 HIRRIVLRM 0.56
59 HYRRVIRRM 0.56
60 HFWRVVRRM 0.56
61 HYRRVIKRM 0.56
62 HFRRRILRM 0.58
63 HIFRIILRM 0.59
64 HYRRIVLRM 0.59
65 RFRRIILRM 0.59
66 HIWRIILRM 0.6
67 HFRRRVKRM 0.6
68 HFRRRVRRM 0.61
69 HIFRIVKRM 0.62
70 HYFRIILRM 0.62
71 RFRRIVKRM 0.62
72 HIFRIVRRM 0.63
73 RFRRIVRRM 0.63
74 HYWRIILRM 0.63
75 HIWRIVKRM 0.63
76 HFFRRIKRM 0.64
77 HIRRVILRM 0.64
78 HIWRIVRRM 0.64
79 RFFRIIKRM 0.65
80 HFWRRIKRM 0.65
81 HFFRRIRRM 0.65
82 HFWRRIRRM 0.65
83 HYFRIVKRM 0.65
84 RFWRIIKRM 0.66
85 HYFRIVRRM 0.66
86 HYWRIVKRM 0.66
87 RFFRIIRRM 0.66
88 HYWRIVRRM 0.66
89 HFFRVVLRM 0.66
90 HFWRVVLRM 0.67
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 HFRRVVRRM

1.46

-9.82

-8.36
2 HFRRIVRRM

1.7

-9.93

-8.23
3 HFFRIVRRM

1.61

-9.78

-8.17
4 HFRRIVKRM

1.95

-9.64

-7.69
5 HFFRIVKRM

1.75

-9.25

-7.5
6 HFRRIVLRM

2.18

-9.6

-7.42
7 HFRRIIKRM

1.97

-8.96

-6.99
8 HFFRIIRRM

1.84

-8.67

-6.83
9 HFRRVVKRM

1.84

-8.5

-6.66
10 HFFRVIRRM

2.12

-8.71

-6.59
11 HYRRIIRRM

2.5

-8.96

-6.46
12 HYRRIIKRM

2.51

-8.85

-6.34
13 HFFRIIKRM

1.92

-8.24

-6.32
14 HFRRVIKRM

1.81

-8.05

-6.24
15 HFFRVIKRM

1.57

-7.73

-6.16
16 HFFRIILRM

2.6

-8.72

-6.12
17 HFRRIILRM

1.87

-7.98

-6.11
18 HFRRVILRM

1.64

-7.5

-5.86
19 HIRRIIKRM

1.86

-7.71

-5.85
20 HIRRIIRRM

1.91

-7.72

-5.81
21 HIRRIILRM

1.7

-7.19

-5.49
22 HFWRIVKRM

2.36

-7.76

-5.4
23 HFRRVIRRM

2.41

-7.79

-5.38
24 HFRRIIRRM

1.98

-7.24

-5.26
25 HFWRIVRRM

2.43

-7.47

-5.04
26 HFWRIIKRM

2.55

-7.47

-4.92
27 HFWRIIRRM

2.62

-7.19

-4.57
28 HFWRIILRM

2.78

-7.19

-4.41
29 HFWRVIRRM

2.52

-6.59

-4.07
30 HFWRVIKRM

2.34

-5.72

-3.38

 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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