Predicted ligand sequences


ADAN-name: 1JYR2.PDB (view again the scoring matrix)

PDB name: [1JYR.PDB]

Wild-type ligand sequence and binding properties                 (Help)

WT A P S y V N V Q N
position 1 2 3 4 5 6 7 8 9
poly-Ala A
A
 A
y
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 4.252 ΔGbinding -18.800
TOTAL
 -14.548
Backbone Hb -4.910 Cis_bond 0.000
Sidechain Hb -9.590 Torsional clash 0.090
Van der Waals -9.570 Backbone clash 1.400
Electrostatics -4.110 Helix dipole 0.010
Solvation Polar 14.230 Water bridges -0.830
Solvation Hyd -10.440 Disulfide 0.000
VdW clashes 0.230 Electrost. Kon -1.400
Entropy sc 3.810 Part.cov.bonds 0.000
Entropy mc

3.690

 ΔGstability

68.120
       

Predicted ligand sequences for template [1JYR2.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).
 
  1JYR2.PDB  

(data)
# Predicted Sequences Value Calculate
1 HDDyyNKyp 0.0
2 HDDyyNKyE 0.02
3 HDDyyNKys 0.03
4 HDDyyNKWp 0.18
5 HDDyyNKWE 0.2
6 HDDyyNKWs 0.21
7 HDWyyNKyp 0.22
8 HDWyyNKyE 0.24
9 HDWyyNKys 0.25
10 HDyyyNKyp 0.28
11 HDyyyNKyE 0.3
12 MDDyyNKyp 0.3
13 HDyyyNKys 0.31
14 MDDyyNKyE 0.32
15 MDDyyNKys 0.33
16 YDDyyNKyp 0.33
17 YDDyyNKyE 0.35
18 YDDyyNKys 0.36
19 HEDyyNKyp 0.39
20 HDWyyNKWp 0.4
21 HEDyyNKyE 0.41
22 HDWyyNKWE 0.42
23 HEDyyNKys 0.42
24 HDWyyNKWs 0.43
25 HDDyMNKyp 0.44
26 HDDyMNKyE 0.46
27 HDyyyNKWp 0.46
28 HDDyMNKys 0.47
29 MDDyyNKWp 0.48
30 HDDyyNKsp 0.48
31 HDyyyNKWE 0.48
32 HDyyyNKWs 0.49
33 MDDyyNKWE 0.5
34 HDDyyNKsE 0.5
35 MDDyyNKWs 0.51
36 YDDyyNKWp 0.51
37 HDDyyNKss 0.51
38 YDDyyNKWE 0.53
39 MDWyyNKyp 0.53
40 YDDyyNKWs 0.54
41 YDWyyNKyp 0.55
42 MDWyyNKyE 0.55
43 MDWyyNKys 0.56
44 HEDyyNKWp 0.57
45 YDWyyNKyE 0.57
46 MDyyyNKyp 0.58
47 YDWyyNKys 0.58
48 HEDyyNKWE 0.59
49 MDyyyNKyE 0.6
50 HEDyyNKWs 0.6
51 YDyyyNKyp 0.61
52 MDyyyNKys 0.61
53 HEWyyNKyp 0.61
54 HDDyMNKWp 0.62
55 YDyyyNKyE 0.63
56 HEWyyNKyE 0.63
57 HDDyMNKWE 0.64
58 HEWyyNKys 0.64
59 YDyyyNKys 0.64
60 HDDyMNKWs 0.65
61 HDWyMNKyp 0.66
62 HEyyyNKyp 0.67
63 HDWyMNKyE 0.68
64 HEyyyNKyE 0.69
65 MEDyyNKyp 0.69
66 HDWyMNKys 0.69
67 HEyyyNKys 0.7
68 MDWyyNKWp 0.71
69 MEDyyNKyE 0.71
70 HDWyyNKsp 0.71
71 MEDyyNKys 0.72
72 YEDyyNKyp 0.72
73 HDyyMNKyp 0.72
74 MDWyyNKWE 0.73
75 YDWyyNKWp 0.73
76 HDWyyNKsE 0.73
77 MDWyyNKWs 0.74
78 HDWyyNKss 0.74
79 YEDyyNKyE 0.74
80 HDyyMNKyE 0.74
81 MDDyMNKyp 0.74
82 YEDyyNKys 0.75
83 YDWyyNKWE 0.75
84 HDyyMNKys 0.75
85 HDyyyNKsp 0.76
86 YDWyyNKWs 0.76
87 MDyyyNKWp 0.76
88 MDDyMNKyE 0.76
89 YDDyMNKyp 0.77
90 MDDyMNKys 0.77
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 MDDyyNKys

3.16

-27.52

-24.36
2 HDDyyNKWE

2.93

-26.96

-24.03
3 MDDyyNKyp

2.71

-26.56

-23.85
4 HDDyyNKsp

2.68

-24.61

-21.93
5 HDyyyNKys

2.95

-24.77

-21.82
6 HDDyyNKWp

2.56

-23.69

-21.13
7 HDyyyNKyE

3.28

-24.0

-20.72
8 HDyyyNKWp

2.71

-23.42

-20.71
9 HEDyyNKys

3.38

-24.07

-20.69
10 HDDyyNKyp

2.77

-23.44

-20.67
11 MDDyyNKWp

2.87

-23.36

-20.49
12 HDWyyNKys

2.9

-23.12

-20.22
13 YDDyyNKyE

2.64

-22.81

-20.17
14 HDDyMNKyE

3.09

-22.9

-19.81
15 HDWyyNKWp

2.86

-22.61

-19.75
16 HDDyyNKys

3.64

-23.3

-19.66
17 HDDyyNKWs

3.94

-23.22

-19.28
18 HDDyyNKyE

2.96

-22.15

-19.19
19 HEDyyNKyp

4.07

-22.18

-18.11
20 MDDyyNKyE

2.87

-20.93

-18.06
21 HDWyyNKWE

2.97

-20.9

-17.93
22 HDyyyNKyp

3.85

-21.66

-17.81
23 HDWyyNKWs

3.27

-21.06

-17.79
24 HEDyyNKyE

4.02

-21.12

-17.1
25 HDDyMNKys

3.62

-20.55

-16.93
26 YDDyyNKys

4.84

-21.59

-16.75
27 HDWyyNKyp

3.03

-19.38

-16.35
28 HDWyyNKyE

3.43

-19.71

-16.28
29 YDDyyNKyp

4.15

-19.83

-15.68
30 HDDyMNKyp

2.67

-18.2

-15.53

 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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