Predicted ligand sequences


ADAN-name: 1AYA2.PDB (view again the scoring matrix)

PDB name: [1AYA.PDB]

Wild-type ligand sequence and binding properties                 (Help)

WT S V L y T A V Q P
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 5.665 ΔGbinding -16.460
TOTAL
 -10.795
Backbone Hb -5.560 Cis_bond 0.000
Sidechain Hb -8.580 Torsional clash 0.610
Van der Waals -12.670 Backbone clash 1.460
Electrostatics -3.680 Helix dipole -0.040
Solvation Polar 19.850 Water bridges -0.980
Solvation Hyd -15.750 Disulfide 0.000
VdW clashes 2.100 Electrost. Kon -1.380
Entropy sc 3.780 Part.cov.bonds 0.000
Entropy mc

5.850

 ΔGstability

71.300
       

Predicted ligand sequences for template [1AYA2.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).
 
  1AYA2.PDB  

(data)
# Predicted Sequences Value Calculate
1 WVWyNWMLP 0.0
2 WVWyNWMLM 0.01
3 WVWyNWMMP 0.01
4 WVWyNWMKP 0.02
5 WVWyNWMMM 0.02
6 WVWyNWMKM 0.03
7 WVWyNWMLK 0.08
8 WVWyNWMMK 0.1
9 WVWyNWMKK 0.11
10 MVWyNWMLP 0.16
11 MVWyNWMMP 0.17
12 MVWyNWMLM 0.17
13 MVWyNWMMM 0.18
14 MVWyNWMKP 0.18
15 MVWyNWMKM 0.19
16 MVWyNWMLK 0.24
17 MVWyNWMMK 0.25
18 MVWyNWMKK 0.26
19 WIWyNWMLP 0.28
20 WIWyNWMMP 0.29
21 WIWyNWMLM 0.29
22 WIWyNWMMM 0.3
23 WPWyNWMLP 0.3
24 WIWyNWMKP 0.3
25 WPWyNWMMP 0.31
26 WIWyNWMKM 0.31
27 WPWyNWMLM 0.31
28 WPWyNWMMM 0.32
29 WPWyNWMKP 0.32
30 WPWyNWMKM 0.33
31 WVWyNMMLP 0.34
32 WVWyNMMLM 0.35
33 WVWyNMMMP 0.36
34 WVWyNMMMM 0.36
35 WVWyNMMKP 0.37
36 WVWyNMMKM 0.37
37 WIWyNWMLK 0.37
38 WIWyNWMMK 0.38
39 WPWyNWMLK 0.38
40 WPWyNWMMK 0.39
41 WIWyNWMKK 0.39
42 yVWyNWMLP 0.39
43 yVWyNWMMP 0.4
44 yVWyNWMLM 0.4
45 WPWyNWMKK 0.4
46 yVWyNWMKP 0.41
47 yVWyNWMMM 0.41
48 yVWyNWMKM 0.42
49 WVWyNMMLK 0.43
50 WVWyNyMLP 0.44
51 WVWyNMMMK 0.44
52 MIWyNWMLP 0.44
53 WVWyNMMKK 0.45
54 WVWyNyMLM 0.45
55 MPWyNWMLP 0.45
56 MIWyNWMMP 0.45
57 WVWyNyMMP 0.45
58 MIWyNWMLM 0.45
59 MIWyNWMMM 0.46
60 MPWyNWMLM 0.46
61 WVDyNWMLP 0.46
62 WVWyNyMKP 0.46
63 MIWyNWMKP 0.46
64 WVWyNyMMM 0.46
65 WVWyNyMKM 0.47
66 WVDyNWMLM 0.47
67 WVDyNWMMP 0.47
68 MPWyNWMMP 0.47
69 MPWyNWMMM 0.47
70 MIWyNWMKM 0.47
71 yVWyNWMLK 0.47
72 WVDyNWMKP 0.48
73 WVDyNWMMM 0.48
74 MPWyNWMKM 0.48
75 MPWyNWMKP 0.48
76 WVDyNWMKM 0.49
77 yVWyNWMMK 0.49
78 yVWyNWMKK 0.5
79 MVWyNMMLP 0.5
80 MVWyNMMMP 0.51
81 MVWyNMMLM 0.51
82 MVWyNMMKP 0.52
83 MIWyNWMLK 0.52
84 MVWyNMMMM 0.52
85 WVWyNyMLK 0.53
86 MIWyNWMMK 0.53
87 MVWyNMMKM 0.53
88 MPWyNWMLK 0.54
89 MIWyNWMKK 0.54
90 WVWyNyMMK 0.54
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 WVWyNWMMP

4.24

-18.84

-14.6
2 WVWyNWMKP

4.49

-18.88

-14.39
3 MVWyNWMKP

4.41

-17.43

-13.02
4 MVWyNWMLP

4.6

-17.57

-12.97
5 WVWyNWMKM

4.27

-17.23

-12.96
6 WVWyNWMLM

4.45

-17.26

-12.81
7 WPWyNWMMP

4.65

-17.4

-12.75
8 WVWyNWMMM

4.35

-17.08

-12.73
9 WPWyNWMMM

4.85

-17.46

-12.61
10 WVWyNWMLK

4.38

-16.99

-12.61
11 WVWyNWMKK

4.43

-16.92

-12.49
12 WVWyNWMLP

4.7

-17.08

-12.38
13 MVWyNWMMP

4.18

-16.43

-12.25
14 WPWyNWMKM

4.83

-17.04

-12.21
15 MVWyNWMMK

4.34

-16.52

-12.18
16 WPWyNWMLP

4.91

-16.92

-12.01
17 MVWyNWMLK

4.78

-16.37

-11.59
18 MVWyNWMMM

4.53

-16.1

-11.57
19 MVWyNWMLM

4.96

-16.38

-11.42
20 MVWyNWMKK

4.55

-15.86

-11.31
21 WPWyNWMLM

4.56

-15.29

-10.73
22 MVWyNWMKM

4.61

-15.1

-10.49
23 WVWyNWMMK

4.77

-14.48

-9.71
24 WPWyNWMKP

4.55

-11.9

-7.35
25 WIWyNWMMP

5.08

-10.3

-5.22
26 WIWyNWMKM

4.97

-10.03

-5.06
27 WIWyNWMLP

5.1

-10.15

-5.05
28 WIWyNWMLM

5.46

-9.88

-4.42
29 WIWyNWMMM

5.22

-9.61

-4.39
30 WIWyNWMKP

5.52

-9.9

-4.38

 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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