Predicted ligand sequences


ADAN-name: 1PTU2.PDB (view again the scoring matrix)

PDB name: [1PTU.PDB]

Wild-type ligand sequence and binding properties                 (Help)

WT D A D E Y 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 7.317 ΔGbinding -10.332
TOTAL
 -3.015
Backbone Hb -4.787 Cis_bond 0.000
Sidechain Hb -5.663 Torsional clash 0.904
Van der Waals -8.067 Backbone clash 0.338
Electrostatics -1.655 Helix dipole -0.007
Solvation Polar 11.967 Water bridges -0.363
Solvation Hyd -10.228 Disulfide 0.000
VdW clashes 0.736 Electrost. Kon -1.224
Entropy sc 3.221 Part.cov.bonds 0.000
Entropy mc

4.835

 ΔGstability

29.974
       

Predicted ligand sequences for template [1PTU2.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).
 
  1PTU2.PDB  

(data)
# Predicted Sequences Value Calculate
1 yGyIyE 0.0
2 pGyIyE 0.07
3 PGyIyE 0.09
4 yGyIyG 0.17
5 yEyIyE 0.17
6 yGWIyE 0.21
7 pGyIyG 0.23
8 pEyIyE 0.24
9 PGyIyG 0.26
10 PEyIyE 0.26
11 pGWIyE 0.27
12 PGWIyE 0.29
13 yGyVyE 0.32
14 yEyIyG 0.34
15 yGWIyG 0.37
16 yEWIyE 0.38
17 pGyVyE 0.38
18 yQyIyE 0.39
19 PGyVyE 0.4
20 yGyRyE 0.4
21 pEyIyG 0.41
22 PEyIyG 0.43
23 pGWIyG 0.44
24 pEWIyE 0.45
25 pQyIyE 0.45
26 PGWIyG 0.46
27 pGyRyE 0.47
28 PQyIyE 0.47
29 PEWIyE 0.47
30 yGyVyG 0.48
31 PGyRyE 0.49
32 yEyVyE 0.49
33 yGWVyE 0.52
34 yEWIyG 0.55
35 yQyIyG 0.55
36 pGyVyG 0.55
37 pEyVyE 0.56
38 yEyRyE 0.57
39 PGyVyG 0.57
40 yGyRyG 0.57
41 PEyVyE 0.58
42 pGWVyE 0.59
43 yQWIyE 0.59
44 pEWIyG 0.61
45 yGWRyE 0.61
46 PGWVyE 0.61
47 pQyIyG 0.62
48 pGyRyG 0.63
49 PQyIyG 0.64
50 PEWIyG 0.64
51 pEyRyE 0.64
52 PGyRyG 0.65
53 pQWIyE 0.66
54 yEyVyG 0.66
55 PEyRyE 0.66
56 pGWRyE 0.67
57 PQWIyE 0.68
58 yGWVyG 0.69
59 PGWRyE 0.69
60 yQyVyE 0.7
61 yEWVyE 0.7
62 pEyVyG 0.72
63 yEyRyG 0.74
64 PEyVyG 0.75
65 pEWVyE 0.76
66 pGWVyG 0.76
67 yQWIyG 0.76
68 yGWRyG 0.77
69 pQyVyE 0.77
70 yEWRyE 0.78
71 yQyRyE 0.78
72 PGWVyG 0.78
73 PQyVyE 0.79
74 PEWVyE 0.79
75 pEyRyG 0.81
76 pQWIyG 0.83
77 PEyRyG 0.83
78 pGWRyG 0.84
79 PQWIyG 0.85
80 pEWRyE 0.85
81 pQyRyE 0.85
82 yEWVyG 0.86
83 PGWRyG 0.86
84 PQyRyE 0.87
85 PEWRyE 0.87
86 yQyVyG 0.87
87 yQWVyE 0.91
88 pEWVyG 0.93
89 pQyVyG 0.93
90 yEWRyG 0.95
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 yGyVyE

4.9

-15.74

-10.84
2 pGyIyG

5.33

-16.0

-10.67
3 yGWIyE

7.83

-18.08

-10.25
4 pGWIyE

7.45

-17.56

-10.11
5 PEyIyE

5.35

-15.43

-10.08
6 yEyIyE

7.65

-17.67

-10.02
7 PGWIyG

5.93

-15.79

-9.86
8 pEWIyE

8.79

-18.64

-9.85
9 yQyIyE

7.74

-17.28

-9.54
10 pGWIyG

6.24

-15.78

-9.54
11 PGWIyE

7.58

-17.1

-9.52
12 PGyIyG

5.23

-14.74

-9.51
13 yGyIyG

4.67

-14.02

-9.35
14 PGyIyE

8.42

-17.69

-9.27
15 yEWIyE

7.58

-16.46

-8.88
16 yGWIyG

5.28

-13.89

-8.61
17 yEyIyG

5.39

-13.99

-8.6
18 pGyVyE

7.41

-16.01

-8.6
19 PQyIyE

7.59

-16.01

-8.42
20 yGyIyE

7.66

-16.02

-8.36
21 PEyIyG

4.65

-12.68

-8.03
22 yGyRyE

7.62

-15.36

-7.74
23 PEWIyE

7.81

-15.38

-7.57
24 pGyRyE

7.65

-15.22

-7.57
25 pEyIyG

5.32

-12.73

-7.41
26 PGyVyE

7.77

-14.87

-7.1
27 pQyIyE

8.16

-14.57

-6.41
28 pEyIyE

7.52

-13.79

-6.27
29 pGyIyE

7.31

-13.53

-6.22
30 yGyVyG

6.4

-11.55

-5.15

 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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