Predicted ligand sequences (modelled structure)


ADAN-name: PIN3_1ZX6-12.PDB (view again the scoring matrix)

Starting poly-Ala ligand sequence and binding properties                 (Help)

position 1 2 3 4 5 6 7 8
poly-Ala
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 1.737 ΔGbinding -0.363
TOTAL
 1.374
Backbone Hb 0.000 Cis_bond 0.000
Sidechain Hb 0.000 Torsional clash 0.281
Van der Waals -1.509 Backbone clash 0.003
Electrostatics 0.043 Helix dipole 0.000
Solvation Polar 1.526 Water bridges -0.007
Solvation Hyd -2.229 Disulfide 0.000
VdW clashes 0.221 Electrost. Kon 0.025
Entropy sc 0.071 Part.cov.bonds 0.000
Entropy mc

1.215

 ΔGstability

6.173
       

Predicted ligand sequences for model [PIN3_1ZX6-12.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).
 
  PIN3_1ZX6-12.PDB  

(data)
# Predicted Sequences Value Calculate
1 WRRRRRRK 0.0
2 WRRRPRRK 0.06
3 WRRRRRRR 0.06
4 WRRRKRRK 0.08
5 WRRRPRRR 0.12
6 WRRRRRWK 0.13
7 WRRRKRRR 0.15
8 WRRRRRWR 0.19
9 WRRRPRWK 0.19
10 WRRRKRWK 0.22
11 WRRRPRWR 0.25
12 WRRRRKRK 0.27
13 WKRRRRRK 0.27
14 WRRRKRWR 0.28
15 WRRRPKRK 0.32
16 WRRRRKRR 0.33
17 WKRRRRRR 0.33
18 WKRRPRRK 0.33
19 WKRRKRRK 0.35
20 WRRRKKRK 0.35
21 WRRRPKRR 0.39
22 WKRRPRRR 0.39
23 WRRRRKWK 0.4
24 WKRRRRWK 0.4
25 WRRRKKRR 0.41
26 WKRRKRRR 0.42
27 WRRRRRRH 0.43
28 WRRRRLRK 0.44
29 WRFRRRRK 0.44
30 WRRRPKWK 0.45
31 WRRRRKWR 0.46
32 WKRRPRWK 0.46
33 WKRRRRWR 0.46
34 WRRRKKWK 0.48
35 WKRRKRWK 0.48
36 WRRRPRRH 0.49
37 WRRRPLRK 0.5
38 WRFRPRRK 0.5
39 WRFRRRRR 0.5
40 WRRRRLRR 0.51
41 WKRRPRWR 0.52
42 WRRRPKWR 0.52
43 WRRRKRRH 0.52
44 WRRRKLRK 0.53
45 WRFRKRRK 0.53
46 WRRRKKWR 0.54
47 WKRRRKRK 0.54
48 WKRRKRWR 0.55
49 WRRRRRWH 0.56
50 WRRRPLRR 0.56
51 WRFRPRRR 0.56
52 WRRRRLWK 0.57
53 WRFRRRWK 0.57
54 WKRRPKRK 0.59
55 WRRRKLRR 0.59
56 WRFRKRRR 0.59
57 WKRRRKRR 0.6
58 WRRRPRWH 0.62
59 WKRRKKRK 0.62
60 WRRRPLWK 0.63
61 WRFRPRWK 0.63
62 WRRRRLWR 0.64
63 WRFRRRWR 0.64
64 WRRRKRWH 0.65
65 WKRRPKRR 0.65
66 WRFRKRWK 0.66
67 WRRRKLWK 0.66
68 WKRRRKWK 0.67
69 WKRRKKRR 0.68
70 WRRRPLWR 0.69
71 WRFRPRWR 0.69
72 WRRRRKRH 0.7
73 WKRRRRRH 0.7
74 WKRRRLRK 0.71
75 WKFRRRRK 0.71
76 WRFRRKRK 0.71
77 WRFRKRWR 0.72
78 WKRRPKWK 0.72
79 WRRRKLWR 0.72
80 WKRRRKWR 0.73
81 WKRRKKWK 0.75
82 WRRRPKRH 0.76
83 WKRRPRRH 0.76
84 WKFRPRRK 0.77
85 WKRRPLRK 0.77
86 WRFRPKRK 0.77
87 WKFRRRRR 0.77
88 WRFRRKRR 0.77
89 WKRRRLRR 0.78
90 WRRRKKRH 0.78
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 WRRRRRWK

1.48

-8.4

-6.92
2 WRRRPRWR

1.81

-8.59

-6.78
3 WRRRKRWK

1.56

-8.29

-6.73
4 WKRRRRWK

1.47

-8.08

-6.61
5 WRFRRRRK

1.8

-8.4

-6.6
6 WRRRKRRR

1.08

-7.62

-6.54
7 WKRRKRRK

1.32

-7.86

-6.54
8 WKRRRRRR

1.1

-7.52

-6.42
9 WRRRPRRR

1.31

-7.71

-6.4
10 WRRRKRWR

1.69

-8.06

-6.37
11 WRRRRRRH

1.18

-7.45

-6.27
12 WKRRPRRR

1.18

-7.42

-6.24
13 WRRRPRRK

1.19

-7.37

-6.18
14 WRRRPRWK

1.77

-7.95

-6.18
15 WRRRRRRR

1.34

-7.51

-6.17
16 WRRRRRWR

1.94

-8.05

-6.11
17 WRRRRRRK

1.09

-7.11

-6.02
18 WRRRKRRK

1.32

-7.2

-5.88
19 WKRRPRRK

1.28

-7.15

-5.87
20 WKRRKRRR

1.34

-7.21

-5.87
21 WKRRRRRK

1.33

-7.17

-5.84
22 WRRRKKRR

1.38

-5.78

-4.4
23 WRRRPKWK

1.64

-5.86

-4.22
24 WRRRRKWK

1.45

-5.58

-4.13
25 WRRRKKRK

1.23

-5.12

-3.89
26 WRRRRLRK

1.15

-4.96

-3.81
27 WRRRPKRR

0.98

-4.72

-3.74
28 WRRRRKRR

1.21

-4.9

-3.69
29 WRRRPKRK

1.05

-4.59

-3.54
30 WRRRRKRK

1.43

-4.31

-2.88

 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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