Predicted ligand sequences (modelled structure)


ADAN-name: PEX13_1JQQ-23.PDB (view again the scoring matrix)

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

position 1 2 3 4 5 6 7
poly-Ala
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 3.447 ΔGbinding 0.349
TOTAL
 3.796
Backbone Hb -0.638 Cis_bond 0.000
Sidechain Hb -0.638 Torsional clash 0.346
Van der Waals -2.069 Backbone clash 0.000
Electrostatics -0.302 Helix dipole 0.000
Solvation Polar 2.502 Water bridges 0.000
Solvation Hyd -2.969 Disulfide 0.000
VdW clashes 2.536 Electrost. Kon -0.332
Entropy sc 0.411 Part.cov.bonds 0.000
Entropy mc

1.501

 ΔGstability

18.249
       

Predicted ligand sequences for model [PEX13_1JQQ-23.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).
 
  PEX13_1JQQ-23.PDB  

(data)
# Predicted Sequences Value Calculate
1 RYLRRYY 0.0
2 RYLRKYY 0.08
3 RKLRRYY 0.14
4 RYLFRYY 0.14
5 RYLFKYY 0.22
6 RKLRKYY 0.22
7 RYLRRFY 0.26
8 RYLRPYY 0.28
9 RKLFRYY 0.28
10 RYLRKFY 0.34
11 RKLFKYY 0.36
12 RYLFRFY 0.4
13 RKLRRFY 0.4
14 RKLRPYY 0.42
15 RYLFPYY 0.42
16 RYLRHYY 0.45
17 RYLFKFY 0.48
18 RKLRKFY 0.48
19 RYLRPFY 0.54
20 RKLFRFY 0.54
21 RYLREYY 0.55
22 RKLFPYY 0.56
23 RYLRRYI 0.56
24 RKLRHYY 0.59
25 RYLFHYY 0.59
26 RKLFKFY 0.62
27 RYLRKYI 0.64
28 RRLRRYY 0.65
29 RYLRRYF 0.66
30 RHLRRYY 0.67
31 RYLFPFY 0.68
32 RKLRPFY 0.68
33 RYLGRYY 0.68
34 RKLREYY 0.69
35 RYLRRMY 0.69
36 RYLFEYY 0.69
37 RYLYRYY 0.69
38 RKLRRYI 0.7
39 RYLFRYI 0.7
40 RYLRHFY 0.71
41 RRLRKYY 0.73
42 RKLFHYY 0.73
43 RYLRKYF 0.74
44 RYLGKYY 0.75
45 RHLRKYY 0.75
46 RYLRKMY 0.77
47 RYLYKYY 0.77
48 RYLFKYI 0.78
49 RKLRKYI 0.78
50 RRLFRYY 0.79
51 RYLFRYF 0.8
52 RHLFRYY 0.81
53 RKLRRYF 0.81
54 RYLREFY 0.81
55 RKLFPFY 0.82
56 RKLGRYY 0.82
57 RYLRRFI 0.82
58 RYLFRMY 0.83
59 RKLFEYY 0.83
60 RKLYRYY 0.83
61 RKLRRMY 0.83
62 RYLRPYI 0.84
63 RKLFRYI 0.84
64 RYLFHFY 0.85
65 RKLRHFY 0.85
66 RRLFKYY 0.87
67 RYLFKYF 0.88
68 RHLFKYY 0.89
69 RKLRKYF 0.89
70 RYLRKFI 0.9
71 RKLGKYY 0.9
72 RKLRKMY 0.91
73 RKLYKYY 0.91
74 RRLRRFY 0.91
75 RYLFKMY 0.91
76 RKLFKYI 0.92
77 RYLRRFF 0.92
78 RRLRPYY 0.93
79 RYLGRFY 0.93
80 RHLRRFY 0.93
81 RHLRPYY 0.95
82 RYLYRFY 0.95
83 RYLFEFY 0.95
84 RYLRPYF 0.95
85 RKLREFY 0.95
86 RKLFRYF 0.95
87 RKLRRFI 0.96
88 RYLFRFI 0.96
89 RYLGPYY 0.96
90 RKLFRMY 0.97
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 RKLRRYY

3.27

-9.84

-6.57
2 RYLRKFY

3.57

-9.57

-6.0
3 RKLRKYY

3.31

-9.31

-6.0
4 RKLRRFY

3.71

-9.69

-5.98
5 RKLRPYY

3.59

-9.55

-5.96
6 RYLRHYY

3.2

-9.08

-5.88
7 RYLRRYY

3.75

-9.4

-5.65
8 RYLRRFY

2.21

-7.84

-5.63
9 RHLRRYY

3.18

-8.51

-5.33
10 RYLRRYI

3.06

-8.33

-5.27
11 RKLRHYY

3.41

-8.65

-5.24
12 RYLRKYI

2.9

-8.01

-5.11
13 RYLRRYF

2.75

-7.82

-5.07
14 RYLRPYY

3.28

-8.31

-5.03
15 RYLRKYY

2.99

-7.87

-4.88
16 RKLRKFY

3.08

-7.69

-4.61
17 RYLRPFY

3.47

-8.04

-4.57
18 RYLREYY

3.85

-8.19

-4.34
19 RRLRRYY

3.31

-7.06

-3.75
20 RYLFRYY

3.31

-6.18

-2.87
21 RYLFRFY

3.5

-6.22

-2.72
22 RKLFRFY

3.4

-6.11

-2.71
23 RYLFPYY

3.15

-5.85

-2.7
24 RKLFKFY

4.51

-7.12

-2.61
25 RKLFKYY

3.11

-5.6

-2.49
26 RKLFPYY

4.08

-6.45

-2.37
27 RYLFHYY

2.88

-4.82

-1.94
28 RYLFKFY

4.04

-5.85

-1.81
29 RKLFRYY

3.39

-5.05

-1.66
30 RYLFKYY

4.2

-5.58

-1.38

 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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