Predicted ligand sequences (modelled structure)


ADAN-name: PEX13_1JQQ-20.PDB (view again the scoring matrix)

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

position 1 2 3 4 5 6 7 8 9
poly-Ala
A
 A
A
A
A
G
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 3.021 ΔGbinding -3.055
TOTAL
 -0.034
Backbone Hb -0.638 Cis_bond 0.000
Sidechain Hb -0.638 Torsional clash 0.378
Van der Waals -4.842 Backbone clash 0.290
Electrostatics 0.501 Helix dipole 0.000
Solvation Polar 4.992 Water bridges -0.004
Solvation Hyd -7.087 Disulfide 0.000
VdW clashes 0.713 Electrost. Kon 0.279
Entropy sc 0.957 Part.cov.bonds 0.000
Entropy mc

2.333

 ΔGstability

18.914
       

Predicted ligand sequences for model [PEX13_1JQQ-20.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-20.PDB  

(data)
# Predicted Sequences Value Calculate
1 YRPKRGRSV 0.0
2 YRRKRGRSV 0.04
3 YRPRRGRSV 0.05
4 YRRRRGRSV 0.09
5 YRKKRGRSV 0.12
6 YPPKRGRSV 0.14
7 YRKRRGRSV 0.17
8 YPRKRGRSV 0.18
9 YPPRRGRSV 0.19
10 YIPKRGRSV 0.23
11 YPRRRGRSV 0.23
12 YRPKRGRSW 0.23
13 YRVKRGRSV 0.24
14 YPKKRGRSV 0.26
15 YIRKRGRSV 0.27
16 YRRKRGRSW 0.27
17 YIPRRGRSV 0.29
18 YRPRRGRSW 0.29
19 YRVRRGRSV 0.3
20 YRPKRGRSQ 0.3
21 YPKRRGRSV 0.31
22 YRRRRGRSW 0.33
23 YIRRRGRSV 0.33
24 YRRKRGRSQ 0.34
25 YRPRRGRSQ 0.35
26 YIKKRGRSV 0.35
27 YRKKRGRSW 0.35
28 YPPKRGRSW 0.37
29 YPVKRGRSV 0.38
30 YRRRRGRSQ 0.39
31 YRKRRGRSW 0.4
32 YVPKRGRSV 0.4
33 YIKRRGRSV 0.41
34 YPRKRGRSW 0.41
35 YRKKRGRSQ 0.42
36 YPPRRGRSW 0.43
37 YPPKRGRSQ 0.44
38 YPVRRGRSV 0.44
39 YVRKRGRSV 0.44
40 YVPRRGRSV 0.46
41 YIPKRGRSW 0.47
42 YPRRRGRSW 0.47
43 YRKRRGRSQ 0.47
44 YIVKRGRSV 0.48
45 YRVKRGRSW 0.48
46 YPRKRGRSQ 0.48
47 YPPRRGRSQ 0.49
48 YVRRRGRSV 0.49
49 YPKKRGRSW 0.49
50 YIRKRGRSW 0.51
51 YIPRRGRSW 0.52
52 YVKKRGRSV 0.52
53 YRVRRGRSW 0.53
54 YIPKRGRSQ 0.53
55 YPRRRGRSQ 0.53
56 YIVRRGRSV 0.53
57 YRVKRGRSQ 0.54
58 YPKRRGRSW 0.55
59 YPKKRGRSQ 0.56
60 YIRRRGRSW 0.56
61 YVKRRGRSV 0.57
62 YIRKRGRSQ 0.57
63 YRVRRGRSQ 0.59
64 YIPRRGRSQ 0.59
65 YIKKRGRSW 0.59
66 YPKRRGRSQ 0.61
67 YPVKRGRSW 0.62
68 YIRRRGRSQ 0.63
69 YIKRRGRSW 0.64
70 YVPKRGRSW 0.64
71 YIKKRGRSQ 0.65
72 YVVKRGRSV 0.65
73 YPVRRGRSW 0.67
74 YPVKRGRSQ 0.68
75 YVRKRGRSW 0.68
76 YVPRRGRSW 0.69
77 YIKRRGRSQ 0.7
78 YVVRRGRSV 0.7
79 YVPKRGRSQ 0.7
80 YIVKRGRSW 0.71
81 YVRRRGRSW 0.73
82 YPVRRGRSQ 0.74
83 YVRKRGRSQ 0.74
84 YVKKRGRSW 0.75
85 YVPRRGRSQ 0.75
86 YIVRRGRSW 0.76
87 YIVKRGRSQ 0.78
88 YVRRRGRSQ 0.79
89 YVKRRGRSW 0.81
90 YVKKRGRSQ 0.82
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 YIRRRGRSV

2.94

-13.99

-11.05
2 YRRKRGRSV

2.85

-13.65

-10.8
3 YPRKRGRSV

1.89

-12.55

-10.66
4 YPKRRGRSV

2.77

-13.2

-10.43
5 YPRRRGRSV

3.03

-13.11

-10.08
6 YIKKRGRSV

2.15

-12.02

-9.87
7 YPPKRGRSV

3.07

-12.79

-9.72
8 YRVRRGRSV

3.08

-12.78

-9.7
9 YPPRRGRSV

2.64

-12.33

-9.69
10 YIPKRGRSV

2.18

-11.78

-9.6
11 YPVKRGRSV

2.06

-11.09

-9.03
12 YRPRRGRSQ

2.27

-11.21

-8.94
13 YRRRRGRSV

2.83

-11.73

-8.9
14 YIRKRGRSV

3.0

-11.65

-8.65
15 YRPKRGRSV

3.52

-12.08

-8.56
16 YRKKRGRSV

3.4

-11.91

-8.51
17 YIPRRGRSV

2.94

-11.42

-8.48
18 YRVKRGRSV

3.67

-11.9

-8.23
19 YPKKRGRSV

3.14

-11.11

-7.97
20 YRKRRGRSV

3.42

-11.13

-7.71
21 YRRRRGRSQ

2.7

-10.32

-7.62
22 YPPKRGRSW

4.2

-11.47

-7.27
23 YRPRRGRSV

3.69

-10.89

-7.2
24 YRPKRGRSQ

2.29

-9.43

-7.14
25 YRPRRGRSW

4.02

-11.11

-7.09
26 YRPKRGRSW

4.78

-11.77

-6.99
27 YRRKRGRSQ

2.77

-9.56

-6.79
28 YRRKRGRSW

3.69

-9.95

-6.26
29 YRKKRGRSW

4.98

-11.18

-6.2
30 YRRRRGRSW

4.63

-9.91

-5.28

 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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