Predicted ligand sequences (modelled structure)


ADAN-name: PEX13_1JQQ-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    

(Help)

Intraclash 3.749 ΔGbinding -0.439
TOTAL
 3.310
Backbone Hb -0.888 Cis_bond 0.000
Sidechain Hb -0.888 Torsional clash 0.781
Van der Waals -2.789 Backbone clash 0.000
Electrostatics -0.176 Helix dipole 0.000
Solvation Polar 4.546 Water bridges -0.086
Solvation Hyd -3.524 Disulfide 0.000
VdW clashes 0.081 Electrost. Kon -0.044
Entropy sc 0.994 Part.cov.bonds 0.000
Entropy mc

1.551

 ΔGstability

16.827
       

Predicted ligand sequences for model [PEX13_1JQQ-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).
 
  PEX13_1JQQ-12.PDB  

(data)
# Predicted Sequences Value Calculate
1 YRFRRKWR 0.0
2 FRFRRKWR 0.02
3 RRFRRKWR 0.03
4 YRFRRRWR 0.14
5 FRFRRRWR 0.16
6 RRFRRRWR 0.17
7 YRFRRKWK 0.2
8 FRFRRKWK 0.22
9 RRFRRKWK 0.23
10 YRFRRKWH 0.3
11 FRFRRKWH 0.32
12 RRFRRKWH 0.33
13 YRFRRRWK 0.35
14 YRFRPKWR 0.36
15 YRFRKKWR 0.36
16 FRFRRRWK 0.37
17 FRFRKKWR 0.38
18 RRFRRRWK 0.38
19 FRFRPKWR 0.38
20 YRFRRKFR 0.38
21 RRFRKKWR 0.39
22 RRFRPKWR 0.39
23 FRFRRKFR 0.4
24 RRFRRKFR 0.41
25 YKFRRKWR 0.42
26 YRFRRIWR 0.42
27 FRFRRIWR 0.44
28 FKFRRKWR 0.44
29 YRFRRRWH 0.45
30 RRFRRIWR 0.45
31 RKFRRKWR 0.45
32 FRFRRRWH 0.47
33 RRFRRRWH 0.48
34 YRFRKRWR 0.5
35 YRFRPRWR 0.51
36 FRFRKRWR 0.52
37 RRFRPRWR 0.53
38 RRFRKRWR 0.53
39 YRFRRRFR 0.53
40 FRFRPRWR 0.53
41 RRFRRRFR 0.55
42 FRFRRRFR 0.55
43 YKFRRRWR 0.56
44 YRFRPKWK 0.56
45 YRFRKKWK 0.56
46 FKFRRRWR 0.58
47 FRFRKKWK 0.58
48 FRFRPKWK 0.58
49 RRFRPKWK 0.59
50 YRFRRKFK 0.59
51 RRFRKKWK 0.59
52 RKFRRRWR 0.59
53 FRFRRKFK 0.61
54 RRFRRKFK 0.61
55 YKFRRKWK 0.62
56 YRFRRIWK 0.62
57 FRFRRIWK 0.64
58 FKFRRKWK 0.64
59 RRFRRIWK 0.65
60 RKFRRKWK 0.65
61 YRFRKKWH 0.66
62 YRFRPKWH 0.67
63 FRFRKKWH 0.68
64 RRFRPKWH 0.69
65 RRFRKKWH 0.69
66 FRFRPKWH 0.69
67 YRFRRKFH 0.69
68 YRFRKRWK 0.7
69 FRFRRKFH 0.71
70 YRFRPRWK 0.71
71 FRFRKRWK 0.72
72 YKFRRKWH 0.72
73 RRFRRKFH 0.72
74 YRFRRIWH 0.72
75 RRFRKRWK 0.73
76 YRFRRRFK 0.73
77 FRFRPRWK 0.73
78 FKFRRKWH 0.74
79 YRFRPKFR 0.74
80 FRFRRIWH 0.74
81 RRFRPRWK 0.74
82 YRFRKKFR 0.74
83 RRFRRIWH 0.75
84 FRFRRRFK 0.75
85 RKFRRKWH 0.75
86 RRFRRRFK 0.76
87 FRFRKKFR 0.76
88 RRFRKKFR 0.77
89 YKFRRRWK 0.77
90 FRFRPKFR 0.77
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 YRFRRKWR

3.0

-12.55

-9.55
2 RRFRRKFR

3.42

-12.25

-8.83
3 YRFRRRWK

1.79

-10.51

-8.72
4 RRFRRRWR

3.34

-11.57

-8.23
5 YRFRRKFR

3.19

-11.27

-8.08
6 RRFRPKWR

3.12

-11.04

-7.92
7 YRFRRIWR

3.12

-11.0

-7.88
8 YRFRKKWR

3.2

-10.9

-7.7
9 FRFRRKWK

2.79

-10.22

-7.43
10 RRFRRIWR

3.04

-10.4

-7.36
11 FRFRPKWR

3.21

-10.44

-7.23
12 RRFRRKWH

3.2

-10.41

-7.21
13 FRFRRKFR

2.59

-9.74

-7.15
14 FRFRRKWH

3.13

-10.01

-6.88
15 FKFRRKWR

3.0

-9.83

-6.83
16 FRFRRRWK

3.35

-9.96

-6.61
17 RRFRKKWR

2.87

-9.33

-6.46
18 RRFRRKWK

3.09

-9.45

-6.36
19 FRFRRRWR

3.88

-10.23

-6.35
20 FRFRRIWR

3.54

-9.88

-6.34
21 RRFRRKWR

3.74

-10.05

-6.31
22 YRFRRRWR

3.7

-9.81

-6.11
23 YKFRRKWR

2.47

-8.42

-5.95
24 RRFRRRWK

2.96

-8.69

-5.73
25 FRFRKKWR

2.29

-7.57

-5.28
26 YRFRRKWK

2.22

-7.48

-5.26
27 FRFRRKWR

3.49

-8.71

-5.22
28 YRFRRKWH

3.28

-7.69

-4.41
29 YRFRPKWR

3.27

-7.54

-4.27
30 YRFRRRWH

3.47

-7.66

-4.19

 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.

  Comments or questions on the site? Send a mail to adandatabase@umh.es                                                             DISCLAIMER