Predicted ligand sequences (modelled structure)


ADAN-name: HSE1_1GCQ-18.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 10
poly-Ala
A
A
A
 A
A
G
 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 2.336 ΔGbinding 5.269
TOTAL
 7.605
Backbone Hb 0.000 Cis_bond 0.000
Sidechain Hb 0.000 Torsional clash 0.915
Van der Waals -3.996 Backbone clash 1.277
Electrostatics 0.208 Helix dipole 0.000
Solvation Polar 3.973 Water bridges -0.014
Solvation Hyd -5.794 Disulfide 0.000
VdW clashes 6.497 Electrost. Kon 0.200
Entropy sc 0.451 Part.cov.bonds 0.000
Entropy mc

2.829

 ΔGstability

29.781
       

Predicted ligand sequences for model [HSE1_1GCQ-18.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).
 
  HSE1_1GCQ-18.PDB  

(data)
# Predicted Sequences Value Calculate
1 FHPIRPRRGY 0.0
2 FHPIKPRRGY 0.06
3 FHPLRPRRGY 0.14
4 FHFIRPRRGY 0.17
5 FHPLKPRRGY 0.2
6 FHYIRPRRGY 0.23
7 FHPIRPIRGY 0.23
8 FHFIKPRRGY 0.24
9 FHPMRPRRGY 0.28
10 FHYIKPRRGY 0.29
11 FHPIKPIRGY 0.3
12 FHFLRPRRGY 0.31
13 FHPIRPKRGY 0.34
14 FHPIRPRRGR 0.34
15 FHPMKPRRGY 0.35
16 FHPLRPIRGY 0.37
17 FHYLRPRRGY 0.37
18 FHFLKPRRGY 0.38
19 FHPIKPRRGR 0.4
20 WHPIRPRRGY 0.4
21 FHFIRPIRGY 0.4
22 FHPIKPKRGY 0.4
23 FHYLKPRRGY 0.43
24 FHPLKPIRGY 0.44
25 FHFMRPRRGY 0.45
26 FHYIRPIRGY 0.46
27 WHPIKPRRGY 0.47
28 FHFIKPIRGY 0.47
29 FHPLRPKRGY 0.48
30 FHPLRPRRGR 0.48
31 FHFIRPKRGY 0.51
32 FHYMRPRRGY 0.51
33 FHFIRPRRGR 0.51
34 FHPMRPIRGY 0.51
35 FHFMKPRRGY 0.52
36 FHYIKPIRGY 0.52
37 FHPLKPRRGR 0.54
38 FHFLRPIRGY 0.54
39 FHPLKPKRGY 0.54
40 WHPLRPRRGY 0.54
41 FHYIRPRRGR 0.56
42 FHYIRPKRGY 0.56
43 FHFIKPRRGR 0.57
44 FHPIRPIRGR 0.57
45 FHFIKPKRGY 0.57
46 WHFIRPRRGY 0.57
47 FHYMKPRRGY 0.57
48 FHPMKPIRGY 0.58
49 FHYLRPIRGY 0.6
50 FHFLKPIRGY 0.61
51 WHPLKPRRGY 0.61
52 FHPMRPKRGY 0.62
53 FHPMRPRRGR 0.62
54 FHYIKPKRGY 0.63
55 FHPIKPIRGR 0.63
56 WHPIRPIRGY 0.63
57 WHYIRPRRGY 0.63
58 FHYIKPRRGR 0.63
59 WHFIKPRRGY 0.64
60 FHFLRPKRGY 0.65
61 FHFLRPRRGR 0.65
62 FHYLKPIRGY 0.66
63 FHPIRPKRGR 0.67
64 FHPMKPKRGY 0.68
65 FHFMRPIRGY 0.68
66 FHPMKPRRGR 0.68
67 WHPMRPRRGY 0.68
68 WHYIKPRRGY 0.69
69 WHPIKPIRGY 0.7
70 FHYLRPRRGR 0.7
71 FHYLRPKRGY 0.7
72 FHPLRPIRGR 0.71
73 WHFLRPRRGY 0.71
74 FHFLKPRRGR 0.71
75 FHFLKPKRGY 0.71
76 FHYMRPIRGY 0.74
77 WHPIRPKRGY 0.74
78 WHPIRPRRGR 0.74
79 FHFIRPIRGR 0.74
80 FHPIKPKRGR 0.74
81 WHPMKPRRGY 0.75
82 FHFMKPIRGY 0.75
83 FHPLKPIRGR 0.77
84 FHYLKPKRGY 0.77
85 FHYLKPRRGR 0.77
86 WHYLRPRRGY 0.77
87 WHPLRPIRGY 0.78
88 WHFLKPRRGY 0.78
89 FHFMRPRRGR 0.79
90 FHYIRPIRGR 0.79
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 FHFLKPRRGY

7.44

-8.97

-1.53
2 FHPLRPRRGR

10.4

-10.41

-0.01
3 FHPIKPKRGY

7.95

-7.57

0.38
4 FHYIKPRRGY

8.21

-7.81

0.4
5 FHYLKPRRGY

7.62

-7.16

0.46
6 FHYLRPRRGY

11.88

-11.42

0.46
7 FHFLRPRRGY

8.72

-8.0

0.72
8 FHPIKPRRGY

11.07

-9.71

1.36
9 FHPLKPIRGY

10.73

-9.35

1.38
10 FHPLRPKRGY

10.38

-8.57

1.81
11 FHPIKPIRGY

10.82

-9.0

1.82
12 FHPLRPIRGY

10.84

-8.83

2.01
13 FHFIKPRRGY

10.71

-8.65

2.06
14 FHPLKPRRGY

10.51

-8.28

2.23
15 FHPMRPRRGY

11.16

-8.72

2.44
16 FHPMKPRRGY

11.3

-8.8

2.5
17 FHPIRPRRGR

11.06

-8.45

2.61
18 WHPIKPRRGY

11.12

-8.48

2.64
19 FHFMRPRRGY

10.88

-8.14

2.74
20 WHPIRPRRGY

11.08

-8.26

2.82
21 FHFIRPRRGY

11.5

-8.68

2.82
22 FHPIRPIRGY

11.4

-8.55

2.85
23 FHFIKPIRGY

11.2

-8.33

2.87
24 FHPIKPRRGR

11.28

-8.19

3.09
25 FHPIRPKRGY

11.39

-8.2

3.19
26 FHPLRPRRGY

10.61

-7.38

3.23
27 FHYIRPIRGY

10.92

-7.64

3.28
28 FHPIRPRRGY

10.99

-7.49

3.5
29 FHYIRPRRGY

11.21

-7.23

3.98
30 FHFIRPIRGY

11.5

-7.12

4.38

 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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