Predicted ligand sequences (modelled structure)


ADAN-name: HSE1_1GCQ-5.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
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 5.393 ΔGbinding 7.260
TOTAL
 12.653
Backbone Hb -1.525 Cis_bond 0.000
Sidechain Hb -1.525 Torsional clash 1.497
Van der Waals -5.621 Backbone clash 0.098
Electrostatics -0.354 Helix dipole 0.000
Solvation Polar 5.924 Water bridges 0.030
Solvation Hyd -8.361 Disulfide 0.000
VdW clashes 12.826 Electrost. Kon -0.319
Entropy sc 0.911 Part.cov.bonds 0.000
Entropy mc

3.778

 ΔGstability

37.873
       

Predicted ligand sequences for model [HSE1_1GCQ-5.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-5.PDB  

(data)
# Predicted Sequences Value Calculate
1 MRHWPFRDHW 0.0
2 WRHWPFRDHW 0.03
3 MRHWPFRPHW 0.07
4 WRHWPFRPHW 0.1
5 MRNWPFRDHW 0.26
6 WRNWPFRDHW 0.29
7 MRHWPFRKHW 0.32
8 WRHWPFRKHW 0.34
9 MRHHPFRDHW 0.34
10 MRRWPFRDHW 0.34
11 FRHWPFRDHW 0.34
12 MRNWPFRPHW 0.34
13 MRHWPFFDHW 0.35
14 WRHHPFRDHW 0.36
15 WRNWPFRPHW 0.36
16 WRRWPFRDHW 0.37
17 WRHWPFFDHW 0.37
18 MRHHPFRPHW 0.41
19 FRHWPFRPHW 0.42
20 MRHWPFFPHW 0.42
21 MRHWRFRDHW 0.42
22 MRRWPFRPHW 0.42
23 WRRWPFRPHW 0.44
24 WRHWRFRDHW 0.44
25 WRHHPFRPHW 0.44
26 WRHWPFFPHW 0.45
27 MRHWLFRDHW 0.46
28 WRHWLFRDHW 0.49
29 MRHWRFRPHW 0.49
30 WRHWRFRPHW 0.52
31 MRHWLFRPHW 0.54
32 WRHWLFRPHW 0.56
33 MRNWPFRKHW 0.58
34 WRNWPFRKHW 0.6
35 MRNHPFRDHW 0.6
36 FRNWPFRDHW 0.6
37 MRNWPFFDHW 0.61
38 WRNHPFRDHW 0.62
39 WRNWPFFDHW 0.63
40 FRHWPFRKHW 0.66
41 MRRWPFRKHW 0.66
42 MRHHPFRKHW 0.66
43 MRNHPFRPHW 0.67
44 MRHWPFFKHW 0.67
45 MRHHPFFDHW 0.68
46 MRNWRFRDHW 0.68
47 MRNWPFFPHW 0.68
48 FRRWPFRDHW 0.68
49 FRNWPFRPHW 0.68
50 WRHHPFRKHW 0.68
51 FRHHPFRDHW 0.68
52 MRRHPFRDHW 0.68
53 WRRWPFRKHW 0.69
54 WRHWPFFKHW 0.69
55 MRRWPFFDHW 0.69
56 FRHWPFFDHW 0.69
57 WRNHPFRPHW 0.7
58 WRRHPFRDHW 0.7
59 WRNWRFRDHW 0.7
60 WRRWPFFDHW 0.71
61 WRHHPFFDHW 0.71
62 WRNWPFFPHW 0.71
63 MRNWLFRDHW 0.72
64 MRHWRFRKHW 0.74
65 FRHHPFRPHW 0.75
66 MRRHPFRPHW 0.75
67 WRNWLFRDHW 0.75
68 MRNWRFRPHW 0.75
69 WRHWRFRKHW 0.76
70 FRRWPFRPHW 0.76
71 FRHWRFRDHW 0.76
72 FRHWPFFPHW 0.76
73 MRRWPFFPHW 0.76
74 MRRWRFRDHW 0.76
75 MRHHPFFPHW 0.76
76 MRHHRFRDHW 0.76
77 MRHWRFFDHW 0.77
78 MRHWLFRKHW 0.78
79 WRHHPFFPHW 0.78
80 WRNWRFRPHW 0.78
81 WRRHPFRPHW 0.78
82 WRHHRFRDHW 0.78
83 WRHWRFFDHW 0.79
84 WRRWRFRDHW 0.79
85 WRRWPFFPHW 0.79
86 FRHWLFRDHW 0.8
87 MRRWLFRDHW 0.8
88 MRNWLFRPHW 0.8
89 MRHHLFRDHW 0.8
90 MRHWLFFDHW 0.81
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 WRNWPFRDHW

7.44

-12.69

-5.25
2 WRRWPFRPHW

9.71

-14.51

-4.8
3 WRHHPFRDHW

8.31

-12.33

-4.02
4 MRHWPFRKHW

6.8

-9.9

-3.1
5 MRHWLFRDHW

7.06

-9.9

-2.84
6 WRNWPFRPHW

8.18

-10.57

-2.39
7 FRHWPFRPHW

10.87

-12.96

-2.09
8 MRNWPFRDHW

9.77

-11.7

-1.93
9 MRHWPFRPHW

8.88

-10.57

-1.69
10 MRHWRFRDHW

8.49

-10.12

-1.63
11 WRHHPFRPHW

10.14

-11.65

-1.51
12 WRHWPFRKHW

6.77

-8.24

-1.47
13 MRRWPFRPHW

9.01

-10.39

-1.38
14 WRRWPFRDHW

8.21

-9.56

-1.35
15 FRHWPFRDHW

8.51

-9.81

-1.3
16 MRRWPFRDHW

8.34

-9.63

-1.29
17 MRHWPFRDHW

9.18

-10.35

-1.17
18 MRHWPFFPHW

7.1

-7.87

-0.77
19 MRHWRFRPHW

7.39

-7.84

-0.45
20 MRNWPFRPHW

8.6

-8.74

-0.14
21 WRHWRFRPHW

9.34

-9.48

-0.14
22 WRHWLFRDHW

8.51

-8.36

0.15
23 WRHWPFFDHW

8.77

-8.42

0.35
24 MRHHPFRPHW

8.2

-7.73

0.47
25 WRHWPFRDHW

7.14

-6.65

0.49
26 WRHWPFRPHW

12.37

-11.79

0.58
27 WRHWRFRDHW

7.45

-6.61

0.84
28 MRHHPFRDHW

9.68

-8.64

1.04
29 WRHWPFFPHW

7.09

-5.75

1.34
30 MRHWPFFDHW

9.88

-8.33

1.55

 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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