Predicted ligand sequences (modelled structure)


ADAN-name: BBC1_1TG0-28.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 0.718 ΔGbinding -1.329
TOTAL
 -0.611
Backbone Hb -0.637 Cis_bond 0.000
Sidechain Hb -0.638 Torsional clash 0.277
Van der Waals -4.803 Backbone clash 0.130
Electrostatics 0.760 Helix dipole 0.000
Solvation Polar 5.143 Water bridges 0.000
Solvation Hyd -7.452 Disulfide 0.000
VdW clashes 0.530 Electrost. Kon 0.919
Entropy sc 0.752 Part.cov.bonds 0.000
Entropy mc

3.820

 ΔGstability

8.749
       

Predicted ligand sequences for model [BBC1_1TG0-28.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).
 
  BBC1_1TG0-28.PDB  

(data)
# Predicted Sequences Value Calculate
1 FRRIHKKRRK 0.0
2 FRRIHKKPRK 0.01
3 FRRIHKKRWK 0.05
4 FRRIHKKPWK 0.07
5 FRRIHKKKRK 0.07
6 FRRIHKKRLK 0.09
7 FRRIHKKPLK 0.1
8 FRRIHKKKWK 0.13
9 FRRIHKKKLK 0.16
10 IRRIHKKRRK 0.17
11 IRRIHKKPRK 0.18
12 FRRIHRKRRK 0.22
13 IRRIHKKRWK 0.22
14 FRPIHKKRRK 0.23
15 FRRIHRKPRK 0.23
16 FRRMHKKRRK 0.23
17 IRRIHKKPWK 0.23
18 FRPIHKKPRK 0.24
19 IRRIHKKKRK 0.24
20 FPRIHKKRRK 0.25
21 FRRMHKKPRK 0.25
22 IRRIHKKRLK 0.25
23 FPRIHKKPRK 0.26
24 FRRIHKKRRR 0.27
25 IRRIHKKPLK 0.27
26 FRRIHRKRWK 0.27
27 FRPIHKKRWK 0.28
28 FRRIHRKPWK 0.28
29 FRRIHKKPRR 0.28
30 IRRIHKKKWK 0.29
31 FRRIHRKKRK 0.29
32 FRRMHKKRWK 0.29
33 FRHIHKKRRK 0.3
34 FRRIHRKRLK 0.3
35 FRPIHKKPWK 0.3
36 FPRIHKKRWK 0.3
37 FRRMHKKPWK 0.3
38 FRPIHKKKRK 0.3
39 FRRMHKKKRK 0.31
40 FRHIHKKPRK 0.31
41 FRRIHKKRRY 0.31
42 FPRIHKKPWK 0.31
43 FRRIHKKRWR 0.32
44 FRRMHKKRLK 0.32
45 FPRIHKKKRK 0.32
46 FRRIHRKPLK 0.32
47 FRPIHKKRLK 0.32
48 FKRIHKKRRK 0.32
49 FRRIHKKPRY 0.32
50 FKRIHKKPRK 0.33
51 IRRIHKKKLK 0.33
52 FPRIHKKRLK 0.33
53 FRRMHKKPLK 0.33
54 FRRIHKKPWR 0.33
55 FRPIHKKPLK 0.33
56 FRRIHPKRRK 0.34
57 FRRIHKKKRR 0.34
58 FRRIHRKKWK 0.34
59 FPRIHKKPLK 0.35
60 FRRIHKKRLR 0.35
61 FRHIHKKRWK 0.35
62 FRRIHKKRWY 0.36
63 FRRIHPKPRK 0.36
64 FRPIHKKKWK 0.36
65 FRRMHKKKWK 0.36
66 FRRIHKKPLR 0.37
67 FRRIHKKPWY 0.37
68 FKRIHKKRWK 0.37
69 FRHIHKKPWK 0.37
70 FRRIHRKKLK 0.38
71 IRRIHRKRRK 0.38
72 FRHIHKKKRK 0.38
73 FRRIHKKKRY 0.38
74 FPRIHKKKWK 0.38
75 FKRIHKKPWK 0.38
76 FRRRHKKRRK 0.39
77 FRRIHKKRLY 0.39
78 FKRIHKKKRK 0.39
79 FRHIHKKRLK 0.39
80 FRPIHKKKLK 0.39
81 FRRIHPKRWK 0.4
82 FRRIHKKKWR 0.4
83 FRHIHKKPLK 0.4
84 FKRIHKKRLK 0.4
85 IRRMHKKRRK 0.4
86 FRRMHKKKLK 0.4
87 FRRRHKKPRK 0.4
88 IRRIHRKPRK 0.4
89 IRPIHKKRRK 0.4
90 FRRIHPKPWK 0.41
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 IRRIHKKKRK

2.47

-12.13

-9.66
2 IRRIHKKRWK

1.83

-11.27

-9.44
3 IRRIHKKRLK

2.36

-11.52

-9.16
4 FRRIHKKKRK

2.73

-11.89

-9.16
5 IRRIHKKPLK

2.26

-11.4

-9.14
6 FRRIHKKRRK

2.85

-11.91

-9.06
7 FRRIHRKRWK

3.24

-12.27

-9.03
8 FPRIHKKPRK

3.34

-12.25

-8.91
9 FRRIHRKRRK

3.05

-11.95

-8.9
10 FPRIHKKRRK

2.68

-11.53

-8.85
11 IRRIHKKRRK

2.71

-11.54

-8.83
12 FRRIHKKPRR

3.69

-12.48

-8.79
13 IRRIHKKKWK

1.87

-10.6

-8.73
14 IRRIHKKPWK

2.27

-10.8

-8.53
15 FRRMHKKPRK

3.85

-12.36

-8.51
16 IRRIHKKPRK

3.3

-11.78

-8.48
17 FRPIHKKRRK

3.44

-11.91

-8.47
18 FRRMHKKRRK

2.78

-11.21

-8.43
19 FRRIHKKKWK

2.08

-10.5

-8.42
20 FRRIHKKPLK

2.34

-10.75

-8.41
21 FRRIHRKPRK

3.49

-11.89

-8.4
22 FRPIHKKRWK

2.23

-10.61

-8.38
23 FRPIHKKPRK

3.62

-11.81

-8.19
24 FRRIHKKPWK

2.8

-10.81

-8.01
25 FRRIHKKPRK

3.3

-11.28

-7.98
26 FRRIHRKPWK

2.87

-10.83

-7.96
27 FRRIHKKKLK

2.86

-10.8

-7.94
28 FRRIHKKRWK

2.07

-9.69

-7.62
29 FRRIHKKRRR

3.21

-10.82

-7.61
30 FRRIHKKRLK

2.63

-9.65

-7.02

 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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