Predicted ligand
sequences (modelled structure)


ADAN-name: BBC1_1ZUK3-1.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    

(Help)

Intraclash 3.524 ΔGbinding -4.037
TOTAL
-0.513
Backbone Hb -1.525 Cis_bond 0.000
Sidechain Hb -1.525 Torsional clash 2.098
Van der Waals -5.347 Backbone clash 0.142
Electrostatics -0.785 Helix dipole 0.000
Solvation Polar 6.128 Water bridges -0.020
Solvation Hyd -8.176 Disulfide 0.000
VdW clashes 0.305 Electrost. Kon -0.978
Entropy sc 1.870 Part.cov.bonds 0.000
Entropy mc

3.919

ΔGstability

9.216

       

Predicted ligand sequences for model [BBC1_1ZUK3-1.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_1ZUK3-1.PDB  

(data)

# Predicted Sequences Value Calculate
1 HMRFRRRRRW 0.0
2 HMRFRKRRRW 0.03
3 HMRFRFRRRW 0.07
4 HMRFRRRRRY 0.07
5 HMRFRKRRRY 0.09
6 HMRFRFRRRY 0.14
7 HMRWRRRRRW 0.21
8 HMRWRKRRRW 0.24
9 HMRFRRRRIW 0.25
10 HMKFRRRRRW 0.27
11 HMRFRKRRIW 0.27
12 HMRWRFRRRW 0.28
13 HMRWRRRRRY 0.28
14 HMKFRKRRRW 0.29
15 HMRWRKRRRY 0.3
16 HMRFRRRRIY 0.31
17 HMRFRFRRIW 0.32
18 HMRFKRRRRW 0.32
19 HMKFRRRRRY 0.33
20 HMRFRKRRIY 0.34
21 HMHFRRRRRW 0.34
22 HMKFRFRRRW 0.34
23 HMRWRFRRRY 0.35
24 HMRFKKRRRW 0.35
25 HMKFRKRRRY 0.36
26 HMHFRKRRRW 0.37
27 HMRFRFRRIY 0.38
28 HKRFRRRRRW 0.38
29 HMRFKRRRRY 0.38
30 HMRFKFRRRW 0.39
31 HMHFRRRRRY 0.4
32 HMRFRRRRRF 0.4
33 HMKFRFRRRY 0.4
34 HMRFKKRRRY 0.41
35 HKRFRKRRRW 0.41
36 HMHFRFRRRW 0.41
37 HMRMRRRRRW 0.42
38 HMRFRKRRRF 0.42
39 HMHFRKRRRY 0.43
40 HKRFRFRRRW 0.45
41 HKRFRRRRRY 0.45
42 HMRMRKRRRW 0.45
43 HMRFKFRRRY 0.46
44 HMRWRRRRIW 0.46
45 HRRFRRRRRW 0.46
46 HKRFRKRRRY 0.47
47 HMRFRFRRRF 0.47
48 HMKWRRRRRW 0.48
49 HRRFRKRRRW 0.48
50 HMHFRFRRRY 0.48
51 HMRWRKRRIW 0.48
52 RMRFRRRRRW 0.49
53 HMRFRRRRKW 0.49
54 HMRMRFRRRW 0.49
55 HMRMRRRRRY 0.49
56 HMKWRKRRRW 0.51
57 RMRFRKRRRW 0.51
58 HMKFRRRRIW 0.51
59 HMRMRKRRRY 0.51
60 HKRFRFRRRY 0.52
61 HMRFRKRRKW 0.52
62 HMRWRRRRIY 0.52
63 HRRFRRRRRY 0.52
64 HMRWRFRRIW 0.53
65 HRRFRFRRRW 0.53
66 HMRWKRRRRW 0.53
67 HMKWRRRRRY 0.54
68 HMKFRKRRIW 0.54
69 RMRFRRRRRY 0.55
70 HRRFRKRRRY 0.55
71 HMRWRKRRIY 0.55
72 HMHWRRRRRW 0.55
73 HMKWRFRRRW 0.55
74 HMRFRRRRKY 0.56
75 HMRMRFRRRY 0.56
76 HMRWKKRRRW 0.56
77 RMRFRFRRRW 0.56
78 HMRFKRRRIW 0.56
79 HMRFRFRRKW 0.57
80 HMKWRKRRRY 0.57
81 HMKFKRRRRW 0.58
82 HMHFRRRRIW 0.58
83 RMRFRKRRRY 0.58
84 HMKFRRRRIY 0.58
85 HMKFRFRRIW 0.58
86 HMHWRKRRRW 0.58
87 HKRWRRRRRW 0.59
88 HMRFRKRRKY 0.59
89 HMRWRFRRIY 0.59
90 HMRFKKRRIW 0.59
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

 

(Help)

# Precalculated Models Intraclash ΔGbinding Total
1 HMRWRFRRRY

6.83

-18.59

-11.76

2 HMKFRRRRRY

5.38

-16.54

-11.16

3 HMRWRKRRRY

4.84

-15.96

-11.12

4 HMRFRFRRIY

5.36

-15.99

-10.63

5 HMRFKRRRRY

5.68

-16.3

-10.62

6 HMRWRFRRRW

6.06

-16.63

-10.57

7 HMRFRRRRIY

5.62

-16.13

-10.51

8 HMRFRRRRRW

4.69

-15.16

-10.47

9 HMRFRRRRIW

5.02

-15.36

-10.34

10 HMKFRKRRRY

4.76

-15.04

-10.28

11 HMRFRFRRRY

6.13

-16.31

-10.18

12 HMRFRFRRRW

5.25

-14.98

-9.73

13 HMRFKKRRRW

4.78

-14.28

-9.5

14 HMKFRFRRRW

5.22

-14.72

-9.5

15 HMHFRRRRRW

4.57

-14.02

-9.45

16 HMRFRRRRRY

4.66

-14.0

-9.34

17 HMRFRFRRIW

5.12

-14.37

-9.25

18 HMRFRKRRRY

5.41

-14.6

-9.19

19 HKRFRRRRRW

6.89

-15.95

-9.06

20 HMHFRKRRRW

4.82

-13.75

-8.93

21 HMRFKFRRRW

5.73

-14.22

-8.49

22 HMRFKRRRRW

4.8

-13.28

-8.48

23 HMKFRRRRRW

5.06

-13.54

-8.48

24 HMRFRKRRIW

5.51

-13.87

-8.36

25 HMRWRRRRRW

5.85

-13.99

-8.14

26 HMRWRKRRRW

5.48

-13.36

-7.88

27 HMRFRKRRRW

5.24

-12.92

-7.68

28 HMRFRKRRIY

6.05

-13.59

-7.54

29 HMKFRKRRRW

5.27

-12.58

-7.31

30 HMRWRRRRRY

7.8

-14.68

-6.88

 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