Predicted ligand
sequences (modelled structure)


ADAN-name: BBC1_1ZUK3-7.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
G
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 1.247 ΔGbinding -0.120
TOTAL
1.127
Backbone Hb -0.000 Cis_bond 0.000
Sidechain Hb 0.000 Torsional clash 0.252
Van der Waals -3.180 Backbone clash 0.006
Electrostatics 0.575 Helix dipole 0.000
Solvation Polar 3.464 Water bridges -0.064
Solvation Hyd -4.675 Disulfide 0.000
VdW clashes 0.274 Electrost. Kon 0.534
Entropy sc 0.481 Part.cov.bonds 0.000
Entropy mc

2.220

ΔGstability

8.302

       

Predicted ligand sequences for model [BBC1_1ZUK3-7.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_1ZUK3-7.PDB  

(data)

# Predicted Sequences Value Calculate
1 WMRKHYRR 0.0
2 WRRKHYRR 0.01
3 WMKKHYRR 0.03
4 WRKKHYRR 0.04
5 WMPKHYRR 0.06
6 WRPKHYRR 0.08
7 WMRKHWRR 0.1
8 WRRKHWRR 0.11
9 WMKKHWRR 0.12
10 WMRKKYRR 0.14
11 WRKKHWRR 0.14
12 WRRKKYRR 0.15
13 WMPKHWRR 0.16
14 WMKKKYRR 0.17
15 WRPKHWRR 0.17
16 WRKKKYRR 0.18
17 WMPKKYRR 0.2
18 WRPKKYRR 0.22
19 WMRKKWRR 0.24
20 WRRKKWRR 0.25
21 WMRKRYRR 0.27
22 WMKKKWRR 0.27
23 WRKKKWRR 0.28
24 WRRKRYRR 0.28
25 WMKKRYRR 0.29
26 WMPKKWRR 0.3
27 WRPKKWRR 0.31
28 WRKKRYRR 0.31
29 WMPKRYRR 0.33
30 WRPKRYRR 0.34
31 WMRKRWRR 0.36
32 WRRKRWRR 0.38
33 WMKKRWRR 0.39
34 WRKKRWRR 0.4
35 WMRKHYMR 0.43
36 WMPKRWRR 0.43
37 WRPKRWRR 0.44
38 WRRKHYMR 0.45
39 WMKKHYMR 0.46
40 VMRKHYRR 0.46
41 WRKKHYMR 0.47
42 VRRKHYRR 0.47
43 VMKKHYRR 0.48
44 VRKKHYRR 0.5
45 WMPKHYMR 0.5
46 WRPKHYMR 0.51
47 VMPKHYRR 0.52
48 VRPKHYRR 0.53
49 WMRKHWMR 0.53
50 WRRKHWMR 0.54
51 VMRKHWRR 0.55
52 WMKKHWMR 0.56
53 WMRKKYMR 0.57
54 VRRKHWRR 0.57
55 WRKKHWMR 0.57
56 VMKKHWRR 0.58
57 WRRKKYMR 0.59
58 WMPKHWMR 0.59
59 VRKKHWRR 0.59
60 VMRKKYRR 0.6
61 WMKKKYMR 0.6
62 VRRKKYRR 0.61
63 WRPKHWMR 0.61
64 WRKKKYMR 0.61
65 VMPKHWRR 0.62
66 VMKKKYRR 0.62
67 VRPKHWRR 0.63
68 VRKKKYRR 0.64
69 WMPKKYMR 0.64
70 WRPKKYMR 0.65
71 VMPKKYRR 0.66
72 WMRKKWMR 0.67
73 VRPKKYRR 0.67
74 WRRKKWMR 0.68
75 VMRKKWRR 0.69
76 WMKKKWMR 0.7
77 WMRKRYMR 0.7
78 WRKKKWMR 0.71
79 VRRKKWRR 0.71
80 WRRKRYMR 0.71
81 VMRKRYRR 0.72
82 VMKKKWRR 0.72
83 WMKKRYMR 0.73
84 VRKKKWRR 0.73
85 WMPKKWMR 0.74
86 WRKKRYMR 0.74
87 VRRKRYRR 0.74
88 WRPKKWMR 0.75
89 VMKKRYRR 0.75
90 VRKKRYRR 0.76
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

 

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# Precalculated Models Intraclash ΔGbinding Total
1 WMRKHWRR

2.74

-9.78

-7.04

2 WRKKHWRR

3.02

-9.49

-6.47

3 WMRKRYRR

3.42

-9.88

-6.46

4 WMKKKWRR

3.54

-9.95

-6.41

5 WMPKKWRR

3.37

-9.66

-6.29

6 WMRKKYRR

3.99

-10.28

-6.29

7 WRPKRYRR

2.89

-8.96

-6.07

8 WMKKHYRR

2.87

-8.74

-5.87

9 WMRKKWRR

3.01

-8.8

-5.79

10 WRRKKWRR

3.14

-8.9

-5.76

11 WRRKKYRR

3.03

-8.7

-5.67

12 WMKKHWRR

3.73

-9.36

-5.63

13 WMPKHWRR

3.24

-8.74

-5.5

14 WMPKKYRR

3.34

-8.72

-5.38

15 WMKKRYRR

3.38

-8.75

-5.37

16 WRRKHYRR

2.95

-8.31

-5.36

17 WRPKKYRR

3.3

-8.6

-5.3

18 WRRKHWRR

3.12

-8.37

-5.25

19 WMPKHYRR

3.47

-8.38

-4.91

20 WRRKRYRR

3.54

-8.44

-4.9

21 WMRKHYRR

4.29

-9.13

-4.84

22 WRKKKYRR

3.66

-8.45

-4.79

23 WRKKRYRR

2.93

-7.63

-4.7

24 WRKKHYRR

3.49

-7.97

-4.48

25 WMPKRYRR

3.92

-8.35

-4.43

26 WRKKKWRR

3.31

-7.69

-4.38

27 WRPKKWRR

3.0

-7.33

-4.33

28 WRPKHYRR

3.8

-8.03

-4.23

29 WMKKKYRR

3.92

-8.14

-4.22

30 WRPKHWRR

3.3

-7.11

-3.81

 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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