Predicted ligand sequences (modelled structure)


ADAN-name: BBC1_1ZUK2-16.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
poly-Ala
A
A
A
A
 A
G
 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 3.772 ΔGbinding 0.811
TOTAL
 4.583
Backbone Hb -0.000 Cis_bond 0.000
Sidechain Hb -0.000 Torsional clash 1.000
Van der Waals -3.389 Backbone clash 0.173
Electrostatics 0.666 Helix dipole 0.000
Solvation Polar 3.241 Water bridges 0.000
Solvation Hyd -5.399 Disulfide 0.000
VdW clashes 0.749 Electrost. Kon 0.815
Entropy sc 0.473 Part.cov.bonds 0.000
Entropy mc

2.655

 ΔGstability

16.323
       

Predicted ligand sequences for model [BBC1_1ZUK2-16.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_1ZUK2-16.PDB  

(data)
# Predicted Sequences Value Calculate
1 WPPIRPHRH 0.0
2 WPPIRPIRH 0.03
3 WPPIRPHRC 0.06
4 WPPIRPIRC 0.09
5 WPPIRPWRH 0.13
6 WPHIRPHRH 0.14
7 WPHIRPIRH 0.17
8 FPPIRPHRH 0.17
9 WPPIRPWRC 0.19
10 FPPIRPIRH 0.2
11 WPPLRPHRH 0.2
12 WPHIRPHRC 0.2
13 WPFIRPHRH 0.21
14 WPPLRPIRH 0.23
15 WPHIRPIRC 0.23
16 FPPIRPHRC 0.23
17 WPFIRPIRH 0.24
18 FPPIRPIRC 0.26
19 WPPLRPHRC 0.26
20 WPFIRPHRC 0.27
21 WPPIPPHRH 0.27
22 WPHIRPWRH 0.28
23 WPPLRPIRC 0.29
24 WPPIPPIRH 0.3
25 WPFIRPIRC 0.3
26 FPPIRPWRH 0.3
27 FPHIRPHRH 0.32
28 WPPIPPHRC 0.32
29 WRPIRPHRH 0.33
30 WPHIRPWRC 0.33
31 WPPLRPWRH 0.34
32 WPFIRPWRH 0.34
33 WPPIPPIRC 0.35
34 WPHLRPHRH 0.35
35 FPHIRPIRH 0.35
36 WPPIWPHRH 0.35
37 WRPIRPIRH 0.36
38 FPPIRPWRC 0.36
39 FPHIRPHRC 0.37
40 WPHLRPIRH 0.38
41 FPPLRPHRH 0.38
42 WRPIRPHRC 0.38
43 WPPIWPIRH 0.38
44 WPPIRPHKH 0.39
45 FPFIRPHRH 0.39
46 WPPLRPWRC 0.39
47 WPFIRPWRC 0.4
48 FPHIRPIRC 0.4
49 WPPIWPHRC 0.4
50 WPPIPPWRH 0.4
51 WRPIRPIRC 0.41
52 FPPLRPIRH 0.41
53 WPHIPPHRH 0.41
54 WPHLRPHRC 0.41
55 WPFLRPHRH 0.42
56 FPFIRPIRH 0.42
57 WPPIRPIKH 0.42
58 WPHLRPIRC 0.43
59 FPPLRPHRC 0.43
60 WPPIWPIRC 0.43
61 FPFIRPHRC 0.44
62 WPHIPPIRH 0.44
63 FPPIPPHRH 0.44
64 FPHIRPWRH 0.45
65 WPPIRPHKC 0.45
66 WPPIPPWRC 0.45
67 WPFLRPIRH 0.45
68 FPPLRPIRC 0.46
69 WRPIRPWRH 0.46
70 WPHIPPHRC 0.47
71 WPPIRPHRG 0.47
72 WPFLRPHRC 0.47
73 WPPLPPHRH 0.47
74 FPPIPPIRH 0.47
75 FPFIRPIRC 0.47
76 WRHIRPHRH 0.47
77 WPPIRPIKC 0.47
78 WPPIWPWRH 0.48
79 WPFIPPHRH 0.48
80 WPHLRPWRH 0.48
81 WPHIWPHRH 0.49
82 WPHIPPIRC 0.5
83 FPPIPPHRC 0.5
84 WPPIRPIRG 0.5
85 WPPLPPIRH 0.5
86 FRPIRPHRH 0.5
87 WPFLRPIRC 0.5
88 WRHIRPIRH 0.5
89 FPHIRPWRC 0.51
90 WRPIRPWRC 0.51
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 WPFIRPHRH

6.09

-8.69

-2.6
2 WPFIRPHRC

6.17

-7.4

-1.23
3 WPFIRPIRH

6.71

-7.71

-1.0
4 WPPIRPHRH

8.84

-9.1

-0.26
5 WPFIRPIRC

6.42

-6.68

-0.26
6 WPPIPPHRH

8.64

-8.78

-0.14
7 WPHIRPHRH

9.06

-8.85

0.21
8 WPPIPPHRC

8.88

-8.2

0.68
9 FPPIRPHRC

9.51

-8.74

0.77
10 FPPIRPIRH

9.5

-8.69

0.81
11 WPPIRPWRH

9.48

-8.63

0.85
12 FPHIRPHRH

7.97

-6.96

1.01
13 WPHIRPWRH

9.51

-8.48

1.03
14 FPPIRPHRH

8.55

-7.28

1.27
15 WPPIRPIRH

9.43

-8.03

1.4
16 FPPIRPWRH

9.73

-8.29

1.44
17 WPHIRPHRC

9.4

-7.47

1.93
18 WRPIRPHRH

9.83

-7.62

2.21
19 WPPIRPIRC

9.02

-6.66

2.36
20 WPPLRPIRH

8.88

-6.51

2.37
21 FPPIRPIRC

8.06

-5.52

2.54
22 WPPIRPHRC

9.0

-6.39

2.61
23 WPHIRPIRC

8.91

-6.3

2.61
24 WPPLRPHRC

10.43

-7.77

2.66
25 WPHIRPIRH

8.6

-5.89

2.71
26 WPPLRPIRC

7.97

-5.26

2.71
27 WPPIRPWRC

10.02

-7.2

2.82
28 WPHIRPWRC

10.15

-7.24

2.91
29 WPPIPPIRH

9.32

-6.23

3.09
30 WPPLRPHRH

10.58

-7.23

3.35

 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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