Predicted ligand sequences (modelled structure)


ADAN-name: LSB3_1SSH-19.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 2.336 ΔGbinding 0.391
TOTAL
 2.727
Backbone Hb -0.637 Cis_bond 0.000
Sidechain Hb -0.638 Torsional clash 0.714
Van der Waals -4.974 Backbone clash 0.002
Electrostatics 0.498 Helix dipole 0.000
Solvation Polar 4.957 Water bridges -0.022
Solvation Hyd -6.944 Disulfide 0.000
VdW clashes 1.665 Electrost. Kon 0.576
Entropy sc 0.907 Part.cov.bonds 0.000
Entropy mc

4.288

 ΔGstability

19.960
       

Predicted ligand sequences for model [LSB3_1SSH-19.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).
 
  LSB3_1SSH-19.PDB  

(data)
# Predicted Sequences Value Calculate
1 FMFKKGRLF 0.0
2 FPFKKGRLF 0.04
3 FMFKIGRLF 0.04
4 FMFKKGRNF 0.05
5 FPFKIGRLF 0.08
6 FMFKIGRNF 0.08
7 FPFKKGRNF 0.08
8 FMIKKGRLF 0.1
9 FMFKRGRLF 0.11
10 FPFKIGRNF 0.12
11 FMIKIGRLF 0.14
12 FPIKKGRLF 0.14
13 FPFKRGRLF 0.15
14 FMIKKGRNF 0.15
15 FMFKRGRNF 0.16
16 FMFMKGRLF 0.18
17 FPIKIGRLF 0.18
18 FMIKIGRNF 0.19
19 FPIKKGRNF 0.19
20 FMFKKGKLF 0.2
21 FPFKRGRNF 0.2
22 FMVKKGRLF 0.2
23 FMFMIGRLF 0.22
24 FPFMKGRLF 0.22
25 FMIKRGRLF 0.22
26 FPIKIGRNF 0.23
27 FMFMKGRNF 0.23
28 FPFKKGKLF 0.24
29 FMVKKGRNF 0.24
30 FMFKIGKLF 0.24
31 FMVKIGRLF 0.24
32 FPVKKGRLF 0.24
33 FMFKKGKNF 0.25
34 FMIKRGRNF 0.26
35 FPFMIGRLF 0.26
36 FPIKRGRLF 0.26
37 FPVKIGRLF 0.27
38 FMFMIGRNF 0.27
39 FPFMKGRNF 0.27
40 FPFKIGKLF 0.28
41 FPVKKGRNF 0.28
42 FMVKIGRNF 0.28
43 FMFMRGRLF 0.29
44 FMFKIGKNF 0.29
45 FMIMKGRLF 0.29
46 FPFKKGKNF 0.29
47 FPFMIGRNF 0.3
48 FPIKRGRNF 0.3
49 FMIKKGKLF 0.31
50 FMVKRGRLF 0.31
51 FPVKIGRNF 0.32
52 FMFRKGRLF 0.32
53 FPIMKGRLF 0.32
54 FMFKRGKLF 0.32
55 FPFKIGKNF 0.33
56 FPFMRGRLF 0.33
57 FMIMIGRLF 0.33
58 FMIMKGRNF 0.33
59 FMFMRGRNF 0.34
60 FPVKRGRLF 0.35
61 FPFKRGKLF 0.35
62 FMIKKGKNF 0.35
63 FMIKIGKLF 0.35
64 FPIKKGKLF 0.35
65 FPFRKGRLF 0.36
66 FPIMIGRLF 0.36
67 FMFRIGRLF 0.36
68 FMVKRGRNF 0.36
69 FMFKRGKNF 0.36
70 FPIMKGRNF 0.37
71 FMIMIGRNF 0.37
72 FMFRKGRNF 0.37
73 FDFKKGRLF 0.37
74 FPFMRGRNF 0.38
75 FMVMKGRLF 0.38
76 FPIKKGKNF 0.39
77 FMIKIGKNF 0.39
78 FPVKRGRNF 0.39
79 FPIKIGKLF 0.39
80 FMFMKGKLF 0.39
81 DMFKKGRLF 0.4
82 FMIMRGRLF 0.4
83 FPFKRGKNF 0.4
84 FPFRIGRLF 0.4
85 FMVKKGKLF 0.4
86 FDFKIGRLF 0.41
87 FMFRIGRNF 0.41
88 FPIMIGRNF 0.41
89 FPFRKGRNF 0.41
90 FPFMKGKLF 0.42
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 FMFMKGRNF

3.61

-8.76

-5.15
2 FMFKKGRNF

3.43

-8.35

-4.92
3 FMFKRGRNF

3.07

-7.91

-4.84
4 FMIKIGRNF

4.52

-9.2

-4.68
5 FMVKKGRNF

4.56

-9.19

-4.63
6 FMIKRGRLF

4.42

-8.94

-4.52
7 FMFKKGRLF

4.35

-8.78

-4.43
8 FMFMKGRLF

3.62

-8.01

-4.39
9 FMFKIGRNF

3.56

-7.92

-4.36
10 FMIKIGRLF

4.42

-8.76

-4.34
11 FMFKKGKLF

4.16

-8.39

-4.23
12 FMVKKGRLF

4.33

-8.52

-4.19
13 FMFMIGRLF

3.4

-7.45

-4.05
14 FMIKKGRLF

4.4

-8.37

-3.97
15 FPFKKGRLF

2.42

-6.34

-3.92
16 FMFKIGRLF

3.5

-7.29

-3.79
17 FPIKIGRLF

4.23

-8.02

-3.79
18 FMFKRGRLF

3.69

-7.47

-3.78
19 FMFKIGKLF

4.37

-8.02

-3.65
20 FPFKKGRNF

3.96

-7.59

-3.63
21 FMIKKGRNF

4.31

-7.91

-3.6
22 FPIKKGRNF

4.32

-7.42

-3.1
23 FPFKIGRNF

3.62

-6.65

-3.03
24 FPFKRGRLF

4.4

-7.43

-3.03
25 FPIKKGRLF

4.26

-7.06

-2.8
26 FPFKRGRNF

3.59

-6.1

-2.51
27 FPIKIGRNF

3.6

-6.08

-2.48
28 FPFMKGRLF

4.21

-5.83

-1.62
29 FPFKKGKLF

4.05

-5.61

-1.56
30 FPFKIGRLF

4.4

-5.53

-1.13

 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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