Predicted ligand sequences (modelled structure)


ADAN-name: BEM1-D1_JO8-LCK-15.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
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 10.463 ΔGbinding 0.624
TOTAL
 11.087
Backbone Hb -1.275 Cis_bond 0.000
Sidechain Hb -1.275 Torsional clash 0.432
Van der Waals -3.349 Backbone clash 0.226
Electrostatics 0.027 Helix dipole 0.000
Solvation Polar 3.811 Water bridges 0.000
Solvation Hyd -4.715 Disulfide 0.000
VdW clashes 2.841 Electrost. Kon -0.019
Entropy sc 0.674 Part.cov.bonds 0.000
Entropy mc

3.472

 ΔGstability

56.734
       

Predicted ligand sequences for model [BEM1-D1_JO8-LCK-15.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).
 
  BEM1-D1_JO8-LCK-15.PDB  

(data)
# Predicted Sequences Value Calculate
1 HPWGIRKNK 0.0
2 HPFGIRKNK 0.0
3 HPFGIRRNK 0.04
4 HPWGIRRNK 0.04
5 HPWGIRLNK 0.07
6 HPFGIRLNK 0.07
7 HPYGIRKNK 0.09
8 HPYGIRRNK 0.12
9 HPYGIRLNK 0.16
10 HPWGKRKNK 0.18
11 HPWGRRKNK 0.18
12 HPFGRRKNK 0.18
13 HPFGKRKNK 0.18
14 HPWGRRRNK 0.21
15 HPWGKRRNK 0.21
16 HPFGRRRNK 0.22
17 HPFGKRRNK 0.22
18 HPFGRRLNK 0.25
19 HPFGKRLNK 0.25
20 HPWGRRLNK 0.25
21 HPWGKRLNK 0.25
22 HPWGIRKRK 0.26
23 HPFGIRKRK 0.26
24 HPYGRRKNK 0.27
25 HPYGKRKNK 0.27
26 HPWGIRRRK 0.3
27 HPYGKRRNK 0.3
28 HPFGIRRRK 0.3
29 HPYGRRRNK 0.3
30 HPWGIRLRK 0.33
31 HPFGIRLRK 0.34
32 HPYGRRLNK 0.34
33 HPYGKRLNK 0.34
34 HPWGIRKKK 0.35
35 RPFGIRKNK 0.35
36 HPYGIRKRK 0.35
37 RPWGIRKNK 0.35
38 HPWGIKKNK 0.35
39 HPFGIRKKK 0.36
40 HPFGIKKNK 0.36
41 HPWGIRRKK 0.39
42 RPWGIRRNK 0.39
43 HPYGIRRRK 0.39
44 HPFGIRRKK 0.39
45 HPFGIKRNK 0.39
46 HPWGIKRNK 0.39
47 RPFGIRRNK 0.39
48 RPWGIRLNK 0.42
49 HPWGIRLKK 0.42
50 HPYGIRLRK 0.42
51 HPFGIRLKK 0.43
52 HPFGIKLNK 0.43
53 RPFGIRLNK 0.43
54 HPWGIKLNK 0.43
55 HPWGRRKRK 0.44
56 HPYGIKKNK 0.44
57 HPYGIRKKK 0.44
58 RPYGIRKNK 0.44
59 HPWGKRKRK 0.44
60 HPFGRRKRK 0.44
61 HPFGKRKRK 0.44
62 HPWGRRRRK 0.47
63 HPWGKRRRK 0.47
64 HPYGIRRKK 0.48
65 RPYGIRRNK 0.48
66 HPYGIKRNK 0.48
67 HPFGRRRRK 0.48
68 HPFGKRRRK 0.48
69 HPFGRRLRK 0.51
70 HPYGIKLNK 0.51
71 RPYGIRLNK 0.51
72 HPYGIRLKK 0.51
73 HPFGKRLRK 0.51
74 HPWGRRLRK 0.51
75 HPWGKRLRK 0.51
76 RPFGRRKNK 0.53
77 RPWGKRKNK 0.53
78 RPFGKRKNK 0.53
79 HPFGRRKKK 0.53
80 HPWGRRKKK 0.53
81 HPWGRKKNK 0.53
82 HPWGKKKNK 0.53
83 HPFGKRKKK 0.53
84 HPYGKRKRK 0.53
85 RPWGRRKNK 0.53
86 HPYGRRKRK 0.53
87 HPWGKRKKK 0.53
88 HPFGRKKNK 0.54
89 HPFGKKKNK 0.54
90 HPYGKRRRK 0.56
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 HPFGRRLNK

6.59

-5.71

0.88
2 HPYGRRKNK

3.76

-2.83

0.93
3 HPWGIRLNK

5.14

-4.18

0.96
4 HPFGRRRNK

4.03

-2.99

1.04
5 HPWGIRKRK

7.34

-5.64

1.7
6 HPWGKRKNK

5.54

-3.69

1.85
7 HPFGRRKNK

6.39

-4.26

2.13
8 HPWGKRRNK

6.29

-4.11

2.18
9 HPFGKRKNK

6.22

-4.0

2.22
10 HPYGKRRNK

5.8

-3.54

2.26
11 HPWGKRLNK

6.78

-4.41

2.37
12 HPWGRRKNK

5.87

-3.37

2.5
13 HPFGIRLNK

6.18

-3.6

2.58
14 HPWGRRRNK

7.03

-4.18

2.85
15 HPFGIRKRK

5.79

-2.93

2.86
16 HPYGRRRNK

6.73

-3.85

2.88
17 HPWGRRLNK

6.43

-3.3

3.13
18 HPFGKRLNK

7.02

-3.65

3.37
19 HPWGIRRNK

6.8

-3.09

3.71
20 HPFGIRRNK

7.73

-4.02

3.71
21 HPWGIRLRK

7.0

-3.16

3.84
22 HPFGKRRNK

7.81

-3.89

3.92
23 HPYGKRKNK

7.02

-3.05

3.97
24 HPYGIRLNK

7.24

-3.23

4.01
25 HPYGIRKNK

7.52

-3.35

4.17
26 HPFGIRRRK

7.6

-3.28

4.32
27 HPYGIRRNK

7.48

-2.78

4.7
28 HPWGIRKNK

7.44

-2.38

5.06
29 HPFGIRKNK

8.55

-3.24

5.31
30 HPWGIRRRK

8.56

-3.15

5.41

 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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