Predicted ligand sequences


ADAN-name: 1EE43.PDB (view again the scoring matrix)

PDB name: [1EE4.PDB]

Wild-type ligand sequence and binding properties                 (Help)

WT P A A K R V K L D
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    

(Help)

Intraclash 5.228 ΔGbinding -21.844
TOTAL
 -16.616
Backbone Hb -7.300 Cis_bond 0.000
Sidechain Hb -11.000 Torsional clash 0.669
Van der Waals -13.714 Backbone clash 0.858
Electrostatics -4.612 Helix dipole -0.181
Solvation Polar 21.361 Water bridges -0.370
Solvation Hyd -17.287 Disulfide 0.000
VdW clashes 2.313 Electrost. Kon -1.346
Entropy sc 4.931 Part.cov.bonds 0.000
Entropy mc

4.692

 ΔGstability

-100.467
       

Predicted ligand sequences for template [1EE43.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).
 
  1EE43.PDB  

(data)
# Predicted Sequences Value Calculate
1 RsRKMFKLW 0.0
2 RsRKMFFLW 0.08
3 RsRKMFKLY 0.09
4 RsRKMFFLY 0.16
5 RsRKWFKLW 0.17
6 RsRKWFFLW 0.25
7 RsRKWFKLY 0.26
8 RsRKMFKMW 0.29
9 RsRKMFKLF 0.31
10 RsRKWFFLY 0.33
11 RsQKMFKLW 0.36
12 RsRKMFFMW 0.37
13 RsRKMFKLR 0.38
14 RsRKMFKMY 0.38
15 RsRKMFFLF 0.39
16 RsRKMFKLK 0.43
17 RsQKMFFLW 0.44
18 RsQKMFKLY 0.45
19 RsRKMFFLR 0.45
20 RsRKMFFMY 0.45
21 RsRKWFKMW 0.46
22 RsRKWFKLF 0.48
23 RsRKMFFLK 0.51
24 RsQKMFFLY 0.53
25 RsQKWFKLW 0.54
26 RsRKWFFMW 0.54
27 RsFKMFKLW 0.55
28 RsRKWFKLR 0.55
29 RsRKWFKMY 0.55
30 RsRKWFFLF 0.56
31 RsRKWFKLK 0.6
32 RsRKMFKMF 0.6
33 RsQKWFFLW 0.61
34 RsQKWFKLY 0.62
35 RsRKWFFMY 0.62
36 RsFKMFFLW 0.62
37 RsRKWFFLR 0.62
38 RsFKMFKLY 0.63
39 RsQKMFKMW 0.66
40 RsRKMFKMR 0.67
41 RsQKMFKLF 0.68
42 RsRKWFFLK 0.68
43 RsRKMFFMF 0.68
44 RsQKWFFLY 0.7
45 RsFKMFFLY 0.71
46 RsFKWFKLW 0.72
47 RsRKMFKMK 0.72
48 RsQKMFFMW 0.73
49 RsQKMFKLR 0.74
50 RsQKMFKMY 0.74
51 RsRKMFFMR 0.74
52 RsQKMFFLF 0.75
53 RsRKWFKMF 0.78
54 RsQKMFKLK 0.79
55 RsFKWFFLW 0.8
56 RsRKMFFMK 0.8
57 RsFKWFKLY 0.81
58 RsQKMFFMY 0.82
59 RsQKMFFLR 0.82
60 RsQKWFKMW 0.83
61 RsFKMFKMW 0.84
62 RsRKWFKMR 0.84
63 RsRKWFFMF 0.85
64 RsQKWFKLF 0.85
65 RsFKMFKLF 0.86
66 RsQKMFFLK 0.87
67 RsFKWFFLY 0.88
68 RsRKWFKMK 0.89
69 RsQKWFFMW 0.9
70 RsQKWFKLR 0.91
71 RsRKWFFMR 0.91
72 RsQKWFKMY 0.91
73 RsFKMFKLR 0.92
74 RsQKWFFLF 0.92
75 RsFKMFFMW 0.92
76 RsFKMFKMY 0.93
77 RsFKMFFLF 0.94
78 RsRKWFFMK 0.97
79 RsQKWFKLK 0.97
80 RsQKMFKMF 0.97
81 RsFKMFKLK 0.98
82 RsQKWFFMY 0.99
83 RsQKWFFLR 0.99
84 RsFKMFFMY 1.0
85 RsFKMFFLR 1.0
86 RsFKWFKMW 1.01
87 RsQKMFKMR 1.03
88 RsFKWFKLF 1.03
89 RsQKMFFMF 1.04
90 RsQKWFFLK 1.04
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 RsRKMFFLK

3.07

-27.82

-24.75
2 RsRKWFFMW

6.44

-30.15

-23.71
3 RsRKMFKLR

2.54

-25.21

-22.67
4 RsQKMFFLW

3.76

-26.3

-22.54
5 RsRKWFFLF

5.74

-27.52

-21.78
6 RsRKMFFLR

6.37

-27.77

-21.4
7 RsRKWFKMY

2.65

-23.97

-21.32
8 RsQKMFFLY

6.23

-27.23

-21.0
9 RsRKMFFLF

6.48

-27.37

-20.89
10 RsRKWFKLW

6.31

-27.07

-20.76
11 RsRKMFFLY

6.65

-27.4

-20.75
12 RsRKWFFLW

6.1

-26.8

-20.7
13 RsQKWFKLW

3.67

-24.07

-20.4
14 RsRKMFKLW

6.92

-27.21

-20.29
15 RsRKMFFMW

6.84

-26.97

-20.13
16 RsRKMFFLW

6.69

-26.81

-20.12
17 RsRKMFFMY

6.33

-26.34

-20.01
18 RsQKMFKLY

2.69

-22.58

-19.89
19 RsRKWFFLY

6.56

-26.41

-19.85
20 RsRKWFKLF

2.52

-21.78

-19.26
21 RsRKMFKMY

3.62

-22.76

-19.14
22 RsRKMFKLF

4.03

-22.98

-18.95
23 RsRKWFKLY

6.22

-25.15

-18.93
24 RsRKMFKLK

6.12

-24.81

-18.69
25 RsRKWFKMW

7.29

-24.71

-17.42
26 RsRKMFKLY

6.25

-23.46

-17.21
27 RsRKWFKLR

6.78

-22.95

-16.17
28 RsQKMFKLW

6.29

-21.44

-15.15
29 RsRKMFKMW

6.8

-21.33

-14.53
30 RsFKMFKLW

6.76

-18.9

-12.14

 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