Predicted ligand sequences


ADAN-name: 1IR32.PDB (view again the scoring matrix)

PDB name: [1IR3.PDB]

Wild-type ligand sequence and binding properties                 (Help)

WT G D Y M N M
position 1 2 3 4 5 6
poly-Ala G
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 2.447 ΔGbinding -14.518
TOTAL
 -12.071
Backbone Hb -3.788 Cis_bond 0.000
Sidechain Hb -5.287 Torsional clash 0.340
Van der Waals -10.637 Backbone clash 0.246
Electrostatics -3.931 Helix dipole 0.007
Solvation Polar 15.591 Water bridges 0.534
Solvation Hyd -14.557 Disulfide 0.000
VdW clashes 0.177 Electrost. Kon -1.447
Entropy sc 4.903 Part.cov.bonds 0.000
Entropy mc

3.576

 ΔGstability

-33.084
       

Predicted ligand sequences for template [1IR32.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).
 
  1IR32.PDB  

(data)
# Predicted Sequences Value Calculate
1 MyYIyM 0.0
2 MyYLyM 0.03
3 MyYMyM 0.06
4 MyYFyM 0.19
5 MyYEyM 0.19
6 MyFIyM 0.34
7 MyFLyM 0.37
8 MyFMyM 0.4
9 LyYIyM 0.44
10 LyYLyM 0.47
11 LyYMyM 0.5
12 RyYIyM 0.53
13 MyFEyM 0.53
14 MyFFyM 0.53
15 IyYIyM 0.54
16 RyYLyM 0.56
17 IyYLyM 0.57
18 KyYIyM 0.58
19 RyYMyM 0.59
20 IyYMyM 0.6
21 KyYLyM 0.62
22 LyYFyM 0.63
23 LyYEyM 0.63
24 MyYIFM 0.64
25 KyYMyM 0.65
26 MyYLFM 0.67
27 MyYMFM 0.7
28 RyYEyM 0.72
29 RyYFyM 0.72
30 IyYEyM 0.73
31 IyYFyM 0.73
32 LyFIyM 0.77
33 KyYEyM 0.77
34 KyYFyM 0.78
35 LyFLyM 0.8
36 MyYEFM 0.83
37 LyFMyM 0.83
38 MyYFFM 0.83
39 RyFIyM 0.86
40 IyFIyM 0.88
41 RyFLyM 0.89
42 IyFLyM 0.91
43 KyFIyM 0.92
44 RyFMyM 0.92
45 IyFMyM 0.94
46 KyFLyM 0.95
47 LyFEyM 0.96
48 LyFFyM 0.97
49 KyFMyM 0.98
50 MyFIFM 0.98
51 MyFLFM 1.01
52 MyFMFM 1.04
53 RyFEyM 1.05
54 RyFFyM 1.06
55 IyFFyM 1.07
56 IyFEyM 1.07
57 LyYIFM 1.08
58 LyYLFM 1.11
59 KyFFyM 1.11
60 KyFEyM 1.11
61 LyYMFM 1.14
62 MyFEFM 1.17
63 MyFFFM 1.17
64 RyYIFM 1.17
65 IyYIFM 1.18
66 RyYLFM 1.2
67 IyYLFM 1.21
68 RyYMFM 1.23
69 KyYIFM 1.23
70 IyYMFM 1.24
71 KyYLFM 1.26
72 LyYEFM 1.27
73 LyYFFM 1.27
74 KyYMFM 1.29
75 RyYEFM 1.36
76 RyYFFM 1.36
77 IyYEFM 1.37
78 IyYFFM 1.38
79 LyFIFM 1.41
80 KyYFFM 1.42
81 KyYEFM 1.42
82 LyFLFM 1.45
83 LyFMFM 1.48
84 RyFIFM 1.5
85 IyFIFM 1.52
86 RyFLFM 1.54
87 IyFLFM 1.55
88 KyFIFM 1.56
89 RyFMFM 1.57
90 IyFMFM 1.58
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 LyYMyM

3.91

-19.16

-15.25
2 MyYMFM

3.01

-18.18

-15.17
3 MyYMyM

2.93

-17.98

-15.05
4 LyYFyM

3.1

-18.15

-15.05
5 RyYIyM

3.25

-18.19

-14.94
6 LyYLyM

2.93

-17.85

-14.92
7 RyYMyM

2.92

-17.81

-14.89
8 MyYLFM

2.94

-17.8

-14.86
9 KyYLyM

2.9

-17.6

-14.7
10 IyYLyM

2.88

-17.49

-14.61
11 LyYEyM

3.01

-17.59

-14.58
12 MyYEyM

2.98

-17.54

-14.56
13 RyYFyM

2.88

-17.34

-14.46
14 RyYEyM

2.87

-17.24

-14.37
15 RyYLyM

2.89

-17.22

-14.33
16 IyYMyM

2.95

-17.19

-14.24
17 MyYFyM

2.98

-17.21

-14.23
18 MyFLyM

3.02

-17.17

-14.15
19 MyFFyM

2.96

-17.09

-14.13
20 KyYMyM

3.06

-17.17

-14.11
21 LyYIyM

3.21

-17.24

-14.03
22 IyYEyM

2.81

-16.79

-13.98
23 IyYIyM

3.17

-16.95

-13.78
24 MyFMyM

3.06

-16.74

-13.68
25 MyYIyM

3.17

-16.82

-13.65
26 MyFIyM

3.19

-16.59

-13.4
27 MyYIFM

3.24

-16.63

-13.39
28 KyYIyM

3.27

-16.58

-13.31
29 MyYLyM

3.08

-16.13

-13.05
30 MyFEyM

2.97

-15.94

-12.97

 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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