Predicted ligand sequences (modelled structure)


ADAN-name: BEM1-D2_1SEM-20.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 4.171 ΔGbinding -2.296
TOTAL
 1.875
Backbone Hb -0.637 Cis_bond 0.000
Sidechain Hb -0.638 Torsional clash 0.206
Van der Waals -4.411 Backbone clash 0.160
Electrostatics 0.026 Helix dipole 0.000
Solvation Polar 4.241 Water bridges 0.000
Solvation Hyd -6.677 Disulfide 0.000
VdW clashes 0.755 Electrost. Kon -0.080
Entropy sc 0.839 Part.cov.bonds 0.000
Entropy mc

4.080

 ΔGstability

48.018
       

Predicted ligand sequences for model [BEM1-D2_1SEM-20.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-D2_1SEM-20.PDB  

(data)
# Predicted Sequences Value Calculate
1 RIHRIGMHD 0.0
2 RIKRIGMHD 0.01
3 RIFRIGMHD 0.02
4 RPHRIGMHD 0.21
5 RPKRIGMHD 0.22
6 RPFRIGMHD 0.23
7 RKHRIGMHD 0.32
8 RKKRIGMHD 0.33
9 RIHRRGMHD 0.34
10 RIHRIGRHD 0.34
11 RKFRIGMHD 0.34
12 RIKRRGMHD 0.35
13 RIKRIGRHD 0.35
14 RIFRIGRHD 0.36
15 FIHRIGMHD 0.36
16 FIKRIGMHD 0.37
17 RIFRRGMHD 0.37
18 FIFRIGMHD 0.38
19 RIHRPGMHD 0.41
20 RIHRIGWHD 0.42
21 RIKRPGMHD 0.42
22 RIFRPGMHD 0.43
23 RIKRIGWHD 0.43
24 RIFRIGWHD 0.44
25 RPHRIGRHD 0.55
26 RPHRRGMHD 0.56
27 RPKRIGRHD 0.56
28 RPKRRGMHD 0.57
29 FPHRIGMHD 0.57
30 RPFRIGRHD 0.57
31 RPFRRGMHD 0.58
32 FPKRIGMHD 0.58
33 FPFRIGMHD 0.59
34 RPHRPGMHD 0.62
35 RPHRIGWHD 0.63
36 RPKRPGMHD 0.63
37 RPKRIGWHD 0.64
38 RPFRPGMHD 0.64
39 RPFRIGWHD 0.65
40 RKHRIGRHD 0.65
41 RKHRRGMHD 0.66
42 RKKRIGRHD 0.66
43 RKKRRGMHD 0.67
44 RKFRIGRHD 0.68
45 FKHRIGMHD 0.68
46 RIHRRGRHD 0.68
47 RKFRRGMHD 0.68
48 RIKRRGRHD 0.69
49 FKKRIGMHD 0.69
50 FIHRIGRHD 0.69
51 FKFRIGMHD 0.7
52 RIFRRGRHD 0.7
53 FIKRIGRHD 0.7
54 FIHRRGMHD 0.7
55 FIFRIGRHD 0.71
56 FIKRRGMHD 0.71
57 RKHRPGMHD 0.72
58 FIFRRGMHD 0.72
59 RKHRIGWHD 0.73
60 RKKRPGMHD 0.73
61 RIHRPGRHD 0.74
62 RKKRIGWHD 0.74
63 RKFRPGMHD 0.75
64 RIKRPGRHD 0.75
65 RIHRRGWHD 0.76
66 RKFRIGWHD 0.76
67 RIFRPGRHD 0.76
68 FIHRPGMHD 0.76
69 FIHRIGWHD 0.77
70 FIKRPGMHD 0.77
71 RIKRRGWHD 0.77
72 RIFRRGWHD 0.78
73 FIFRPGMHD 0.78
74 FIKRIGWHD 0.78
75 FIFRIGWHD 0.79
76 RIHRPGWHD 0.82
77 RIKRPGWHD 0.83
78 RIFRPGWHD 0.84
79 RPHRRGRHD 0.89
80 RPKRRGRHD 0.9
81 FPHRIGRHD 0.9
82 FPKRIGRHD 0.91
83 RPFRRGRHD 0.91
84 FPHRRGMHD 0.91
85 FPKRRGMHD 0.92
86 FPFRIGRHD 0.93
87 FPFRRGMHD 0.93
88 RPHRPGRHD 0.95
89 RPKRPGRHD 0.96
90 RPFRPGRHD 0.97
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 RPKRIGRHD

2.2

-10.43

-8.23
2 RPHRRGMHD

2.31

-10.03

-7.72
3 RIFRRGMHD

2.61

-9.35

-6.74
4 RPFRIGRHD

2.29

-8.98

-6.69
5 RIKRRGMHD

4.44

-10.71

-6.27
6 RIKRIGRHD

3.13

-9.18

-6.05
7 RPKRIGMHD

4.35

-10.24

-5.89
8 RIFRIGMHD

3.06

-8.87

-5.81
9 RIFRIGRHD

2.7

-8.49

-5.79
10 RPKRRGMHD

4.38

-10.11

-5.73
11 RIHRPGMHD

4.26

-9.96

-5.7
12 RPHRIGMHD

4.27

-9.95

-5.68
13 RPHRIGRHD

3.12

-8.56

-5.44
14 RPFRIGMHD

3.66

-9.0

-5.34
15 RIKRPGMHD

4.56

-9.85

-5.29
16 FIKRIGMHD

4.54

-9.82

-5.28
17 FPHRIGMHD

4.43

-9.62

-5.19
18 FIFRIGMHD

4.62

-9.74

-5.12
19 RIFRPGMHD

5.73

-10.83

-5.1
20 RIHRRGMHD

4.65

-9.66

-5.01
21 RIKRIGMHD

4.37

-9.34

-4.97
22 RIKRIGWHD

2.53

-7.48

-4.95
23 RIHRIGWHD

3.14

-8.06

-4.92
24 RIHRIGRHD

3.15

-8.06

-4.91
25 RIHRIGMHD

4.34

-9.16

-4.82
26 RKFRIGMHD

4.53

-9.04

-4.51
27 RIFRIGWHD

2.55

-7.04

-4.49
28 RKHRIGMHD

4.75

-9.18

-4.43
29 RKKRIGMHD

4.45

-8.78

-4.33
30 FIHRIGMHD

4.92

-9.24

-4.32

 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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