Predicted ligand sequences (modelled structure)


ADAN-name: BOI2_1YCS-10.PDB (view again the scoring matrix)

Starting poly-Ala ligand sequence and binding properties                 (Help)

position 1 2 3 4 5 6 7 8
poly-Ala
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 4.481 ΔGbinding 2.388
TOTAL
 6.869
Backbone Hb 0.000 Cis_bond 0.000
Sidechain Hb 0.000 Torsional clash 0.997
Van der Waals -4.664 Backbone clash 0.214
Electrostatics -0.510 Helix dipole 0.000
Solvation Polar 5.411 Water bridges -0.003
Solvation Hyd -7.104 Disulfide 0.000
VdW clashes 5.622 Electrost. Kon -0.449
Entropy sc 1.001 Part.cov.bonds 0.000
Entropy mc

2.087

 ΔGstability

63.185
       

Predicted ligand sequences for model [BOI2_1YCS-10.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).
 
  BOI2_1YCS-10.PDB  

(data)
# Predicted Sequences Value Calculate
1 RKEPGPRT 0.0
2 RKEPGRRT 0.07
3 RKRPGPRT 0.13
4 RKKPGPRT 0.14
5 RKWPGPRT 0.15
6 RKEPGKRT 0.17
7 RKFPGPRT 0.18
8 RKRPGRRT 0.2
9 RKKPGRRT 0.21
10 RKWPGRRT 0.21
11 RKFPGRRT 0.25
12 RKEPGSRT 0.26
13 RKRPGKRT 0.3
14 RKKPGKRT 0.31
15 RKWPGKRT 0.32
16 RKEPGART 0.33
17 RKFPGKRT 0.35
18 RPEPGPRT 0.35
19 RKEGGPRT 0.4
20 RKRPGSRT 0.4
21 RKKPGSRT 0.41
22 RKWPGSRT 0.41
23 RPEPGRRT 0.42
24 RKFPGSRT 0.45
25 RKRPGART 0.46
26 RKEGGRRT 0.46
27 RKKPGART 0.47
28 RKWPGART 0.48
29 RPRPGPRT 0.48
30 RPKPGPRT 0.49
31 RPWPGPRT 0.5
32 RKFPGART 0.51
33 RPEPGKRT 0.52
34 RKRGGPRT 0.53
35 RPFPGPRT 0.53
36 RKWGGPRT 0.54
37 RKKGGPRT 0.54
38 RPRPGRRT 0.55
39 RPKPGRRT 0.56
40 RKEGGKRT 0.57
41 RPWPGRRT 0.57
42 RKFGGPRT 0.58
43 RKRGGRRT 0.59
44 RKKGGRRT 0.6
45 RPFPGRRT 0.6
46 RKWGGRRT 0.61
47 RPEPGSRT 0.61
48 RPRPGKRT 0.65
49 RKFGGRRT 0.65
50 RKEGGSRT 0.66
51 RPKPGKRT 0.66
52 RPWPGKRT 0.67
53 RPEPGART 0.68
54 RPFPGKRT 0.7
55 RKRGGKRT 0.7
56 RKKGGKRT 0.71
57 RKWGGKRT 0.71
58 RKEGGART 0.73
59 RKFGGKRT 0.75
60 RPEGGPRT 0.75
61 RPRPGSRT 0.75
62 RPWPGSRT 0.76
63 RPKPGSRT 0.76
64 RKRGGSRT 0.79
65 RKKGGSRT 0.8
66 RPFPGSRT 0.8
67 RPEGGRRT 0.81
68 RKWGGSRT 0.81
69 RPRPGART 0.81
70 RPKPGART 0.82
71 RPWPGART 0.83
72 RKFGGSRT 0.84
73 RPFPGART 0.86
74 RKRGGART 0.86
75 RKWGGART 0.87
76 RKKGGART 0.87
77 RPRGGPRT 0.88
78 RPKGGPRT 0.89
79 RPWGGPRT 0.89
80 RKFGGART 0.91
81 RPEGGKRT 0.92
82 RPFGGPRT 0.93
83 RPRGGRRT 0.95
84 RPKGGRRT 0.96
85 RPWGGRRT 0.96
86 RPFGGRRT 1.0
87 RPEGGSRT 1.01
88 RPRGGKRT 1.05
89 RPKGGKRT 1.06
90 RPWGGKRT 1.06
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 RPEPGPRT

5.35

-6.4

-1.05
2 RPRPGPRT

4.27

-4.76

-0.49
3 RKFPGPRT

5.15

-5.59

-0.44
4 RKFPGSRT

4.23

-4.64

-0.41
5 RPKPGPRT

4.77

-5.16

-0.39
6 RKEGGRRT

5.43

-5.8

-0.37
7 RKFPGRRT

4.05

-4.29

-0.24
8 RKRPGPRT

5.71

-5.76

-0.05
9 RKWPGRRT

4.57

-4.53

0.04
10 RKKPGRRT

5.25

-5.2

0.05
11 RKEPGSRT

5.36

-5.25

0.11
12 RKEPGPRT

3.92

-3.66

0.26
13 RKWPGART

5.02

-4.74

0.28
14 RKWPGSRT

4.14

-3.83

0.31
15 RKFPGKRT

3.84

-3.49

0.35
16 RKWPGPRT

4.5

-4.11

0.39
17 RKEGGPRT

4.2

-3.74

0.46
18 RKRPGRRT

5.3

-4.71

0.59
19 RKKPGKRT

4.69

-3.92

0.77
20 RKWPGKRT

4.61

-3.8

0.81
21 RKKPGPRT

5.18

-4.26

0.92
22 RKEPGKRT

5.4

-4.48

0.92
23 RKKPGSRT

4.34

-3.25

1.09
24 RKEPGART

3.95

-2.79

1.16
25 RKKPGART

6.16

-4.99

1.17
26 RKEPGRRT

5.34

-4.02

1.32
27 RPEPGRRT

5.49

-3.95

1.54
28 RKRPGKRT

5.2

-3.62

1.58
29 RKRPGART

5.07

-3.45

1.62
30 RKRPGSRT

5.53

-3.6

1.93

 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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