Predicted ligand sequences (modelled structure)


ADAN-name: BUD14_1CKA-17.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 8.182 ΔGbinding -1.804
TOTAL
 6.378
Backbone Hb -2.412 Cis_bond 0.000
Sidechain Hb -2.412 Torsional clash 0.573
Van der Waals -4.513 Backbone clash 0.024
Electrostatics 0.162 Helix dipole 0.000
Solvation Polar 5.646 Water bridges -0.023
Solvation Hyd -6.422 Disulfide 0.000
VdW clashes 1.969 Electrost. Kon 0.316
Entropy sc 0.818 Part.cov.bonds 0.000
Entropy mc

4.495

 ΔGstability

37.671
       

Predicted ligand sequences for model [BUD14_1CKA-17.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).
 
  BUD14_1CKA-17.PDB  

(data)
# Predicted Sequences Value Calculate
1 MRFMWGYWF 0.0
2 MRWMWGYWF 0.02
3 MRKMWGYWF 0.05
4 MRFMWGYNF 0.15
5 MRWMWGYNF 0.17
6 RRFMWGYWF 0.17
7 RRWMWGYWF 0.19
8 MRKMWGYNF 0.2
9 RRKMWGYWF 0.22
10 MRFMRGYWF 0.23
11 MRWMRGYWF 0.25
12 MRFMMGYWF 0.25
13 MRWMMGYWF 0.27
14 MRKMRGYWF 0.28
15 MRKMMGYWF 0.3
16 RRFMWGYNF 0.32
17 RRWMWGYNF 0.34
18 MRFMWGYWW 0.36
19 RRKMWGYNF 0.37
20 FRFMWGYWF 0.37
21 MRFMRGYNF 0.38
22 MRWMWGYWW 0.38
23 FRWMWGYWF 0.39
24 MRFMMGYNF 0.4
25 MRWMRGYNF 0.4
26 RRFMRGYWF 0.4
27 MRKMWGYWW 0.41
28 MRWMMGYNF 0.42
29 RRWMRGYWF 0.42
30 RRFMMGYWF 0.42
31 FRKMWGYWF 0.42
32 MRKMRGYNF 0.43
33 RRWMMGYWF 0.44
34 RRKMRGYWF 0.45
35 MRKMMGYNF 0.45
36 RRKMMGYWF 0.47
37 MRFMWGYNW 0.51
38 FRFMWGYNF 0.52
39 RRFMWGYWW 0.53
40 MRWMWGYNW 0.53
41 FRWMWGYNF 0.54
42 RRFMRGYNF 0.54
43 RRWMWGYWW 0.55
44 MRKMWGYNW 0.56
45 RRFMMGYNF 0.56
46 RRWMRGYNF 0.57
47 FRKMWGYNF 0.57
48 RRWMMGYNF 0.58
49 RRKMWGYWW 0.58
50 MRFMRGYWW 0.59
51 FRFMRGYWF 0.6
52 RRKMRGYNF 0.6
53 MRWMRGYWW 0.61
54 MRFMMGYWW 0.61
55 RRKMMGYNF 0.62
56 FRFMMGYWF 0.62
57 FRWMRGYWF 0.62
58 MRWMMGYWW 0.63
59 FRWMMGYWF 0.64
60 MRKMRGYWW 0.64
61 FRKMRGYWF 0.65
62 MRKMMGYWW 0.66
63 FRKMMGYWF 0.67
64 RRFMWGYNW 0.68
65 RRWMWGYNW 0.7
66 RRKMWGYNW 0.73
67 FRFMWGYWW 0.73
68 MRFMRGYNW 0.74
69 FRFMRGYNF 0.75
70 FRWMWGYWW 0.75
71 MRFMMGYNW 0.76
72 MRWMRGYNW 0.76
73 RRFMRGYWW 0.76
74 FRFMMGYNF 0.77
75 FRWMRGYNF 0.77
76 MRWMMGYNW 0.78
77 RRWMRGYWW 0.78
78 RRFMMGYWW 0.78
79 FRKMWGYWW 0.78
80 FRWMMGYNF 0.79
81 MRKMRGYNW 0.79
82 FRKMRGYNF 0.8
83 RRWMMGYWW 0.8
84 RRKMRGYWW 0.81
85 MRKMMGYNW 0.81
86 FRKMMGYNF 0.82
87 RRKMMGYWW 0.83
88 FRFMWGYNW 0.88
89 FRWMWGYNW 0.9
90 RRFMRGYNW 0.91
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 MRKMRGYWF

3.07

-12.82

-9.75
2 MRFMRGYNF

3.02

-12.18

-9.16
3 MRWMRGYNF

3.47

-12.51

-9.04
4 MRWMRGYWF

3.03

-11.77

-8.74
5 MRFMMGYNF

3.05

-11.65

-8.6
6 MRFMRGYWF

3.01

-11.61

-8.6
7 MRKMMGYWF

3.69

-12.05

-8.36
8 MRWMMGYNF

3.85

-12.13

-8.28
9 RRWMRGYWF

3.08

-11.34

-8.26
10 MRKMWGYWF

3.27

-11.36

-8.09
11 MRWMWGYNF

2.88

-10.93

-8.05
12 RRFMRGYWF

4.03

-11.83

-7.8
13 MRFMMGYWF

3.0

-10.78

-7.78
14 MRFMWGYWF

2.99

-10.7

-7.71
15 MRKMWGYNF

2.72

-10.38

-7.66
16 MRFMWGYNF

2.97

-10.6

-7.63
17 FRWMWGYWF

2.74

-10.05

-7.31
18 MRWMMGYWF

3.9

-11.19

-7.29
19 MRWMWGYWF

2.76

-9.99

-7.23
20 RRKMWGYWF

2.83

-10.0

-7.17
21 RRFMMGYWF

2.94

-10.05

-7.11
22 RRFMWGYNF

2.9

-9.99

-7.09
23 MRKMWGYWW

2.67

-9.69

-7.02
24 RRWMWGYWF

2.94

-9.94

-7.0
25 FRFMWGYWF

3.4

-10.33

-6.93
26 RRFMWGYWF

2.89

-9.55

-6.66
27 MRWMWGYWW

4.29

-10.59

-6.3
28 RRKMWGYNF

2.99

-9.03

-6.04
29 MRFMWGYWW

4.05

-8.84

-4.79
30 RRWMWGYNF

2.95

-7.27

-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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