Predicted ligand sequences (modelled structure)


ADAN-name: SHO1_2VKN-8.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 0.452 ΔGbinding -2.719
TOTAL
 -2.267
Backbone Hb -0.637 Cis_bond 0.000
Sidechain Hb -0.637 Torsional clash 0.765
Van der Waals -3.744 Backbone clash 0.012
Electrostatics 0.074 Helix dipole 0.000
Solvation Polar 3.763 Water bridges -0.015
Solvation Hyd -4.956 Disulfide 0.000
VdW clashes 0.395 Electrost. Kon 0.091
Entropy sc 0.249 Part.cov.bonds 0.000
Entropy mc

1.935

 ΔGstability

6.796
       

Predicted ligand sequences for model [SHO1_2VKN-8.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).
 
  SHO1_2VKN-8.PDB  

(data)
# Predicted Sequences Value Calculate
1 HWPFRPEM 0.0
2 HWPFRIEM 0.06
3 FWPFRPEM 0.07
4 KWPFRPEM 0.07
5 HWPFRVEM 0.1
6 HWPYRPEM 0.12
7 KWPFRIEM 0.13
8 FWPFRIEM 0.13
9 HWPFRPPM 0.14
10 HWPPRPEM 0.14
11 HWPFRPEF 0.14
12 FWPFRVEM 0.16
13 HWRFRPEM 0.16
14 HWIFRPEM 0.17
15 KWPFRVEM 0.17
16 HWPYRIEM 0.18
17 FWPYRPEM 0.19
18 KWPYRPEM 0.19
19 FWPPRPEM 0.2
20 HWPFRIEF 0.2
21 HWPPRIEM 0.2
22 HWPFRIPM 0.2
23 KWPFRPPM 0.21
24 FWPFRPPM 0.21
25 FWPFRPEF 0.21
26 KWPFRPEF 0.21
27 KWPPRPEM 0.21
28 HWPYRVEM 0.22
29 HWRFRIEM 0.22
30 HWPPRVEM 0.23
31 HWIFRIEM 0.23
32 FWRFRPEM 0.23
33 KWRFRPEM 0.23
34 HWPFRVPM 0.24
35 KWIFRPEM 0.24
36 FWIFRPEM 0.24
37 HWPFRVEF 0.24
38 KWPYRIEM 0.25
39 FWPYRIEM 0.25
40 HWPYRPEF 0.26
41 HWPYRPPM 0.26
42 HWRFRVEM 0.26
43 HWIFRVEM 0.27
44 KWPFRIEF 0.27
45 KWPPRIEM 0.27
46 FWPFRIEF 0.27
47 KWPFRIPM 0.27
48 FWPFRIPM 0.27
49 FWPPRIEM 0.27
50 FWPYRVEM 0.28
51 HWPFRPPF 0.28
52 HWPPRPEF 0.28
53 HWRYRPEM 0.28
54 HWPPRPPM 0.28
55 HWIYRPEM 0.29
56 KWRFRIEM 0.29
57 KWPYRVEM 0.29
58 FWRFRIEM 0.29
59 FWPFRVEF 0.3
60 HWRPRPEM 0.3
61 KWPPRVEM 0.3
62 FWPFRVPM 0.3
63 FWPPRVEM 0.3
64 HWRFRPPM 0.3
65 HWPFRPFM 0.3
66 HWRFRPEF 0.3
67 KWIFRIEM 0.3
68 FWIFRIEM 0.3
69 HWIFRPEF 0.31
70 HWIFRPPM 0.31
71 KWPFRVEF 0.31
72 KWPFRVPM 0.31
73 HWIPRPEM 0.31
74 HWPYRIEF 0.32
75 HWPYRIPM 0.32
76 FWRFRVEM 0.32
77 KWRFRVEM 0.33
78 FWPYRPEF 0.33
79 FWPYRPPM 0.33
80 KWPYRPPM 0.33
81 FWIFRVEM 0.33
82 KWPYRPEF 0.33
83 FWPPRPPM 0.34
84 KWIFRVEM 0.34
85 HWRYRIEM 0.34
86 FWPPRPEF 0.34
87 HWPFRIPF 0.34
88 HWPPRIEF 0.34
89 HWPPRIPM 0.34
90 KWRYRPEM 0.35
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 KWPYRPEM

1.59

-10.03

-8.44
2 KWPPRPEM

1.69

-9.71

-8.02
3 KWPFRIEM

2.83

-10.72

-7.89
4 FWPPRPEM

1.53

-9.25

-7.72
5 FWPFRPEM

2.09

-9.79

-7.7
6 KWPFRPPM

2.58

-10.28

-7.7
7 HWPFRPEF

1.79

-9.37

-7.58
8 HWPPRPEM

1.69

-9.22

-7.53
9 FWPYRPEM

2.19

-9.7

-7.51
10 HWPFRPPM

1.58

-8.91

-7.33
11 KWPFRPEF

2.69

-9.98

-7.29
12 FWPFRPEF

1.93

-9.16

-7.23
13 HWPFRPEM

1.76

-8.95

-7.19
14 HWPYRPEM

1.95

-9.11

-7.16
15 FWPFRVEM

1.87

-9.02

-7.15
16 HWPYRVEM

1.63

-8.76

-7.13
17 FWPFRPPM

2.03

-9.12

-7.09
18 HWPFRVEM

2.99

-9.96

-6.97
19 KWPFRVEM

2.24

-9.16

-6.92
20 HWPYRIEM

2.69

-9.37

-6.68
21 HWPPRVEM

2.15

-8.7

-6.55
22 KWPFRPEM

3.42

-9.85

-6.43
23 HWPFRIPM

1.72

-8.14

-6.42
24 HWPFRIEF

1.92

-8.32

-6.4
25 FWPFRIEM

1.92

-8.24

-6.32
26 HWPFRIEM

2.34

-8.49

-6.15
27 HWPPRIEM

2.49

-8.35

-5.86
28 HWRFRPEM

2.26

-7.94

-5.68
29 HWIFRPEM

3.61

-8.52

-4.91
30 HWRFRIEM

2.73

-7.57

-4.84

 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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