Predicted ligand sequences (modelled structure)


ADAN-name: PIN3_1CKA-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 5.082 ΔGbinding -1.884
TOTAL
 3.198
Backbone Hb -0.637 Cis_bond 0.000
Sidechain Hb -0.638 Torsional clash 1.252
Van der Waals -3.674 Backbone clash 0.021
Electrostatics 0.120 Helix dipole 0.000
Solvation Polar 3.438 Water bridges 0.000
Solvation Hyd -5.178 Disulfide 0.000
VdW clashes 0.837 Electrost. Kon 0.139
Entropy sc 0.383 Part.cov.bonds 0.000
Entropy mc

2.073

 ΔGstability

41.058
       

Predicted ligand sequences for model [PIN3_1CKA-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).
 
  PIN3_1CKA-8.PDB  

(data)
# Predicted Sequences Value Calculate
1 FFPYLPPF 0.0
2 HFPYLPPF 0.04
3 RFPYLPPF 0.05
4 FFPYLPRF 0.21
5 HFPYLPRF 0.25
6 RFPYLPRF 0.26
7 FFPYLPKF 0.27
8 HFPYLPKF 0.31
9 FFPPLPPF 0.32
10 FFPYIPPF 0.32
11 RFPYLPKF 0.32
12 FFWYLPPF 0.34
13 HFPPLPPF 0.36
14 HFPYIPPF 0.37
15 RFPPLPPF 0.37
16 HFWYLPPF 0.38
17 RFPYIPPF 0.38
18 RFWYLPPF 0.39
19 FFPYLPPM 0.46
20 HFPYLPPM 0.5
21 RFPYLPPM 0.51
22 FFPPLPRF 0.53
23 FFPYIPRF 0.53
24 FFWYLPRF 0.55
25 HFPPLPRF 0.57
26 HFPYIPRF 0.57
27 RFPPLPRF 0.58
28 RFPYIPRF 0.58
29 HFWYLPRF 0.59
30 FFPPLPKF 0.59
31 RFWYLPRF 0.6
32 FFPYIPKF 0.6
33 FFWYLPKF 0.61
34 HFPPLPKF 0.63
35 HFPYIPKF 0.64
36 RFPPLPKF 0.64
37 FFPPIPPF 0.64
38 FFWPLPPF 0.65
39 RFPYIPKF 0.65
40 HFWYLPKF 0.65
41 FFWYIPPF 0.66
42 RFWYLPKF 0.66
43 FFPYLPRM 0.67
44 HFPPIPPF 0.68
45 RFPPIPPF 0.69
46 HFWPLPPF 0.69
47 HFWYIPPF 0.7
48 RFWPLPPF 0.7
49 RFWYIPPF 0.71
50 HFPYLPRM 0.71
51 RFPYLPRM 0.72
52 FFPYLPKM 0.73
53 FFPPLPPM 0.77
54 HFPYLPKM 0.77
55 RFPYLPKM 0.78
56 FFPYIPPM 0.78
57 FFWYLPPM 0.79
58 HFPPLPPM 0.81
59 HFPYIPPM 0.82
60 RFPPLPPM 0.82
61 HFWYLPPM 0.83
62 RFPYIPPM 0.83
63 RFWYLPPM 0.84
64 FFPPIPRF 0.85
65 FFWPLPRF 0.86
66 FFWYIPRF 0.87
67 HFPPIPRF 0.89
68 HFWPLPRF 0.9
69 RFPPIPRF 0.9
70 HFWYIPRF 0.91
71 RFWPLPRF 0.91
72 FFPPIPKF 0.91
73 RFWYIPRF 0.92
74 FFWPLPKF 0.92
75 FFWYIPKF 0.93
76 HFPPIPKF 0.95
77 RFPPIPKF 0.96
78 HFWPLPKF 0.97
79 HFWYIPKF 0.97
80 RFWYIPKF 0.98
81 FFWPIPPF 0.98
82 RFWPLPKF 0.98
83 FFPPLPRM 0.98
84 FFPYIPRM 0.99
85 FFWYLPRM 1.0
86 HFPPLPRM 1.02
87 HFWPIPPF 1.02
88 RFWPIPPF 1.03
89 RFPPLPRM 1.03
90 HFPYIPRM 1.03
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 RFPPLPRF

5.16

-8.78

-3.62
2 FFPPLPPF

6.0

-9.6

-3.6
3 RFPPLPPF

5.56

-8.98

-3.42
4 HFPPLPPF

5.8

-9.14

-3.34
5 RFPYLPPF

5.35

-8.47

-3.12
6 FFPYLPKF

5.52

-8.45

-2.93
7 RFPYLPPM

5.18

-8.1

-2.92
8 HFPYIPRF

5.34

-8.15

-2.81
9 RFPYLPKF

5.81

-8.59

-2.78
10 HFPPLPRF

6.01

-8.75

-2.74
11 HFPYLPRF

6.02

-8.62

-2.6
12 HFPYIPPF

5.47

-7.91

-2.44
13 RFPYIPPF

5.21

-7.61

-2.4
14 HFPYLPPM

5.94

-8.15

-2.21
15 HFPYLPKF

6.4

-8.6

-2.2
16 HFPYLPPF

6.5

-8.64

-2.14
17 HFWYLPRF

5.63

-7.47

-1.84
18 RFPYLPRF

6.39

-8.12

-1.73
19 FFPYIPRF

5.82

-7.5

-1.68
20 FFPYLPPF

6.45

-8.1

-1.65
21 FFPPLPKF

6.12

-7.68

-1.56
22 RFPYIPRF

5.99

-7.31

-1.32
23 FFPYIPPF

6.35

-7.64

-1.29
24 RFWYLPPF

5.98

-7.06

-1.08
25 FFWYLPRF

6.57

-7.57

-1.0
26 FFPYLPRF

5.93

-6.86

-0.93
27 HFWYLPPF

5.9

-6.61

-0.71
28 FFWYLPPF

6.31

-6.86

-0.55
29 FFPPLPRF

5.67

-5.98

-0.31
30 FFPYLPPM

5.64

-5.85

-0.21

 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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