Predicted ligand sequences (modelled structure)


ADAN-name: YSC84_1CSK-16.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
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 4.895 ΔGbinding 4.747
TOTAL
 9.642
Backbone Hb 0.000 Cis_bond 0.000
Sidechain Hb 0.000 Torsional clash 0.412
Van der Waals -5.357 Backbone clash 0.394
Electrostatics 0.330 Helix dipole 0.000
Solvation Polar 7.272 Water bridges -0.108
Solvation Hyd -7.231 Disulfide 0.000
VdW clashes 1.681 Electrost. Kon 0.302
Entropy sc 0.760 Part.cov.bonds 0.000
Entropy mc

6.687

 ΔGstability

37.679
       

Predicted ligand sequences for model [YSC84_1CSK-16.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).
 
  YSC84_1CSK-16.PDB  

(data)
# Predicted Sequences Value Calculate
1 YFKIKSIHF 0.0
2 YPKIKSIHF 0.01
3 YFPIKSIHF 0.13
4 YPPIKSIHF 0.13
5 YPKIRSIHF 0.14
6 YFKIRSIHF 0.14
7 YFFIKSIHF 0.17
8 YPFIKSIHF 0.17
9 YFKLKSIHF 0.18
10 YPKLKSIHF 0.19
11 FFKIKSIHF 0.24
12 FPKIKSIHF 0.25
13 YRKIKSIHF 0.25
14 YFPIRSIHF 0.26
15 YPPIRSIHF 0.27
16 YPKRKSIHF 0.28
17 YFKRKSIHF 0.28
18 YFKIKGIHF 0.29
19 YPKIKGIHF 0.29
20 YFFIRSIHF 0.3
21 YFPLKSIHF 0.31
22 YPFIRSIHF 0.31
23 YFKLRSIHF 0.32
24 YPPLKSIHF 0.32
25 YPKLRSIHF 0.33
26 YFFLKSIHF 0.35
27 YPFLKSIHF 0.36
28 FFPIKSIHF 0.37
29 FPPIKSIHF 0.38
30 FFKIRSIHF 0.38
31 YRPIKSIHF 0.38
32 FPKIRSIHF 0.39
33 YRKIRSIHF 0.39
34 YFPRKSIHF 0.4
35 YPPRKSIHF 0.41
36 FFFIKSIHF 0.41
37 YFKRRSIHF 0.41
38 YFPIKGIHF 0.41
39 FPFIKSIHF 0.42
40 YPPIKGIHF 0.42
41 YFKIRGIHF 0.42
42 YRFIKSIHF 0.42
43 YPKRRSIHF 0.42
44 FPKLKSIHF 0.43
45 YPKIRGIHF 0.43
46 FFKLKSIHF 0.43
47 YFFRKSIHF 0.44
48 YRKLKSIHF 0.44
49 YPPLRSIHF 0.45
50 YPFRKSIHF 0.45
51 YFPLRSIHF 0.45
52 YFFIKGIHF 0.45
53 YPFIKGIHF 0.46
54 YFKLKGIHF 0.47
55 YPKLKGIHF 0.48
56 YPFLRSIHF 0.49
57 YFFLRSIHF 0.49
58 FRKIKSIHF 0.49
59 FFPIRSIHF 0.51
60 FPPIRSIHF 0.51
61 FFKRKSIHF 0.52
62 YRPIRSIHF 0.52
63 FPKRKSIHF 0.53
64 YRKRKSIHF 0.53
65 FFKIKGIHF 0.53
66 YFPRRSIHF 0.54
67 YRKIKGIHF 0.54
68 FPKIKGIHF 0.54
69 YPPRRSIHF 0.55
70 FFPLKSIHF 0.55
71 FPFIRSIHF 0.55
72 YFPIRGIHF 0.55
73 FFFIRSIHF 0.55
74 YRFIRSIHF 0.56
75 YPPIRGIHF 0.56
76 FFKLRSIHF 0.56
77 YFKRKGIHF 0.56
78 YRPLKSIHF 0.56
79 FPPLKSIHF 0.56
80 YPKRKGIHF 0.57
81 YRKLRSIHF 0.57
82 FPKLRSIHF 0.57
83 YFFRRSIHF 0.58
84 YPFRRSIHF 0.59
85 FFFLKSIHF 0.59
86 YFFIRGIHF 0.59
87 YRFLKSIHF 0.6
88 YPFIRGIHF 0.6
89 FPFLKSIHF 0.6
90 YPPLKGIHF 0.6
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 YPKIKGIHF

2.97

-4.91

-1.94
2 YFFLKSIHF

5.57

-7.45

-1.88
3 YPFLKSIHF

5.38

-6.88

-1.5
4 YPKLRSIHF

5.92

-7.36

-1.44
5 YPPLKSIHF

5.69

-6.5

-0.81
6 YFKLKSIHF

5.38

-5.67

-0.29
7 YPPIRSIHF

5.55

-5.77

-0.22
8 YFKIKGIHF

3.38

-3.34

0.04
9 YPPIKSIHF

5.34

-5.26

0.08
10 YRKIKSIHF

5.15

-5.01

0.14
11 YPFIKSIHF

5.36

-5.11

0.25
12 YPKIRSIHF

5.47

-5.19

0.28
13 YFPIRSIHF

5.32

-4.98

0.34
14 YFPLKSIHF

5.65

-5.26

0.39
15 YPKIKSIHF

5.3

-4.78

0.52
16 YPFIRSIHF

5.26

-4.69

0.57
17 YPKLKSIHF

6.6

-5.98

0.62
18 FPKIKSIHF

5.69

-4.99

0.7
19 FFKIKSIHF

6.54

-5.63

0.91
20 FPPIKSIHF

5.98

-5.07

0.91
21 YPKRKSIHF

5.46

-4.46

1.0
22 YFPIKSIHF

5.62

-4.61

1.01
23 FFKIRSIHF

5.56

-4.49

1.07
24 FFPIKSIHF

5.59

-4.52

1.07
25 YFFIKSIHF

5.65

-4.13

1.52
26 YFFIRSIHF

5.28

-3.65

1.63
27 YFKLRSIHF

5.85

-3.99

1.86
28 YFKRKSIHF

5.62

-3.53

2.09
29 YFKIRSIHF

5.68

-3.56

2.12
30 YFKIKSIHF

5.82

-3.35

2.47

 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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