Predicted ligand sequences (modelled structure)


ADAN-name: YSC84_1OOT-12.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 0.154 ΔGbinding -1.876
TOTAL
 -1.722
Backbone Hb -0.637 Cis_bond 0.000
Sidechain Hb -0.638 Torsional clash 0.202
Van der Waals -1.422 Backbone clash 0.000
Electrostatics 0.070 Helix dipole 0.000
Solvation Polar 1.597 Water bridges -0.079
Solvation Hyd -2.092 Disulfide 0.000
VdW clashes 0.146 Electrost. Kon 0.056
Entropy sc 0.319 Part.cov.bonds 0.000
Entropy mc

0.601

 ΔGstability

17.944
       

Predicted ligand sequences for model [YSC84_1OOT-12.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_1OOT-12.PDB  

(data)
# Predicted Sequences Value Calculate
1 WRMRRRRK 0.0
2 WRMRRRRR 0.06
3 WRMRKRRK 0.07
4 WRMKRRRK 0.07
5 WRMRKRRR 0.13
6 WRMKRRRR 0.13
7 WRMKKRRK 0.14
8 YRMRRRRK 0.15
9 WRMRPRRK 0.16
10 WRMKKRRR 0.2
11 YRMKRRRK 0.21
12 FRMRRRRK 0.21
13 YRMRRRRR 0.21
14 YRMRKRRK 0.22
15 WRMRPRRR 0.22
16 WRMKPRRK 0.23
17 WRFRRRRK 0.26
18 FRMKRRRK 0.27
19 FRMRRRRR 0.27
20 YRMKRRRR 0.28
21 FRMRKRRK 0.28
22 YRMRKRRR 0.28
23 YRMKKRRK 0.29
24 WRMKPRRR 0.29
25 YRMRPRRK 0.31
26 WRFRRRRR 0.32
27 FRMKRRRR 0.33
28 WRFKRRRK 0.33
29 WRMHRRRK 0.33
30 WRFRKRRK 0.34
31 FRMRKRRR 0.34
32 FRMKKRRK 0.35
33 YRMKKRRR 0.35
34 YRMRPRRR 0.37
35 FRMRPRRK 0.37
36 WKMRRRRK 0.38
37 YRMKPRRK 0.38
38 WRFKRRRR 0.39
39 WRMHRRRR 0.39
40 WRMHKRRK 0.4
41 WRFKKRRK 0.4
42 WRFRKRRR 0.4
43 YRFRRRRK 0.41
44 FRMKKRRR 0.41
45 WRFRPRRK 0.42
46 FRMRPRRR 0.43
47 FRMKPRRK 0.43
48 WKMRRRRR 0.44
49 WRMRRRRP 0.44
50 YRMKPRRR 0.44
51 WKMRKRRK 0.45
52 WKMKRRRK 0.45
53 WRMHKRRR 0.46
54 WRFKKRRR 0.46
55 YRFRRRRR 0.47
56 YRMHRRRK 0.47
57 FRFRRRRK 0.47
58 YRFKRRRK 0.48
59 YRFRKRRK 0.48
60 WRFRPRRR 0.49
61 WRMHPRRK 0.49
62 WRFKPRRK 0.49
63 FRMKPRRR 0.5
64 WKMRKRRR 0.51
65 WKMKRRRR 0.51
66 WRMKRRRP 0.51
67 WRMRKRRP 0.51
68 WKMKKRRK 0.52
69 FRFRRRRR 0.53
70 YKMRRRRK 0.53
71 FRMHRRRK 0.53
72 FRFKRRRK 0.54
73 YRFKRRRR 0.54
74 YRMHRRRR 0.54
75 FRFRKRRK 0.54
76 YRFRKRRR 0.54
77 WKMRPRRK 0.54
78 YRMHKRRK 0.55
79 YRFKKRRK 0.55
80 WRMHPRRR 0.55
81 WRFKPRRR 0.55
82 YRFRPRRK 0.57
83 FKMRRRRK 0.58
84 WKMKKRRR 0.58
85 WRMKKRRP 0.58
86 WRFHRRRK 0.59
87 YKMKRRRK 0.59
88 YKMRRRRR 0.59
89 FRMHRRRR 0.59
90 YRMRRRRP 0.59
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 WRMKKRRR

1.31

-9.78

-8.47
2 WRMKPRRR

1.34

-9.73

-8.39
3 WRMKRRRK

1.33

-9.61

-8.28
4 WRMKPRRK

1.35

-9.62

-8.27
5 FRMKRRRK

1.81

-10.08

-8.27
6 WRMKRRRR

1.58

-9.82

-8.24
7 WRMKKRRK

1.28

-9.39

-8.11
8 WRMHRRRK

2.34

-10.27

-7.93
9 WRMRRRRR

2.24

-10.09

-7.85
10 FRMKRRRR

1.48

-9.27

-7.79
11 WRMRKRRK

2.05

-9.79

-7.74
12 YRMKRRRK

1.68

-9.38

-7.7
13 FRMRRRRR

2.48

-10.18

-7.7
14 WRMRPRRK

2.11

-9.75

-7.64
15 YRMKRRRR

1.56

-9.17

-7.61
16 YRMRRRRK

2.2

-9.71

-7.51
17 WRMRPRRR

2.27

-9.78

-7.51
18 WRMRKRRR

2.45

-9.9

-7.45
19 WRFKRRRK

2.35

-9.71

-7.36
20 YRMRPRRK

2.27

-9.58

-7.31
21 YRMRKRRR

2.21

-9.52

-7.31
22 FRMRRRRK

1.99

-9.29

-7.3
23 YRMRRRRR

2.56

-9.86

-7.3
24 YRMKKRRK

2.19

-9.29

-7.1
25 WRFRRRRR

2.48

-9.42

-6.94
26 FRMRKRRK

2.62

-9.48

-6.86
27 WRMRRRRK

2.56

-9.37

-6.81
28 YRMRKRRK

2.47

-9.22

-6.75
29 WRFRRRRK

2.36

-9.06

-6.7
30 WRFRKRRK

2.41

-8.82

-6.41

 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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