Predicted ligand sequences (modelled structure)


ADAN-name: LSB3_CKB-OOT-5.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 10
poly-Ala
A
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 1.525 ΔGbinding 3.086
TOTAL
 4.611
Backbone Hb -0.637 Cis_bond 0.000
Sidechain Hb -0.638 Torsional clash 1.443
Van der Waals -5.121 Backbone clash 0.099
Electrostatics -0.166 Helix dipole 0.000
Solvation Polar 4.892 Water bridges -0.023
Solvation Hyd -7.692 Disulfide 0.000
VdW clashes 7.873 Electrost. Kon -0.254
Entropy sc 0.774 Part.cov.bonds 0.000
Entropy mc

2.636

 ΔGstability

21.850
       

Predicted ligand sequences for model [LSB3_CKB-OOT-5.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).
 
  LSB3_CKB-OOT-5.PDB  

(data)
# Predicted Sequences Value Calculate
1 MMYHPPRPHW 0.0
2 MMYHPPREHW 0.05
3 MMYFPPRPHW 0.07
4 MMYHPPRDHW 0.07
5 MMYHPPKPHW 0.07
6 MMYFPPREHW 0.12
7 MMYHPPKEHW 0.12
8 MMYFPPRDHW 0.14
9 MMYFPPKPHW 0.14
10 MMYHPPKDHW 0.15
11 MMYFPPKEHW 0.19
12 MKYHPPRPHW 0.2
13 MMYHPPRPHF 0.21
14 MMYFPPKDHW 0.21
15 MMYHHPRPHW 0.22
16 KMYHPPRPHW 0.23
17 MMYHPPPPHW 0.25
18 MMYHRPRPHW 0.25
19 MKYHPPREHW 0.25
20 MKYFPPRPHW 0.27
21 MKYHPPRDHW 0.27
22 MMYHPPREHF 0.27
23 MMYHHPREHW 0.27
24 MKYHPPKPHW 0.27
25 MMYFPPRPHF 0.28
26 KMYHPPREHW 0.28
27 KMYFPPRPHW 0.29
28 MMYFHPRPHW 0.29
29 MMYHHPKPHW 0.29
30 MMYHPPRDHF 0.29
31 MMYHHPRDHW 0.29
32 MMYHPPKPHF 0.29
33 KMYHPPKPHW 0.3
34 MMYHPPPEHW 0.3
35 MMYHRPREHW 0.3
36 KMYHPPRDHW 0.3
37 MMYFRPRPHW 0.32
38 MMYFPPPPHW 0.32
39 MKYHPPKEHW 0.32
40 MMYHRPRDHW 0.32
41 MMYHRPKPHW 0.32
42 MKYFPPREHW 0.32
43 MMYHPPPDHW 0.32
44 MMYFPPREHF 0.33
45 KMYFPPREHW 0.34
46 MKYFPPKPHW 0.34
47 MMYFHPREHW 0.34
48 MKYFPPRDHW 0.34
49 MMYHPPKEHF 0.34
50 MMYHHPKEHW 0.34
51 MMYFPPRDHF 0.35
52 MKYHPPKDHW 0.35
53 KMYHPPKEHW 0.35
54 MMYFPPKPHF 0.36
55 MMYFHPKPHW 0.36
56 MMYHPPKDHF 0.36
57 MMYFHPRDHW 0.36
58 MMYHHPKDHW 0.36
59 KMYFPPKPHW 0.37
60 KMYFPPRDHW 0.37
61 KMYHPPKDHW 0.37
62 MMYFRPREHW 0.37
63 MMYFPPPEHW 0.37
64 MMYHRPKEHW 0.38
65 MMYFRPKPHW 0.39
66 MMYFRPRDHW 0.39
67 MMYFPPPDHW 0.39
68 MKYFPPKEHW 0.39
69 MMYHRPKDHW 0.4
70 MKYFPPKDHW 0.41
71 MMYFPPKEHF 0.41
72 MKYHPPRPHF 0.41
73 MMYFHPKEHW 0.41
74 KMYFPPKEHW 0.42
75 KKYHPPRPHW 0.42
76 MKYHHPRPHW 0.42
77 MMYFPPKDHF 0.43
78 MMYFHPKDHW 0.43
79 MMYHHPRPHF 0.43
80 KMYHHPRPHW 0.44
81 KMYFPPKDHW 0.44
82 MMYFRPKEHW 0.44
83 KMYHPPRPHF 0.44
84 MKYHPPPPHW 0.45
85 MKYHRPRPHW 0.45
86 MMYHPPPPHF 0.46
87 MMYFRPKDHW 0.46
88 MMYHRPRPHF 0.46
89 MKYHPPREHF 0.46
90 KMYHPPPPHW 0.47
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 MMYFPPRPHF

2.19

-10.34

-8.15
2 MMYFPPKDHW

2.17

-9.1

-6.93
3 MMYHPPPPHW

2.0

-8.62

-6.62
4 MMYFPPKPHW

2.45

-8.77

-6.32
5 KMYFPPRPHW

2.32

-8.61

-6.29
6 MMYFPPRPHW

2.72

-8.96

-6.24
7 MMYHPPREHF

3.2

-9.4

-6.2
8 MMYFHPRPHW

3.03

-9.14

-6.11
9 MMYFPPREHW

2.52

-8.56

-6.04
10 MMYHPPKDHW

2.91

-8.78

-5.87
11 MMYHHPKPHW

2.92

-8.66

-5.74
12 MMYHHPRPHW

2.94

-8.67

-5.73
13 MMYFPPKEHW

2.52

-8.23

-5.71
14 MMYFPPRDHW

2.49

-8.18

-5.69
15 MMYHPPKEHW

3.07

-8.69

-5.62
16 MMYHPPREHW

2.99

-8.59

-5.6
17 MMYHPPKPHW

2.85

-8.44

-5.59
18 MMYHPPRDHF

3.28

-8.75

-5.47
19 MMYHPPRDHW

3.11

-8.58

-5.47
20 MMYHRPRPHW

3.1

-8.49

-5.39
21 KMYHPPREHW

3.23

-8.54

-5.31
22 MMYHHPREHW

3.19

-8.38

-5.19
23 MMYHPPRPHF

3.22

-8.38

-5.16
24 MMYHPPRPHW

2.55

-7.6

-5.05
25 KMYHPPRPHW

2.75

-7.65

-4.9
26 MKYHPPRDHW

2.67

-6.58

-3.91
27 MKYHPPREHW

4.38

-7.37

-2.99
28 MKYHPPRPHW

3.51

-4.93

-1.42
29 MKYHPPKPHW

5.02

-5.98

-0.96
30 MKYFPPRPHW

4.38

-5.29

-0.91

 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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