Predicted ligand sequences (modelled structure)


ADAN-name: LSB3_1OOT-14.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 1.861 ΔGbinding -1.194
TOTAL
 0.667
Backbone Hb -1.275 Cis_bond 0.000
Sidechain Hb -1.275 Torsional clash 0.361
Van der Waals -3.501 Backbone clash 0.078
Electrostatics 0.349 Helix dipole 0.000
Solvation Polar 3.822 Water bridges -0.081
Solvation Hyd -5.080 Disulfide 0.000
VdW clashes 0.209 Electrost. Kon 0.444
Entropy sc 0.716 Part.cov.bonds 0.000
Entropy mc

4.115

 ΔGstability

16.256
       

Predicted ligand sequences for model [LSB3_1OOT-14.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_1OOT-14.PDB  

(data)
# Predicted Sequences Value Calculate
1 KPPRIRKMR 0.0
2 KPFRIRKMR 0.01
3 KPPRIRWMR 0.08
4 KPWRIRKMR 0.08
5 KHPRIRKMR 0.09
6 KHFRIRKMR 0.1
7 KPFRIRWMR 0.1
8 KPPRIRIMR 0.11
9 KPFRIRIMR 0.12
10 KPWRIRWMR 0.16
11 KHPRIRWMR 0.17
12 KHWRIRKMR 0.17
13 KPWRIRIMR 0.18
14 KHFRIRWMR 0.19
15 KHPRIRIMR 0.2
16 IPPRIRKMR 0.21
17 KHFRIRIMR 0.21
18 IPFRIRKMR 0.22
19 KDPRIRKMR 0.24
20 KDFRIRKMR 0.25
21 KHWRIRWMR 0.25
22 KHWRIRIMR 0.27
23 IPWRIRKMR 0.29
24 IPPRIRWMR 0.29
25 IHPRIRKMR 0.3
26 KDWRIRKMR 0.31
27 IHFRIRKMR 0.31
28 IPFRIRWMR 0.31
29 KPPRIRKIR 0.31
30 KPPRIWKMR 0.32
31 IPPRIRIMR 0.32
32 KDPRIRWMR 0.32
33 KPFRIWKMR 0.33
34 IPFRIRIMR 0.33
35 KPFRIRKIR 0.33
36 KDFRIRWMR 0.33
37 KDPRIRIMR 0.34
38 KDFRIRIMR 0.36
39 IPWRIRWMR 0.37
40 IHPRIRWMR 0.38
41 IHWRIRKMR 0.38
42 IPWRIRIMR 0.39
43 KPWRIRKIR 0.39
44 KPPRIRWIR 0.39
45 KPPRIWWMR 0.4
46 KHPRIRKIR 0.4
47 IHFRIRWMR 0.4
48 KDWRIRWMR 0.4
49 KPWRIWKMR 0.4
50 KPFRIRWIR 0.41
51 IHPRIRIMR 0.41
52 KHPRIWKMR 0.41
53 KHFRIRKIR 0.41
54 IHFRIRIMR 0.42
55 KDWRIRIMR 0.42
56 KPFRIWWMR 0.42
57 KPPRIRIIR 0.42
58 KHFRIWKMR 0.42
59 KPPRIWIMR 0.42
60 KPFRIRIIR 0.43
61 KPFRIWIMR 0.44
62 IDPRIRKMR 0.44
63 IDFRIRKMR 0.46
64 IHWRIRWMR 0.46
65 KPWRIRWIR 0.47
66 IHWRIRIMR 0.48
67 KPWRIWWMR 0.48
68 KHWRIRKIR 0.48
69 KHWRIWKMR 0.48
70 KHPRIRWIR 0.48
71 KHPRIWWMR 0.49
72 KPWRIRIIR 0.49
73 KPPRWRKMR 0.49
74 KPWRIWIMR 0.5
75 KHFRIRWIR 0.5
76 KPFRWRKMR 0.5
77 KHFRIWWMR 0.51
78 KHPRIRIIR 0.51
79 IDWRIRKMR 0.52
80 KHPRIWIMR 0.52
81 IPPRIRKIR 0.52
82 KHFRIRIIR 0.52
83 KHFRIWIMR 0.53
84 IDPRIRWMR 0.53
85 IPFRIRKIR 0.53
86 IPPRIWKMR 0.53
87 IDFRIRWMR 0.54
88 IPFRIWKMR 0.54
89 KDPRIWKMR 0.55
90 KDPRIRKIR 0.55
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 KPWRIRWMR

1.27

-12.82

-11.55
2 IPFRIRKMR

2.94

-13.59

-10.65
3 KPPRIRKMR

1.42

-11.44

-10.02
4 KPWRIRIMR

1.55

-11.31

-9.76
5 KPWRIRKMR

1.85

-10.74

-8.89
6 KHPRIRIMR

1.77

-10.63

-8.86
7 KHFRIRWMR

2.07

-10.65

-8.58
8 KHWRIRIMR

1.72

-10.21

-8.49
9 IHPRIRKMR

2.46

-10.71

-8.25
10 KPPRIRWMR

1.68

-9.93

-8.25
11 KPPRIRIMR

1.42

-9.61

-8.19
12 KHPRIRKMR

1.89

-9.76

-7.87
13 IHFRIRKMR

3.18

-10.97

-7.79
14 KPFRIRKMR

2.53

-10.19

-7.66
15 IPWRIRKMR

4.22

-11.59

-7.37
16 KHFRIRKMR

2.68

-9.86

-7.18
17 KDPRIRKMR

1.79

-8.91

-7.12
18 KPFRIRIMR

2.43

-9.52

-7.09
19 IPPRIRKMR

2.2

-9.2

-7.0
20 IPPRIRWMR

2.01

-8.65

-6.64
21 KDWRIRKMR

2.21

-8.71

-6.5
22 KPFRIRWMR

1.96

-8.32

-6.36
23 KHWRIRKMR

1.97

-7.88

-5.91
24 KPPRIRKIR

3.49

-9.38

-5.89
25 KDFRIRKMR

3.17

-9.0

-5.83
26 KHPRIRWMR

1.46

-7.2

-5.74
27 IPFRIRWMR

2.5

-7.41

-4.91
28 KHWRIRWMR

1.39

-5.97

-4.58
29 KPPRIWKMR

3.57

-7.54

-3.97
30 KHFRIRIMR

4.3

-7.77

-3.47

 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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