Predicted ligand sequences (modelled structure)


ADAN-name: HSE1_1GCQ-17.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
G
 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 2.443 ΔGbinding -2.033
TOTAL
 0.410
Backbone Hb -1.275 Cis_bond 0.000
Sidechain Hb -1.275 Torsional clash 0.466
Van der Waals -5.120 Backbone clash 0.023
Electrostatics 0.297 Helix dipole 0.000
Solvation Polar 5.724 Water bridges -0.168
Solvation Hyd -7.306 Disulfide 0.000
VdW clashes 2.407 Electrost. Kon 0.374
Entropy sc 0.809 Part.cov.bonds 0.000
Entropy mc

3.034

 ΔGstability

22.304
       

Predicted ligand sequences for model [HSE1_1GCQ-17.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).
 
  HSE1_1GCQ-17.PDB  

(data)
# Predicted Sequences Value Calculate
1 FPKMNGYRL 0.0
2 FPFMNGYRL 0.06
3 FPKMNGYRM 0.09
4 FPWMNGYRL 0.09
5 FPKMNGYRF 0.15
6 FPFMNGYRM 0.15
7 FPWMNGYRM 0.18
8 FPKMNGFRL 0.2
9 FPFMNGYRF 0.22
10 FPWMNGYRF 0.24
11 FPFMNGFRL 0.26
12 FPWMNGFRL 0.28
13 FPKMNGFRM 0.29
14 FPFMNGFRM 0.35
15 FPKMNGFRF 0.35
16 FPWMNGFRM 0.37
17 FPFMNGFRF 0.41
18 FPKMNGKRL 0.43
19 FPWMNGFRF 0.44
20 FPKMNGYSL 0.46
21 FPKRNGYRL 0.46
22 LPKMNGYRL 0.49
23 FPFMNGKRL 0.49
24 FPKMNGKRM 0.52
25 FPWMNGKRL 0.52
26 FPFMNGYSL 0.52
27 FPFRNGYRL 0.53
28 FPWMNGYSL 0.54
29 FPKMNGYSM 0.55
30 FPWRNGYRL 0.55
31 LPFMNGYRL 0.55
32 FPKRNGYRM 0.56
33 FPKMNGKRF 0.58
34 LPWMNGYRL 0.58
35 LPKMNGYRM 0.58
36 FPFMNGKRM 0.58
37 FPKMNGYSF 0.61
38 FPFMNGYSM 0.61
39 FPWMNGKRM 0.61
40 FPFRNGYRM 0.62
41 FPKRNGYRF 0.62
42 FPWMNGYSM 0.63
43 LPFMNGYRM 0.64
44 FPWRNGYRM 0.64
45 FPKMNGFSL 0.65
46 LPKMNGYRF 0.65
47 FPFMNGKRF 0.65
48 FPKRNGFRL 0.66
49 LPWMNGYRM 0.67
50 FPFMNGYSF 0.67
51 FPWMNGKRF 0.67
52 FPFRNGYRF 0.68
53 LPKMNGFRL 0.69
54 FPWMNGYSF 0.7
55 FPWRNGYRF 0.7
56 FPFMNGFSL 0.71
57 LPFMNGYRF 0.71
58 FPFRNGFRL 0.72
59 LPWMNGYRF 0.73
60 FPKMNGFSM 0.74
61 FPWMNGFSL 0.74
62 FPWRNGFRL 0.75
63 LPFMNGFRL 0.75
64 FPKRNGFRM 0.75
65 LPWMNGFRL 0.77
66 LPKMNGFRM 0.78
67 FPFMNGFSM 0.8
68 FPKMNGFSF 0.81
69 FPFRNGFRM 0.81
70 FPKRNGFRF 0.81
71 FPWMNGFSM 0.83
72 FPWRNGFRM 0.84
73 LPFMNGFRM 0.84
74 LPKMNGFRF 0.84
75 LPWMNGFRM 0.86
76 FPFMNGFSF 0.87
77 FPFRNGFRF 0.88
78 FPKMNGKSL 0.89
79 FPKRNGKRL 0.89
80 FPWMNGFSF 0.89
81 FPWRNGFRF 0.9
82 LPFMNGFRF 0.9
83 FPKRNGYSL 0.92
84 LPKMNGKRL 0.92
85 LPWMNGFRF 0.93
86 FPFMNGKSL 0.95
87 LPKMNGYSL 0.95
88 LPKRNGYRL 0.96
89 FPFRNGKRL 0.96
90 FPWMNGKSL 0.97
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 FPKMNGYRL

4.75

-15.29

-10.54
2 LPKMNGYRL

3.74

-13.99

-10.25
3 FPKMNGFRM

4.4

-14.39

-9.99
4 FPWRNGYRL

4.9

-14.77

-9.87
5 FPKMNGKRM

4.29

-14.06

-9.77
6 FPKMNGYSM

2.09

-11.62

-9.53
7 FPKMNGYRM

4.41

-13.92

-9.51
8 FPFMNGYRM

4.28

-13.63

-9.35
9 FPKRNGYRL

5.14

-14.46

-9.32
10 FPWMNGFRM

4.52

-13.78

-9.26
11 FPFMNGYRL

3.9

-13.1

-9.2
12 FPFMNGFRM

4.46

-13.58

-9.12
13 FPWMNGYRM

4.42

-13.5

-9.08
14 FPKMNGFRL

3.57

-12.61

-9.04
15 FPKMNGYRF

4.46

-13.37

-8.91
16 FPWMNGYRL

4.08

-12.89

-8.81
17 FPFRNGYRL

4.39

-12.87

-8.48
18 FPWMNGFRF

4.44

-12.71

-8.27
19 FPKMNGKRL

4.17

-12.42

-8.25
20 FPFMNGFRL

4.07

-12.3

-8.23
21 FPKMNGFRF

4.53

-12.76

-8.23
22 FPWMNGFRL

3.88

-11.98

-8.1
23 FPFMNGFRF

4.47

-12.54

-8.07
24 FPFMNGKRL

3.99

-11.9

-7.91
25 FPFMNGYRF

4.44

-12.31

-7.87
26 FPWMNGYRF

4.38

-12.13

-7.75
27 FPWMNGKRL

4.0

-11.74

-7.74
28 FPKMNGYSL

2.73

-9.69

-6.96
29 FPWMNGYSL

2.84

-9.72

-6.88
30 FPFMNGYSL

2.34

-8.82

-6.48

 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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