Predicted ligand sequences


ADAN-name: 2CE82.PDB (view again the scoring matrix)

PDB name: [2CE8.PDB]

Wild-type ligand sequence and binding properties                 (Help)

WT M F S I D N I L A
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 2.483 ΔGbinding -17.984
TOTAL
 -15.501
Backbone Hb -3.850 Cis_bond 0.000
Sidechain Hb -7.137 Torsional clash 0.304
Van der Waals -8.132 Backbone clash 0.165
Electrostatics -2.902 Helix dipole -0.029
Solvation Polar 9.646 Water bridges -0.268
Solvation Hyd -12.732 Disulfide 0.000
VdW clashes 0.447 Electrost. Kon -1.245
Entropy sc 6.430 Part.cov.bonds 0.000
Entropy mc

1.484

 ΔGstability

-0.820
       

Predicted ligand sequences for template [2CE82.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).
 
  2CE82.PDB  

(data)
# Predicted Sequences Value Calculate
1 HRRIRQWFS 0.0
2 HRRIRQWMS 0.0
3 HRRIRQWFT 0.03
4 HRRIRQWMT 0.03
5 HRRIRQWLS 0.04
6 HRRIRQWFN 0.04
7 HRRIRQWMN 0.04
8 HRRIRQWLT 0.07
9 HRRIRQWLN 0.08
10 HRRIRQWHS 0.15
11 HRRIRQWFy 0.17
12 HRRIRQWMy 0.17
13 HRRIRQWHT 0.18
14 RRRIRQWFS 0.18
15 RRRIRQWMS 0.19
16 HRRIRQWHN 0.19
17 HRRIRQWLy 0.21
18 RRRIRQWMT 0.21
19 RRRIRQWFT 0.21
20 RRRIRQWFN 0.22
21 RRRIRQWMN 0.22
22 RRRIRQWLS 0.23
23 RRRIRQWLT 0.25
24 HRRMRQWMS 0.26
25 HRRMRQWFS 0.26
26 RRRIRQWLN 0.26
27 NRRIRQWMS 0.27
28 NRRIRQWFS 0.27
29 HRRMRQWFT 0.28
30 HRRMRQWMT 0.29
31 HRRMRQWFN 0.29
32 NRRIRQWMT 0.29
33 NRRIRQWFT 0.29
34 HRRMRQWMN 0.3
35 NRRIRQWMN 0.3
36 HRRMRQWLS 0.3
37 NRRIRQWFN 0.3
38 NRRIRQWLS 0.31
39 HRRIRQWHy 0.32
40 HRRMRQWLT 0.33
41 HRRMRQWLN 0.34
42 RRRIRQWHS 0.34
43 NRRIRQWLT 0.34
44 NRRIRQWLN 0.35
45 RRRIRQWFy 0.35
46 RRRIRQWMy 0.35
47 RRRIRQWHT 0.36
48 RRRIRQWHN 0.37
49 RRRIRQWLy 0.39
50 HRRMRQWHS 0.41
51 NRRIRQWHS 0.42
52 HRRMRQWFy 0.42
53 HRRMRQWMy 0.43
54 NRRIRQWFy 0.43
55 HRRLRQWMS 0.44
56 HRRMRQWHT 0.44
57 RRRMRQWMS 0.44
58 RRRMRQWFS 0.44
59 NRRIRQWMy 0.44
60 HRRLRQWFS 0.44
61 HRRMRQWHN 0.45
62 NRRIRQWHT 0.45
63 NRRIRQWHN 0.46
64 HRRLRQWMT 0.47
65 RRRMRQWMT 0.47
66 RRRMRQWFT 0.47
67 HRRMRQWLy 0.47
68 HRRLRQWFT 0.47
69 HRRLRQWMN 0.48
70 RRRMRQWLS 0.48
71 HRRLRQWLS 0.48
72 RRRMRQWMN 0.48
73 RRRMRQWFN 0.48
74 NRRIRQWLy 0.48
75 HRRLRQWFN 0.48
76 RRRIRQWHy 0.5
77 RRRMRQWLT 0.51
78 HRRLRQWLT 0.51
79 RRRMRQWLN 0.52
80 HRRLRQWLN 0.52
81 NRRMRQWMS 0.53
82 NRRMRQWFS 0.53
83 NRRMRQWMT 0.55
84 NRRMRQWFT 0.55
85 NRRMRQWMN 0.56
86 NRRMRQWFN 0.56
87 NRRMRQWLS 0.57
88 HRRMRQWHy 0.58
89 NRRIRQWHy 0.59
90 NRRMRQWLT 0.59
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 HRRIRQWHN

2.67

-23.41

-20.74
2 HRRIRQWMy

3.17

-23.09

-19.92
3 HRRIRQWMN

3.16

-22.55

-19.39
4 RRRIRQWMN

2.8

-21.8

-19.0
5 RRRIRQWMT

2.77

-21.64

-18.87
6 NRRIRQWMS

2.94

-21.76

-18.82
7 HRRIRQWFN

2.75

-21.33

-18.58
8 HRRIRQWLy

3.07

-21.64

-18.57
9 RRRIRQWMS

2.69

-21.16

-18.47
10 RRRIRQWFS

2.82

-21.27

-18.45
11 HRRMRQWMT

3.12

-21.46

-18.34
12 RRRIRQWFT

2.79

-20.89

-18.1
13 HRRIRQWLN

2.88

-20.88

-18.0
14 HRRIRQWLT

3.04

-20.94

-17.9
15 HRRIRQWMT

2.85

-20.68

-17.83
16 HRRIRQWHS

2.6

-20.28

-17.68
17 HRRIRQWHT

2.87

-20.53

-17.66
18 HRRIRQWFS

2.77

-20.4

-17.63
19 RRRIRQWLT

3.16

-20.47

-17.31
20 RRRIRQWLS

2.93

-20.18

-17.25
21 HRRMRQWFT

2.92

-20.17

-17.25
22 HRRIRQWFy

2.85

-19.87

-17.02
23 RRRIRQWLN

3.06

-20.07

-17.01
24 NRRIRQWFS

2.96

-19.94

-16.98
25 HRRIRQWMS

2.84

-19.39

-16.55
26 HRRIRQWLS

2.87

-19.29

-16.42
27 HRRIRQWFT

2.8

-18.02

-15.22
28 HRRMRQWMS

2.75

-17.75

-15.0
29 RRRIRQWFN

2.99

-17.61

-14.62
30 HRRMRQWFS

2.72

-15.57

-12.85

 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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