Predicted ligand sequences


ADAN-name: 1JPL2.PDB (view again the scoring matrix)

PDB name: [1JPL.PDB]

Wild-type ligand sequence and binding properties                 (Help)

WT S D E D L L H I
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 3.193 ΔGbinding -19.460
TOTAL
 -16.267
Backbone Hb -3.050 Cis_bond 0.000
Sidechain Hb -8.638 Torsional clash 1.820
Van der Waals -11.558 Backbone clash 0.347
Electrostatics -2.862 Helix dipole 0.090
Solvation Polar 12.816 Water bridges -0.402
Solvation Hyd -18.186 Disulfide 0.000
VdW clashes 0.539 Electrost. Kon -1.725
Entropy sc 7.313 Part.cov.bonds 0.000
Entropy mc

4.381

 ΔGstability

-4.657
       

Predicted ligand sequences for template [1JPL2.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).
 
  1JPL2.PDB  

(data)
# Predicted Sequences Value Calculate
1 DDIDLMMy 0.0
2 DDMDLMMy 0.01
3 DDDDLMMy 0.05
4 DDIELMMy 0.06
5 DDMELMMy 0.07
6 DDMDLMWy 0.07
7 DDIDLMWy 0.07
8 DDDELMMy 0.11
9 DDDDLMWy 0.12
10 DDIELMWy 0.13
11 DDMELMWy 0.13
12 DDIDLMLy 0.16
13 DDMDLMLy 0.17
14 DDDELMWy 0.18
15 DDMDLLMy 0.21
16 DDIDLLMy 0.21
17 DDDDLMLy 0.21
18 DDIDLKMy 0.22
19 DDIELMLy 0.22
20 DDIsLMMy 0.23
21 DDMELMLy 0.23
22 DDMDLKMy 0.23
23 DDMsLMMy 0.23
24 EDIDLMMy 0.25
25 EDMDLMMy 0.26
26 DDDDLLMy 0.26
27 DDIELLMy 0.27
28 DDMELLMy 0.27
29 DDDELMLy 0.27
30 DDIDLLWy 0.27
31 DDDsLMMy 0.28
32 DDDDLKMy 0.28
33 DDMDLLWy 0.28
34 DDIELKMy 0.28
35 DDIDLKWy 0.29
36 DDMDLKWy 0.29
37 DDMELKMy 0.29
38 DDIsLMWy 0.29
39 DDMsLMWy 0.3
40 EDDDLMMy 0.3
41 EDIELMMy 0.31
42 EDMDLMWy 0.32
43 EDMELMMy 0.32
44 DDDELLMy 0.32
45 EDIDLMWy 0.32
46 DDIELLWy 0.33
47 DDDDLLWy 0.33
48 DDMELLWy 0.34
49 DDDELKMy 0.34
50 DDDDLKWy 0.34
51 DDIELKWy 0.35
52 DDMELKWy 0.35
53 DDDsLMWy 0.35
54 EDDELMMy 0.36
55 EDDDLMWy 0.37
56 DDMDLLLy 0.37
57 DDIDLLLy 0.37
58 sDIDLMMy 0.37
59 DDIDLKLy 0.38
60 EDMELMWy 0.38
61 EDIELMWy 0.38
62 sDMDLMMy 0.38
63 DDDELLWy 0.38
64 DDIsLMLy 0.39
65 DDMDLKLy 0.39
66 DDMsLMLy 0.39
67 DDDELKWy 0.4
68 EDIDLMLy 0.41
69 DDDDLLLy 0.42
70 EDMDLMLy 0.42
71 sDDDLMMy 0.43
72 DDMELLLy 0.43
73 sDIELMMy 0.43
74 DDIELLLy 0.43
75 EDDELMWy 0.43
76 sDMELMMy 0.44
77 DDDsLMLy 0.44
78 sDIDLMWy 0.44
79 DDIsLLMy 0.44
80 sDMDLMWy 0.44
81 DDDDLKLy 0.44
82 DDMsLLMy 0.44
83 DDIELKLy 0.44
84 DDIsLKMy 0.45
85 DDMELKLy 0.45
86 EDMDLLMy 0.46
87 DDMsLKMy 0.46
88 EDDDLMLy 0.46
89 EDIDLLMy 0.46
90 EDIDLKMy 0.47
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 DDIDLMMy

2.95

-17.13

-14.18
2 DDMELMMy

2.92

-16.28

-13.36
3 DDIELLMy

2.99

-16.1

-13.11
4 DDDELMMy

2.62

-15.57

-12.95
5 DDMELMLy

3.28

-15.93

-12.65
6 DDIDLMLy

2.54

-15.18

-12.64
7 DDDDLMWy

2.43

-14.68

-12.25
8 DDIDLKMy

2.72

-14.59

-11.87
9 DDDDLMLy

2.39

-13.9

-11.51
10 EDMDLMMy

2.58

-13.56

-10.98
11 DDMELMWy

2.85

-13.81

-10.96
12 DDIELMWy

2.51

-13.36

-10.85
13 DDMDLKMy

2.93

-13.63

-10.7
14 DDIDLLMy

2.94

-13.64

-10.7
15 DDDDLMMy

2.48

-13.11

-10.63
16 DDMsLMMy

2.98

-13.54

-10.56
17 DDMDLLMy

2.98

-13.24

-10.26
18 DDIsLMMy

2.65

-12.62

-9.97
19 DDIDLMWy

2.81

-12.76

-9.95
20 DDMDLMWy

3.78

-13.72

-9.94
21 DDIELMMy

2.44

-12.2

-9.76
22 DDMDLMLy

2.71

-12.36

-9.65
23 DDDDLLMy

2.77

-12.21

-9.44
24 DDDELMWy

2.5

-11.82

-9.32
25 DDMDLMMy

2.5

-11.67

-9.17
26 DDIDLLWy

3.03

-12.05

-9.02
27 DDIELMLy

2.47

-11.08

-8.61
28 EDIDLMMy

3.57

-11.81

-8.24
29 DDMELLMy

3.37

-11.4

-8.03
30 DDDELMLy

2.42

-10.06

-7.64

 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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