Predicted ligand sequences (modelled structure)


ADAN-name: BEM1-D2_1SEM-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 3.800 ΔGbinding -2.396
TOTAL
 1.404
Backbone Hb -0.637 Cis_bond 0.000
Sidechain Hb -0.638 Torsional clash 0.181
Van der Waals -4.010 Backbone clash 0.209
Electrostatics 0.038 Helix dipole 0.000
Solvation Polar 4.660 Water bridges -0.008
Solvation Hyd -5.990 Disulfide 0.000
VdW clashes 0.037 Electrost. Kon 0.003
Entropy sc 0.671 Part.cov.bonds 0.000
Entropy mc

3.297

 ΔGstability

47.236
       

Predicted ligand sequences for model [BEM1-D2_1SEM-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).
 
  BEM1-D2_1SEM-14.PDB  

(data)
# Predicted Sequences Value Calculate
1 WMFIILKMI 0.0
2 RMFIILKMI 0.01
3 WMPIILKMI 0.02
4 RMPIILKMI 0.03
5 WMYIILKMI 0.05
6 RMYIILKMI 0.06
7 WMFIVLKMI 0.11
8 WMFIILKKI 0.12
9 RMFIVLKMI 0.12
10 WMFIILWMI 0.13
11 RMFIILKKI 0.13
12 RMFIILWMI 0.14
13 WMPIVLKMI 0.14
14 WMPIILKKI 0.14
15 RMPIVLKMI 0.15
16 RMPIILKKI 0.15
17 WMYIVLKMI 0.16
18 WMPIILWMI 0.16
19 WMFIILIMI 0.17
20 RMPIILWMI 0.17
21 WMYIILKKI 0.17
22 RMYIVLKMI 0.17
23 RMFIILIMI 0.18
24 WMYIILWMI 0.18
25 RMYIILKKI 0.18
26 RMYIILWMI 0.19
27 WMPIILIMI 0.19
28 RMPIILIMI 0.2
29 WMYIILIMI 0.22
30 RMYIILIMI 0.23
31 WMFIVLKKI 0.24
32 RMFIVLKKI 0.25
33 WMFIVLWMI 0.25
34 WMPIVLKKI 0.26
35 WMFIILWKI 0.26
36 RMFIVLWMI 0.26
37 RMFIILWKI 0.27
38 WMPIVLWMI 0.27
39 RMPIVLKKI 0.27
40 WMFIIFKMI 0.28
41 WMPIILWKI 0.28
42 WMFIVLIMI 0.28
43 RMPIVLWMI 0.28
44 WMFIILIKI 0.29
45 RMFIIFKMI 0.29
46 WMYIVLKKI 0.29
47 RMFIVLIMI 0.29
48 RMPIILWKI 0.29
49 RMFIILIKI 0.3
50 WMPIIFKMI 0.3
51 WMYIVLWMI 0.3
52 RMYIVLKKI 0.3
53 WMFIILKMR 0.3
54 RMPIIFKMI 0.31
55 RMYIVLWMI 0.31
56 WMPIVLIMI 0.31
57 WMYIILWKI 0.31
58 RMPIVLIMI 0.32
59 WMPIILIKI 0.32
60 RMFIILKMR 0.32
61 RMYIILWKI 0.32
62 RMPIILIKI 0.33
63 WMYIVLIMI 0.33
64 WMYIIFKMI 0.33
65 WMPIILKMR 0.33
66 RMYIVLIMI 0.34
67 RMYIIFKMI 0.34
68 WMYIILIKI 0.34
69 RMPIILKMR 0.34
70 RMYIILIKI 0.35
71 WMFMILKMI 0.35
72 WMFIILKFI 0.35
73 WMYIILKMR 0.35
74 RMFIILKFI 0.36
75 RMFMILKMI 0.36
76 RMYIILKMR 0.36
77 WMPMILKMI 0.37
78 WMFIVLWKI 0.37
79 WMPIILKFI 0.37
80 RMPMILKMI 0.38
81 RMPIILKFI 0.38
82 RMFIVLWKI 0.38
83 WMFIVFKMI 0.39
84 WMPIVLWKI 0.39
85 WMYIILKFI 0.4
86 RMPIVLWKI 0.4
87 RMFIVFKMI 0.4
88 WMYMILKMI 0.4
89 WMFIIFKKI 0.4
90 WMPIVFKMI 0.41
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 RMPIILKKI

2.59

-9.72

-7.13
2 WMPIILKKI

2.6

-9.31

-6.71
3 RMPIILKMI

3.39

-10.07

-6.68
4 WMFIILKKI

2.55

-8.82

-6.27
5 RMYIVLKMI

3.27

-9.54

-6.27
6 RMFIILIMI

3.22

-9.37

-6.15
7 WMFIILKMI

2.35

-8.48

-6.13
8 RMPIILWMI

1.61

-7.64

-6.03
9 WMPIILIMI

1.54

-7.38

-5.84
10 RMFIILKMI

1.65

-7.41

-5.76
11 RMYIILWMI

1.68

-7.41

-5.73
12 RMPIVLKMI

2.95

-8.68

-5.73
13 WMYIVLKMI

3.62

-9.23

-5.61
14 RMYIILIMI

2.89

-8.47

-5.58
15 WMPIILWMI

1.58

-7.03

-5.45
16 WMPIILKMI

1.64

-7.08

-5.44
17 WMYIILWMI

1.73

-7.17

-5.44
18 RMYIILKKI

3.45

-8.85

-5.4
19 RMPIILIMI

2.97

-8.3

-5.33
20 RMFIILWMI

2.69

-7.96

-5.27
21 WMFIILWMI

3.19

-8.45

-5.26
22 RMFIVLKMI

3.02

-8.17

-5.15
23 RMFIILKKI

2.05

-7.02

-4.97
24 RMYIILKMI

3.15

-8.09

-4.94
25 WMYIILIMI

2.32

-7.13

-4.81
26 WMYIILKKI

2.94

-7.7

-4.76
27 WMYIILKMI

2.98

-7.56

-4.58
28 WMFIVLKMI

1.93

-6.45

-4.52
29 WMPIVLKMI

3.01

-7.13

-4.12
30 WMFIILIMI

2.32

-6.27

-3.95

 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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