Predicted ligand sequences (modelled structure)


ADAN-name: BEM1-D1_JO8-QCF-11.PDB (view again the scoring matrix)

Starting poly-Ala ligand sequence and binding properties                 (Help)

position 1 2 3 4 5 6 7
poly-Ala
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 6.721 ΔGbinding -0.432
TOTAL
 6.289
Backbone Hb -0.638 Cis_bond 0.000
Sidechain Hb -0.638 Torsional clash 1.318
Van der Waals -3.644 Backbone clash 0.005
Electrostatics 0.188 Helix dipole 0.000
Solvation Polar 4.020 Water bridges 0.000
Solvation Hyd -5.077 Disulfide 0.000
VdW clashes 0.547 Electrost. Kon 0.182
Entropy sc 0.466 Part.cov.bonds 0.000
Entropy mc

2.841

 ΔGstability

51.373
       

Predicted ligand sequences for model [BEM1-D1_JO8-QCF-11.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-D1_JO8-QCF-11.PDB  

(data)
# Predicted Sequences Value Calculate
1 FRPRPRR 0.0
2 FRPRFRR 0.02
3 FRPKPRR 0.21
4 FRRRPRR 0.22
5 FRPRHRR 0.23
6 FRPKFRR 0.23
7 FRRRFRR 0.24
8 FRPRPKR 0.26
9 FRPRFKR 0.28
10 FRPRPPR 0.31
11 FRKRPRR 0.32
12 FRPRFPR 0.33
13 FRKRFRR 0.34
14 FRPRPRH 0.35
15 FRPRFRH 0.37
16 FRRKPRR 0.43
17 FRPKHRR 0.44
18 FRRRHRR 0.45
19 FRRKFRR 0.45
20 FRPKPKR 0.47
21 FRRRPKR 0.48
22 FRPRHKR 0.49
23 FRPKFKR 0.49
24 FRRRFKR 0.5
25 FRPKPPR 0.52
26 FRKKPRR 0.53
27 FRRRPPR 0.53
28 FRPRHPR 0.54
29 FRPKFPR 0.54
30 FRRRFPR 0.55
31 FRKKFRR 0.55
32 FRPKPRH 0.56
33 FRKRHRR 0.56
34 FRRRPRH 0.57
35 FRPRHRH 0.58
36 FRKRPKR 0.58
37 FRPKFRH 0.58
38 FRRRFRH 0.59
39 FRKRFKR 0.6
40 FRPRPKH 0.61
41 FRPRFKH 0.63
42 FRKRPPR 0.63
43 FRKRFPR 0.65
44 FRPRPPH 0.66
45 FRRKHRR 0.66
46 FRKRPRH 0.67
47 FRPRFPH 0.68
48 FRRKPKR 0.69
49 FRKRFRH 0.69
50 FRPKHKR 0.7
51 FRRRHKR 0.71
52 FRRKFKR 0.71
53 FRRKPPR 0.74
54 FRPKHPR 0.75
55 FRRKFPR 0.76
56 FRRRHPR 0.76
57 FRKKHRR 0.77
58 FRRKPRH 0.78
59 FRKKPKR 0.79
60 FRPKHRH 0.79
61 FRRRHRH 0.8
62 FRRKFRH 0.8
63 FRKKFKR 0.81
64 FRKRHKR 0.81
65 FRPKPKH 0.82
66 FRRRPKH 0.83
67 FRPRHKH 0.84
68 FRKKPPR 0.84
69 FRPKFKH 0.84
70 FRRRFKH 0.85
71 FRKRHPR 0.86
72 FRKKFPR 0.86
73 FRPKPPH 0.87
74 FRKKPRH 0.88
75 FRRRPPH 0.88
76 FRPRHPH 0.89
77 FRPKFPH 0.89
78 FRRRFPH 0.9
79 FRKKFRH 0.9
80 FRKRHRH 0.91
81 FRRKHKR 0.92
82 FRKRPKH 0.93
83 FRKRFKH 0.95
84 FRRKHPR 0.97
85 FRKRPPH 0.98
86 FRKRFPH 1.0
87 FRKKHKR 1.02
88 FRRKHRH 1.02
89 FRRKPKH 1.04
90 FRPKHKH 1.05
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 FRRRPRR

4.24

-10.27

-6.03
2 FRPRPRH

4.34

-9.96

-5.62
3 FRRRPKR

4.4

-9.91

-5.51
4 FRPRPKR

3.43

-8.36

-4.93
5 FRPRFKR

4.75

-9.59

-4.84
6 FRRRPPR

3.68

-8.49

-4.81
7 FRRKPRR

3.85

-8.65

-4.8
8 FRKRPRR

4.04

-8.59

-4.55
9 FRPRHPR

4.03

-8.5

-4.47
10 FRPKPRR

3.82

-8.29

-4.47
11 FRKKPRR

4.06

-8.43

-4.37
12 FRPRPRR

3.77

-8.1

-4.33
13 FRPRFRH

4.63

-8.89

-4.26
14 FRRRFKR

5.04

-9.22

-4.18
15 FRPKPKR

3.86

-8.04

-4.18
16 FRPRPPR

3.75

-7.82

-4.07
17 FRPKPPR

3.79

-7.65

-3.86
18 FRKRFRR

4.41

-8.25

-3.84
19 FRPKFRR

4.13

-7.93

-3.8
20 FRPRHRR

5.55

-9.33

-3.78
21 FRRRFRR

5.03

-8.65

-3.62
22 FRRKFRR

4.39

-7.87

-3.48
23 FRPKFKR

4.65

-7.86

-3.21
24 FRPKHRR

4.48

-7.54

-3.06
25 FRPRFRR

4.84

-7.84

-3.0
26 FRRRHRR

4.2

-7.11

-2.91
27 FRPRHKR

5.13

-7.58

-2.45
28 FRPRFPR

5.49

-6.97

-1.48
29 FRRRFPR

5.52

-6.86

-1.34
30 FRPKFPR

5.3

-6.55

-1.25

 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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