Predicted ligand sequences (modelled structure)


ADAN-name: BEM1-D1_JO8-QCF-13.PDB (view again the scoring matrix)

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

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 10.052 ΔGbinding 0.755
TOTAL
 10.807
Backbone Hb -0.638 Cis_bond 0.000
Sidechain Hb -0.637 Torsional clash 1.172
Van der Waals -3.362 Backbone clash 0.024
Electrostatics -0.110 Helix dipole 0.000
Solvation Polar 3.681 Water bridges -0.018
Solvation Hyd -4.681 Disulfide 0.000
VdW clashes 2.255 Electrost. Kon -0.163
Entropy sc 0.567 Part.cov.bonds 0.000
Entropy mc

2.689

 ΔGstability

52.838
       

Predicted ligand sequences for model [BEM1-D1_JO8-QCF-13.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-13.PDB  

(data)
# Predicted Sequences Value Calculate
1 RHPRGPRW 0.0
2 RHFRGPRW 0.04
3 RHKRGPRW 0.1
4 RHPRGVRW 0.13
5 RHPRGFRW 0.16
6 RHFRGVRW 0.17
7 RHPRGPRP 0.17
8 RHFRGPRP 0.2
9 RHFRGFRW 0.2
10 RHKRGVRW 0.23
11 MHPRGPRW 0.25
12 RHKRGFRW 0.26
13 RHKRGPRP 0.27
14 MHFRGPRW 0.28
15 RHPRGVRP 0.3
16 RHPRGFRP 0.33
17 RHFRGVRP 0.34
18 RHPRGPRF 0.34
19 MHKRGPRW 0.35
20 RHFRGPRF 0.37
21 RHFRGFRP 0.37
22 MHPRGVRW 0.38
23 RHKRGVRP 0.4
24 MHPRGFRW 0.41
25 MHFRGVRW 0.42
26 MHPRGPRP 0.42
27 RHKRGFRP 0.43
28 RHKRGPRF 0.44
29 MHFRGFRW 0.45
30 MHFRGPRP 0.45
31 RHPRGVRF 0.47
32 MHKRGVRW 0.48
33 RPPRGPRW 0.49
34 RHFRGVRF 0.5
35 RHPRGFRF 0.5
36 MHKRGFRW 0.51
37 MHKRGPRP 0.52
38 RPFRGPRW 0.53
39 RHFRGFRF 0.53
40 MHPRGVRP 0.55
41 RHKRGVRF 0.57
42 MHFRGVRP 0.58
43 MHPRGFRP 0.58
44 MHPRGPRF 0.58
45 RPKRGPRW 0.59
46 RHKRGFRF 0.6
47 MHFRGFRP 0.61
48 RPPRGVRW 0.62
49 MHFRGPRF 0.62
50 MHKRGVRP 0.65
51 RPPRGFRW 0.65
52 RPFRGVRW 0.66
53 RPPRGPRP 0.66
54 MHKRGPRF 0.68
55 MHKRGFRP 0.68
56 RPFRGPRP 0.69
57 RPFRGFRW 0.69
58 RPKRGVRW 0.72
59 MHPRGVRF 0.72
60 MPPRGPRW 0.74
61 RPKRGFRW 0.75
62 MHFRGVRF 0.75
63 MHPRGFRF 0.75
64 RPKRGPRP 0.76
65 MPFRGPRW 0.77
66 MHFRGFRF 0.78
67 RPPRGVRP 0.79
68 MHKRGVRF 0.82
69 RPPRGFRP 0.82
70 RPFRGVRP 0.83
71 RPPRGPRF 0.83
72 MPKRGPRW 0.84
73 MHKRGFRF 0.85
74 RPFRGPRF 0.86
75 RPFRGFRP 0.86
76 MPPRGVRW 0.87
77 RPKRGVRP 0.89
78 MPPRGFRW 0.9
79 MPPRGPRP 0.91
80 MPFRGVRW 0.91
81 RPKRGFRP 0.92
82 RPKRGPRF 0.93
83 MPFRGFRW 0.94
84 MPFRGPRP 0.94
85 RPPRGVRF 0.96
86 MPKRGVRW 0.97
87 RPFRGVRF 0.99
88 RPPRGFRF 0.99
89 MPKRGFRW 1.0
90 MPKRGPRP 1.01
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 RHKRGFRW

4.8

-9.48

-4.68
2 MHFRGVRW

4.59

-8.92

-4.33
3 MHFRGPRP

3.11

-7.29

-4.18
4 RHPRGVRP

3.94

-7.86

-3.92
5 RHKRGPRP

3.96

-7.88

-3.92
6 RHKRGFRP

4.57

-8.44

-3.87
7 RHKRGVRP

4.13

-7.63

-3.5
8 RHPRGFRP

3.93

-7.19

-3.26
9 RHKRGVRW

4.6

-7.83

-3.23
10 RHPRGPRP

4.22

-7.45

-3.23
11 MHFRGFRW

4.28

-7.36

-3.08
12 RHPRGPRF

4.38

-7.42

-3.04
13 RHFRGPRP

4.19

-7.14

-2.95
14 MHPRGPRP

3.68

-6.61

-2.93
15 RHFRGPRW

5.23

-8.11

-2.88
16 MHPRGVRW

4.56

-7.23

-2.67
17 RHPRGVRW

4.59

-7.2

-2.61
18 RHFRGVRW

4.48

-6.94

-2.46
19 RHFRGFRP

4.09

-6.47

-2.38
20 RHKRGPRF

3.71

-6.0

-2.29
21 MHPRGPRW

4.85

-7.13

-2.28
22 RHPRGPRW

4.62

-6.89

-2.27
23 RHPRGFRW

4.34

-6.32

-1.98
24 MHFRGPRW

4.08

-6.05

-1.97
25 RHKRGPRW

4.38

-6.1

-1.72
26 RHFRGVRP

4.14

-5.81

-1.67
27 MHKRGPRW

4.49

-5.95

-1.46
28 MHPRGFRW

4.41

-5.64

-1.23
29 RHFRGFRW

4.48

-5.48

-1.0
30 RHFRGPRF

4.15

-4.98

-0.83

 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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