Predicted ligand sequences (modelled structure)


ADAN-name: BEM1-D1_JO8-QCF-21.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 10
poly-Ala
A
A
A
 A G
G
 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 7.006 ΔGbinding -0.584
TOTAL
 6.422
Backbone Hb -0.638 Cis_bond 0.000
Sidechain Hb -0.637 Torsional clash 0.528
Van der Waals -1.875 Backbone clash 0.134
Electrostatics -0.017 Helix dipole 0.000
Solvation Polar 2.386 Water bridges -0.052
Solvation Hyd -2.667 Disulfide 0.000
VdW clashes 0.446 Electrost. Kon -0.045
Entropy sc 0.311 Part.cov.bonds 0.000
Entropy mc

1.675

 ΔGstability

57.237
       

Predicted ligand sequences for model [BEM1-D1_JO8-QCF-21.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-21.PDB  

(data)
# Predicted Sequences Value Calculate
1 EWILGRPTMH 0.0
2 EWFLGRPTMH 0.02
3 EWWLGRPTMH 0.05
4 EWYLGRPTMH 0.07
5 EWIIGRPTMH 0.12
6 EWFIGRPTMH 0.14
7 EWWIGRPTMH 0.17
8 EWYIGRPTMH 0.19
9 EWIMGRPTMH 0.34
10 EWILGRTTMH 0.35
11 EWFMGRPTMH 0.37
12 EWFLGRTTMH 0.38
13 EWILHRPTMH 0.38
14 EWWMGRPTMH 0.39
15 EWWLGRTTMH 0.4
16 EWILGRETMH 0.41
17 EWFLHRPTMH 0.41
18 EWYMGRPTMH 0.42
19 EWYLGRTTMH 0.43
20 EWWLHRPTMH 0.43
21 EWFLGRETMH 0.43
22 EWWLGRETMH 0.45
23 EWYLHRPTMH 0.46
24 EWILRRPTMH 0.46
25 EWIIGRTTMH 0.47
26 EWFLRRPTMH 0.48
27 EWYLGRETMH 0.48
28 EWILGRQTMH 0.49
29 EWIIHRPTMH 0.5
30 EWFIGRTTMH 0.5
31 EWWLRRPTMH 0.5
32 EWFLGRQTMH 0.52
33 EWWIGRTTMH 0.52
34 EWIIGRETMH 0.53
35 EWYLRRPTMH 0.53
36 EWFIHRPTMH 0.53
37 EWWLGRQTMH 0.54
38 EWYIGRTTMH 0.55
39 EWFIGRETMH 0.55
40 EWWIHRPTMH 0.55
41 EWWIGRETMH 0.57
42 EWYLGRQTMH 0.57
43 EWIIRRPTMH 0.57
44 EWYIHRPTMH 0.58
45 EWFIRRPTMH 0.6
46 EWYIGRETMH 0.6
47 EWIIGRQTMH 0.61
48 EWWIRRPTMH 0.62
49 EWFIGRQTMH 0.64
50 EWYIRRPTMH 0.65
51 EWWIGRQTMH 0.66
52 EWYIGRQTMH 0.69
53 EWIMGRTTMH 0.7
54 EWFMGRTTMH 0.72
55 EWIMHRPTMH 0.73
56 EWWMGRTTMH 0.74
57 EWILHRTTMH 0.74
58 EWFMHRPTMH 0.75
59 EWIMGRETMH 0.75
60 EWFLHRTTMH 0.76
61 EWYMGRTTMH 0.77
62 EWWMHRPTMH 0.77
63 EWFMGRETMH 0.77
64 EWWLHRTTMH 0.78
65 EWILHRETMH 0.79
66 EWIMRRPTMH 0.8
67 EWWMGRETMH 0.8
68 EWYMHRPTMH 0.8
69 EWFLHRETMH 0.81
70 EWILRRTTMH 0.81
71 EWYLHRTTMH 0.81
72 EWYMGRETMH 0.82
73 EWFMRRPTMH 0.82
74 EWFLRRTTMH 0.83
75 EWWLHRETMH 0.84
76 EWIMGRQTMH 0.84
77 EWWMRRPTMH 0.84
78 EWILRRETMH 0.86
79 EWFMGRQTMH 0.86
80 EWYLHRETMH 0.86
81 EWIIHRTTMH 0.86
82 EWWLRRTTMH 0.86
83 EWYMRRPTMH 0.87
84 EWFIHRTTMH 0.88
85 EWWMGRQTMH 0.88
86 EWYLRRTTMH 0.88
87 EWILHRQTMH 0.88
88 EWFLRRETMH 0.89
89 EWFLHRQTMH 0.9
90 EWWIHRTTMH 0.9
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 EWYMGRPTMH

5.49

-9.54

-4.05
2 EWWMGRPTMH

6.67

-9.74

-3.07
3 EWILGRQTMH

6.41

-9.28

-2.87
4 EWILGRETMH

6.82

-9.42

-2.6
5 EWYLGRPTMH

6.83

-9.1

-2.27
6 EWIIGRPTMH

7.78

-9.98

-2.2
7 EWWLGRPTMH

6.99

-9.05

-2.06
8 EWIMGRPTMH

5.85

-7.81

-1.96
9 EWIIHRPTMH

8.33

-10.26

-1.93
10 EWWIGRPTMH

7.34

-9.21

-1.87
11 EWWLGRETMH

5.93

-7.62

-1.69
12 EWFLGRPTMH

7.54

-9.16

-1.62
13 EWWLGRTTMH

7.14

-8.68

-1.54
14 EWILGRPTMH

6.75

-8.29

-1.54
15 EWIIGRTTMH

7.95

-9.37

-1.42
16 EWYLGRETMH

6.35

-7.75

-1.4
17 EWFLGRTTMH

6.53

-7.88

-1.35
18 EWILGRTTMH

6.42

-7.77

-1.35
19 EWFMGRPTMH

5.81

-6.93

-1.12
20 EWFIGRPTMH

6.83

-7.9

-1.07
21 EWYLGRTTMH

6.7

-7.55

-0.85
22 EWFLGRETMH

7.21

-7.94

-0.73
23 EWFIGRTTMH

7.14

-7.7

-0.56
24 EWYIGRPTMH

7.36

-7.55

-0.19
25 EWFLHRPTMH

7.86

-7.88

-0.02
26 EWILRRPTMH

7.93

-7.94

-0.01
27 EWWLHRPTMH

7.75

-7.66

0.09
28 EWYLHRPTMH

8.21

-8.01

0.2
29 EWILHRPTMH

8.03

-7.49

0.54
30 EWFLRRPTMH

8.44

-7.52

0.92

 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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