Predicted ligand sequences (modelled structure)


ADAN-name: HSE1_1SEM-19.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
G
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 5.772 ΔGbinding 0.045
TOTAL
 5.817
Backbone Hb -0.638 Cis_bond 0.000
Sidechain Hb -0.637 Torsional clash 0.213
Van der Waals -5.346 Backbone clash 0.110
Electrostatics 0.331 Helix dipole 0.000
Solvation Polar 5.627 Water bridges -0.035
Solvation Hyd -7.770 Disulfide 0.000
VdW clashes 2.837 Electrost. Kon 0.330
Entropy sc 0.641 Part.cov.bonds 0.000
Entropy mc

4.493

 ΔGstability

36.865
       

Predicted ligand sequences for model [HSE1_1SEM-19.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).
 
  HSE1_1SEM-19.PDB  

(data)
# Predicted Sequences Value Calculate
1 IESRNGRRY 0.0
2 IESRHGRRY 0.06
3 IESRKGRRY 0.07
4 KESRNGRRY 0.12
5 KESRHGRRY 0.17
6 DESRNGRRY 0.17
7 KESRKGRRY 0.19
8 IDSRNGRRY 0.23
9 DESRHGRRY 0.23
10 IESRNGRRI 0.24
11 DESRKGRRY 0.25
12 IDSRHGRRY 0.28
13 IESRHGRRI 0.3
14 IDSRKGRRY 0.3
15 IESRKGRRI 0.31
16 IESMNGRRY 0.32
17 KDSRNGRRY 0.34
18 KESRNGRRI 0.36
19 IEFRNGRRY 0.38
20 IESMHGRRY 0.38
21 IESMKGRRY 0.39
22 KDSRHGRRY 0.4
23 DDSRNGRRY 0.4
24 KESRHGRRI 0.41
25 DESRNGRRI 0.41
26 KDSRKGRRY 0.41
27 IVSRNGRRY 0.42
28 IEFRHGRRY 0.43
29 KESRKGRRI 0.43
30 KESMNGRRY 0.44
31 IEFRKGRRY 0.45
32 IDSRNGRRI 0.46
33 DDSRHGRRY 0.46
34 DDSRKGRRY 0.47
35 DESRHGRRI 0.47
36 DESRKGRRI 0.48
37 IVSRHGRRY 0.48
38 IVSRKGRRY 0.49
39 KESMHGRRY 0.5
40 KEFRNGRRY 0.5
41 DESMNGRRY 0.5
42 KESMKGRRY 0.51
43 IDSRHGRRI 0.52
44 IDSRKGRRI 0.53
45 KVSRNGRRY 0.54
46 DEFRNGRRY 0.55
47 KEFRHGRRY 0.55
48 IDSMNGRRY 0.55
49 DESMHGRRY 0.55
50 IESMNGRRI 0.56
51 DESMKGRRY 0.57
52 KEFRKGRRY 0.57
53 KDSRNGRRI 0.58
54 DVSRNGRRY 0.6
55 IDFRNGRRY 0.6
56 IDSMHGRRY 0.6
57 KVSRHGRRY 0.6
58 DEFRHGRRY 0.61
59 KVSRKGRRY 0.61
60 IDSMKGRRY 0.62
61 IEFRNGRRI 0.62
62 IESMHGRRI 0.62
63 DEFRKGRRY 0.62
64 IESMKGRRI 0.63
65 KDSRHGRRI 0.64
66 DDSRNGRRI 0.64
67 KDSRKGRRI 0.65
68 DVSRHGRRY 0.66
69 IVSRNGRRI 0.66
70 IDFRHGRRY 0.66
71 KDSMNGRRY 0.67
72 IEFRHGRRI 0.67
73 IDFRKGRRY 0.67
74 DVSRKGRRY 0.67
75 KESMNGRRI 0.68
76 IEFRKGRRI 0.69
77 IEFMNGRRY 0.7
78 DDSRHGRRI 0.7
79 DDSRKGRRI 0.71
80 DDSMNGRRY 0.72
81 KDSMHGRRY 0.72
82 KDFRNGRRY 0.72
83 IVSRHGRRI 0.72
84 KEFRNGRRI 0.73
85 IVSRKGRRI 0.73
86 KESMHGRRI 0.74
87 KDSMKGRRY 0.74
88 DESMNGRRI 0.74
89 KESMKGRRI 0.75
90 IVSMNGRRY 0.75
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 KESRHGRRY

5.15

-10.91

-5.76
2 KESRKGRRI

5.46

-10.11

-4.65
3 IESRHGRRY

4.87

-9.37

-4.5
4 KDSRNGRRY

5.34

-9.64

-4.3
5 KESRNGRRI

5.37

-9.66

-4.29
6 DESRNGRRY

5.4

-9.18

-3.78
7 IDSRNGRRY

5.89

-9.13

-3.24
8 KESRKGRRY

4.76

-7.99

-3.23
9 IESMHGRRY

5.86

-8.32

-2.46
10 DESRNGRRI

4.65

-6.9

-2.25
11 KESRHGRRI

5.91

-7.79

-1.88
12 IESRHGRRI

5.34

-7.16

-1.82
13 KESMNGRRY

6.08

-7.89

-1.81
14 DESRKGRRY

5.46

-7.25

-1.79
15 IESRNGRRY

6.96

-8.57

-1.61
16 IESRKGRRI

6.35

-7.82

-1.47
17 KDSRKGRRY

6.56

-8.03

-1.47
18 DESRHGRRY

4.75

-6.06

-1.31
19 IDSRHGRRY

4.61

-5.82

-1.21
20 IEFRHGRRY

6.5

-7.61

-1.11
21 IESMNGRRY

5.04

-6.06

-1.02
22 KDSRHGRRY

6.71

-7.5

-0.79
23 IESRNGRRI

4.68

-5.33

-0.65
24 IEFRNGRRY

5.71

-6.21

-0.5
25 IESMKGRRY

5.17

-5.45

-0.28
26 IVSRNGRRY

5.58

-5.67

-0.09
27 IESRKGRRY

7.4

-7.22

0.18
28 IDSRKGRRY

6.62

-6.04

0.58
29 KESRNGRRY

7.22

-6.63

0.59
30 DDSRNGRRY

6.16

-5.21

0.95

 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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