Predicted ligand sequences (modelled structure)


ADAN-name: HSE1_1SEM-2.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
 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 7.325 ΔGbinding 10.061
TOTAL
 17.386
Backbone Hb -0.638 Cis_bond 0.000
Sidechain Hb -0.638 Torsional clash 1.241
Van der Waals -4.841 Backbone clash 0.120
Electrostatics -0.126 Helix dipole 0.000
Solvation Polar 4.928 Water bridges 0.000
Solvation Hyd -7.209 Disulfide 0.000
VdW clashes 14.092 Electrost. Kon -0.223
Entropy sc 0.944 Part.cov.bonds 0.000
Entropy mc

2.529

 ΔGstability

44.352
       

Predicted ligand sequences for model [HSE1_1SEM-2.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-2.PDB  

(data)
# Predicted Sequences Value Calculate
1 IRRHPPRDPR 0.0
2 IRRHPPRWPR 0.01
3 IRKHPPRDPR 0.03
4 IRKHPPRWPR 0.04
5 IRRHKPRDPR 0.05
6 IRRHPPRPPR 0.06
7 IRRHKPRWPR 0.06
8 IRRHRPRDPR 0.08
9 VRRHPPRDPR 0.08
10 IRKHKPRDPR 0.08
11 IRRHRPRWPR 0.09
12 IRKHPPRPPR 0.09
13 IRKHKPRWPR 0.09
14 VRRHPPRWPR 0.09
15 VRKHPPRDPR 0.1
16 IRKHRPRDPR 0.1
17 IRRHKPRPPR 0.11
18 IRKHRPRWPR 0.12
19 VRKHPPRWPR 0.12
20 VRRHKPRDPR 0.13
21 IRRHRPRPPR 0.14
22 VRRHPPRPPR 0.14
23 VRRHKPRWPR 0.14
24 IRKHKPRPPR 0.14
25 VRKHKPRDPR 0.16
26 VRRHRPRDPR 0.16
27 VRKHPPRPPR 0.17
28 VRRHRPRWPR 0.17
29 IRKHRPRPPR 0.17
30 VRKHKPRWPR 0.17
31 VRKHRPRDPR 0.18
32 IRRRPPRDPR 0.18
33 VRRHKPRPPR 0.19
34 IRRRPPRWPR 0.19
35 VRKHRPRWPR 0.2
36 IRKRPPRDPR 0.2
37 IRKRPPRWPR 0.21
38 VRKHKPRPPR 0.22
39 VRRHRPRPPR 0.22
40 IRRRKPRDPR 0.23
41 IRRRKPRWPR 0.24
42 IRRRPPRPPR 0.24
43 VRKHRPRPPR 0.25
44 IRKRKPRDPR 0.25
45 IRRRRPRDPR 0.26
46 IRKRPPRPPR 0.26
47 VRRRPPRDPR 0.26
48 IRKRKPRWPR 0.27
49 VRRRPPRWPR 0.27
50 IRRRRPRWPR 0.27
51 VRKRPPRDPR 0.28
52 IRKRRPRDPR 0.28
53 IRRRKPRPPR 0.29
54 IRKRRPRWPR 0.29
55 VRKRPPRWPR 0.29
56 VRRRKPRDPR 0.31
57 VRRRKPRWPR 0.32
58 IRRRRPRPPR 0.32
59 IRKRKPRPPR 0.32
60 VRRRPPRPPR 0.32
61 VRKRKPRDPR 0.33
62 VRRRRPRDPR 0.33
63 VRKRKPRWPR 0.34
64 VRKRPPRPPR 0.34
65 IRKRRPRPPR 0.34
66 VRRRRPRWPR 0.35
67 VRKRRPRDPR 0.36
68 IRHHPPRDPR 0.36
69 VRKRRPRWPR 0.37
70 IRHHPPRWPR 0.37
71 VRRRKPRPPR 0.37
72 VRKRKPRPPR 0.39
73 VRRRRPRPPR 0.4
74 IRHHKPRDPR 0.41
75 IRHHPPRPPR 0.42
76 IRHHKPRWPR 0.42
77 VRKRRPRPPR 0.42
78 IRHHRPRDPR 0.44
79 VRHHPPRDPR 0.44
80 IRHHRPRWPR 0.45
81 VRHHPPRWPR 0.45
82 IRHHKPRPPR 0.47
83 VRHHKPRDPR 0.49
84 VRHHPPRPPR 0.5
85 IRHHRPRPPR 0.5
86 VRHHKPRWPR 0.5
87 VRHHRPRDPR 0.52
88 VRHHRPRWPR 0.53
89 IRHRPPRDPR 0.54
90 VRHHKPRPPR 0.55
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 VRKHPPRWPR

5.04

-9.86

-4.82
2 VRRHRPRDPR

5.16

-9.82

-4.66
3 VRRHPPRDPR

5.15

-9.53

-4.38
4 VRRHRPRWPR

5.21

-8.46

-3.25
5 VRRHKPRDPR

5.5

-8.31

-2.81
6 VRKHKPRDPR

5.28

-7.59

-2.31
7 VRKHPPRPPR

4.94

-6.88

-1.94
8 IRRHKPRWPR

5.2

-6.85

-1.65
9 IRKHKPRPPR

5.13

-6.71

-1.58
10 IRRHRPRPPR

5.66

-7.09

-1.43
11 IRRHKPRDPR

5.51

-6.93

-1.42
12 VRKHPPRDPR

5.14

-6.45

-1.31
13 IRKHRPRPPR

5.5

-6.56

-1.06
14 IRKHRPRWPR

5.16

-6.2

-1.04
15 IRRHPPRPPR

5.44

-6.26

-0.82
16 VRRHPPRPPR

5.12

-5.88

-0.76
17 VRRHKPRWPR

5.05

-5.76

-0.71
18 VRRHPPRWPR

5.53

-6.24

-0.71
19 IRKHPPRWPR

5.38

-6.07

-0.69
20 IRRHRPRWPR

5.78

-6.47

-0.69
21 VRKHKPRWPR

5.34

-5.99

-0.65
22 IRRHPPRWPR

5.43

-6.05

-0.62
23 IRKHKPRWPR

5.43

-5.79

-0.36
24 IRRHRPRDPR

5.4

-5.54

-0.14
25 IRKHRPRDPR

4.94

-5.0

-0.06
26 IRKHPPRPPR

5.32

-5.14

0.18
27 IRKHPPRDPR

5.13

-4.8

0.33
28 IRRHPPRDPR

5.13

-4.69

0.44
29 IRRHKPRPPR

5.45

-4.97

0.48
30 IRKHKPRDPR

6.15

-5.64

0.51

 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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