Predicted ligand sequences (modelled structure)


ADAN-name: HSE1_1GCQ-27.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
 G
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 2.640 ΔGbinding -2.257
TOTAL
 0.383
Backbone Hb -0.887 Cis_bond 0.000
Sidechain Hb -0.888 Torsional clash 0.240
Van der Waals -4.026 Backbone clash 0.078
Electrostatics -0.316 Helix dipole 0.000
Solvation Polar 5.355 Water bridges -0.047
Solvation Hyd -5.279 Disulfide 0.000
VdW clashes 1.149 Electrost. Kon -0.346
Entropy sc 0.643 Part.cov.bonds 0.000
Entropy mc

2.144

 ΔGstability

20.464
       

Predicted ligand sequences for model [HSE1_1GCQ-27.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_1GCQ-27.PDB  

(data)
# Predicted Sequences Value Calculate
1 RHWHWDFRR 0.0
2 RHWHWDHRR 0.0
3 RHWHWDFRK 0.01
4 RHWHWDHRK 0.01
5 RHWHWEFRR 0.01
6 RHWHWEHRR 0.01
7 RHWHWEFRK 0.02
8 RHWHWEHRK 0.02
9 RHWHPDHRR 0.07
10 RHWHPDFRR 0.07
11 RHWHPEFRR 0.08
12 RHWHPDFRK 0.08
13 RHWHPEHRR 0.08
14 RHWHPDHRK 0.08
15 RHWHPEFRK 0.09
16 RHWHPEHRK 0.09
17 RHWHWWFRR 0.13
18 RHWHWWHRR 0.13
19 RHWHWWFRK 0.14
20 RHWHWWHRK 0.14
21 RHWHWDFRW 0.17
22 RHWHWDHRW 0.17
23 RHWHWEFRW 0.18
24 RHWHWEHRW 0.18
25 RHWHMDHRR 0.19
26 RHWHMDFRR 0.19
27 RHWHPWFRR 0.2
28 RHWHMEFRR 0.2
29 RHWHMDFRK 0.2
30 RHWHPWHRR 0.2
31 RHWHMEHRR 0.2
32 RHWHMDHRK 0.2
33 RHWHPWFRK 0.21
34 RHWHMEFRK 0.21
35 RHWHPWHRK 0.21
36 RHWHMEHRK 0.21
37 RHWHPDHRW 0.24
38 RHWHPDFRW 0.24
39 RHWHPEFRW 0.25
40 RHWHPEHRW 0.25
41 RHWHWWFRW 0.3
42 RHWHWWHRW 0.3
43 RHWHMWFRR 0.32
44 RHWHMWHRR 0.32
45 RKWHWDHRR 0.33
46 RKWHWDFRR 0.33
47 RHWHWDYRR 0.33
48 RHWHMWFRK 0.33
49 RHWHMWHRK 0.33
50 RKWHWDHRK 0.34
51 RKWHWDFRK 0.34
52 RHWHWDYRK 0.34
53 RHWHWEYRR 0.34
54 RKWHWEFRR 0.34
55 RKWHWEHRR 0.34
56 RHWHWEYRK 0.35
57 RKWHWEFRK 0.35
58 RKWHWEHRK 0.35
59 RHWHMDFRW 0.36
60 RHWHMDHRW 0.36
61 RHWHPWFRW 0.37
62 RHWHMEFRW 0.37
63 RHWHPWHRW 0.37
64 RHWHMEHRW 0.37
65 RHWHPDYRR 0.4
66 RKWHPDHRR 0.4
67 RKWHPDFRR 0.4
68 RHWHPDYRK 0.41
69 RHWHPEYRR 0.41
70 RKWHPDHRK 0.41
71 RKWHPDFRK 0.41
72 RKWHPEHRR 0.41
73 RKWHPEFRR 0.41
74 RHWHPEYRK 0.42
75 RKWHPEHRK 0.42
76 RKWHPEFRK 0.42
77 RKWHWWFRR 0.45
78 RKWHWWHRR 0.46
79 RKWHWWFRK 0.46
80 RHWHWWYRR 0.46
81 RRWHWDHRR 0.47
82 RKWHWWHRK 0.47
83 YHWHWDFRR 0.47
84 RRWHWDFRR 0.47
85 RHWHWWYRK 0.47
86 RRWHWDHRK 0.48
87 YHWHWDHRR 0.48
88 YHWHWDFRK 0.48
89 RRWHWDFRK 0.48
90 YHWHWEFRR 0.49
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 RHWHWWFRR

6.91

-11.62

-4.71
2 RHWHWDFRK

6.91

-10.99

-4.08
3 RHWHMDFRR

7.11

-11.12

-4.01
4 RHWHWDFRW

7.08

-11.05

-3.97
5 RHWHWDHRW

7.05

-10.98

-3.93
6 RHWHPDFRK

6.68

-10.49

-3.81
7 RHWHWDFRR

6.94

-10.32

-3.38
8 RHWHMEFRR

7.14

-10.49

-3.35
9 RHWHWEFRW

6.68

-10.02

-3.34
10 RHWHWDHRR

7.65

-10.97

-3.32
11 RHWHWWFRK

6.71

-9.71

-3.0
12 RHWHPDFRR

7.51

-10.1

-2.59
13 RHWHPEHRR

6.51

-9.07

-2.56
14 RHWHPEFRK

6.59

-9.09

-2.5
15 RHWHWEFRR

6.85

-9.3

-2.45
16 RHWHWDHRK

7.46

-9.62

-2.16
17 RHWHPEHRK

6.87

-8.99

-2.12
18 RHWHWEFRK

6.68

-8.79

-2.11
19 RHWHPWHRR

7.5

-9.59

-2.09
20 RHWHPDHRR

7.32

-8.98

-1.66
21 RHWHMDHRR

7.39

-8.97

-1.58
22 RHWHPWFRR

6.74

-8.2

-1.46
23 RHWHWWHRR

7.39

-8.72

-1.33
24 RHWHPEFRR

6.49

-7.77

-1.28
25 RHWHWEHRK

6.97

-8.18

-1.21
26 RHWHPDHRK

7.05

-8.23

-1.18
27 RHWHWEHRR

7.88

-8.99

-1.11
28 RHWHMDFRK

5.98

-7.09

-1.11
29 RHWHWEHRW

7.24

-8.33

-1.09
30 RHWHWWHRK

6.77

-6.32

0.45

 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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