Predicted ligand sequences (modelled structure)


ADAN-name: SHO1_2VKN-23.PDB (view again the scoring matrix)

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

position 1 2 3 4 5 6 7
poly-Ala
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 0.256 ΔGbinding -1.910
TOTAL
 -1.654
Backbone Hb -0.637 Cis_bond 0.000
Sidechain Hb -0.637 Torsional clash 0.335
Van der Waals -2.477 Backbone clash -0.000
Electrostatics -0.050 Helix dipole 0.000
Solvation Polar 2.861 Water bridges 0.007
Solvation Hyd -3.239 Disulfide 0.000
VdW clashes 0.170 Electrost. Kon -0.057
Entropy sc 0.431 Part.cov.bonds 0.000
Entropy mc

1.384

 ΔGstability

5.915
       

Predicted ligand sequences for model [SHO1_2VKN-23.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).
 
  SHO1_2VKN-23.PDB  

(data)
# Predicted Sequences Value Calculate
1 RKIRRWF 0.0
2 RKIRPWF 0.1
3 RDIRRWF 0.12
4 RPIRRWF 0.13
5 RKIRRRF 0.2
6 RDIRPWF 0.22
7 RPIRPWF 0.23
8 RKIRRWL 0.25
9 RKIRRYF 0.28
10 RKIRKWF 0.29
11 RKIRPRF 0.29
12 RDIRRRF 0.31
13 RPIRRRF 0.32
14 RKIRRWM 0.33
15 RKIRPWL 0.35
16 RDIRRWL 0.37
17 RPIRRWL 0.37
18 RKIRPYF 0.38
19 RDIRRYF 0.4
20 RKDRRWF 0.4
21 RDIRKWF 0.41
22 RDIRPRF 0.41
23 RPIRRYF 0.41
24 RPIRKWF 0.41
25 RPIRPRF 0.42
26 RKIRPWM 0.43
27 RKIRRRL 0.44
28 RDIRRWM 0.45
29 RPIRRWM 0.46
30 RPIRPWL 0.47
31 RDIRPWL 0.47
32 RKIRKRF 0.48
33 RDIRPYF 0.5
34 RKDRPWF 0.5
35 RPIRPYF 0.51
36 RDDRRWF 0.52
37 RKIRRRM 0.52
38 RPDRRWF 0.53
39 RKIRRYL 0.53
40 RKIRPRL 0.54
41 RKIRKWL 0.54
42 RPIRPWM 0.55
43 RDIRPWM 0.55
44 RDIRRRL 0.56
45 RPIRRRL 0.57
46 RKIRKYF 0.57
47 RDIRKRF 0.6
48 RKDRRRF 0.6
49 RPIRKRF 0.61
50 RKIRRYM 0.61
51 RKIRKWM 0.62
52 RDDRPWF 0.62
53 RKIRPRM 0.62
54 RKIRPYL 0.63
55 RPDRPWF 0.63
56 RDIRRRM 0.64
57 RPIRRRM 0.65
58 RDIRRYL 0.65
59 RKDRRWL 0.65
60 RDIRPRL 0.66
61 RDIRKWL 0.66
62 RPIRRYL 0.66
63 RPIRKWL 0.66
64 RPIRPRL 0.67
65 RKDRRYF 0.69
66 RKDRKWF 0.69
67 RDIRKYF 0.69
68 RKDRPRF 0.7
69 RPIRKYF 0.7
70 RKIRPYM 0.71
71 RDDRRRF 0.72
72 RPDRRRF 0.72
73 RKIRKRL 0.73
74 RDIRRYM 0.73
75 RKDRRWM 0.73
76 RDIRPRM 0.74
77 RDIRKWM 0.74
78 RPIRRYM 0.74
79 RPIRKWM 0.74
80 RDIRPYL 0.75
81 RPIRPRM 0.75
82 RKDRPWL 0.75
83 RPIRPYL 0.76
84 RDDRRWL 0.77
85 RKDRPYF 0.78
86 RPDRRWL 0.78
87 RDDRRYF 0.8
88 RKIRKRM 0.81
89 RPDRRYF 0.81
90 RDDRPRF 0.81
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 RDIRRWM

3.24

-8.91

-5.67
2 RDIRRWF

4.51

-9.65

-5.14
3 RKIRRYF

4.66

-9.74

-5.08
4 RDIRRRF

3.37

-8.25

-4.88
5 RPIRRRF

3.91

-8.63

-4.72
6 RPIRPRF

3.24

-7.57

-4.33
7 RDIRPWF

5.19

-9.48

-4.29
8 RKIRPWM

2.51

-6.65

-4.14
9 RPIRRWL

4.24

-8.28

-4.04
10 RKDRRWF

3.13

-7.13

-4.0
11 RPIRRWM

1.53

-5.41

-3.88
12 RKIRRWF

4.04

-7.88

-3.84
13 RPIRRWF

4.82

-8.61

-3.79
14 RPIRKWF

3.84

-7.53

-3.69
15 RKIRRWM

2.39

-6.06

-3.67
16 RDIRRWL

3.71

-7.36

-3.65
17 RPIRRYF

4.62

-8.27

-3.65
18 RKIRRRL

5.04

-8.65

-3.61
19 RDIRRYF

3.96

-7.41

-3.45
20 RKIRPWF

4.32

-7.68

-3.36
21 RDIRKWF

3.8

-7.12

-3.32
22 RKIRPWL

3.18

-6.29

-3.11
23 RKIRRRF

3.84

-6.84

-3.0
24 RKIRKWF

4.22

-7.18

-2.96
25 RPIRPWF

3.04

-5.94

-2.9
26 RKIRPYF

3.79

-6.64

-2.85
27 RKIRRWL

3.11

-5.93

-2.82
28 RDIRPRF

4.25

-6.98

-2.73
29 RKIRPRF

4.23

-6.78

-2.55
30 RPIRPWL

2.94

-5.04

-2.1

 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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