Predicted ligand sequences (modelled structure)


ADAN-name: SHO1_1QKX-22.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    

(Help)

Intraclash 8.145 ΔGbinding 0.374
TOTAL
 8.519
Backbone Hb 0.000 Cis_bond 0.000
Sidechain Hb 0.000 Torsional clash 0.326
Van der Waals -3.904 Backbone clash 0.644
Electrostatics 0.054 Helix dipole 0.000
Solvation Polar 4.036 Water bridges 0.000
Solvation Hyd -5.308 Disulfide 0.000
VdW clashes 2.361 Electrost. Kon -0.059
Entropy sc 0.712 Part.cov.bonds 0.000
Entropy mc

2.157

 ΔGstability

56.474
       

Predicted ligand sequences for model [SHO1_1QKX-22.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_1QKX-22.PDB  

(data)
# Predicted Sequences Value Calculate
1 MRDRPKP 0.0
2 MRDREKP 0.07
3 MRDRFKP 0.16
4 MRDRWKP 0.18
5 MRDRYKP 0.21
6 RRDRPKP 0.3
7 MRDRPMP 0.31
8 MRDRPKW 0.36
9 RRDREKP 0.37
10 MRDREMP 0.38
11 MRDRPKF 0.39
12 MRDRPKR 0.41
13 MRDREKW 0.43
14 MRDREKF 0.46
15 RRDRFKP 0.47
16 MRDRFMP 0.47
17 RRDRWKP 0.48
18 MRDREKR 0.48
19 MRDRWMP 0.48
20 RRDRYKP 0.51
21 MRDRYMP 0.52
22 MRDRFKW 0.53
23 MRDRWKW 0.54
24 MRDRFKF 0.56
25 MRDRWKF 0.57
26 MRDRPKM 0.58
27 MRDRFKR 0.58
28 MRDRYKW 0.58
29 MRDRWKR 0.59
30 MRDRYKF 0.6
31 RRDRPMP 0.61
32 MRDRYKR 0.63
33 MRDREKM 0.65
34 MRDRPMW 0.67
35 RRDRPKW 0.67
36 RRDREMP 0.68
37 RRDRPKF 0.69
38 MRDRPMF 0.7
39 MRDRPMR 0.72
40 RRDRPKR 0.72
41 RRDREKW 0.73
42 MRDREMW 0.74
43 MRDRFKM 0.75
44 MRDRWKM 0.76
45 RRDREKF 0.76
46 MRDREMF 0.77
47 RRDRFMP 0.77
48 RRDREKR 0.78
49 MRDREMR 0.79
50 RRDRWMP 0.79
51 MRDRYKM 0.8
52 RRDRYMP 0.82
53 RRDRFKW 0.83
54 RRDRWKW 0.84
55 MRDRFMW 0.84
56 MRDRWMW 0.85
57 RRDRFKF 0.86
58 MRDRFMF 0.86
59 RRDRWKF 0.87
60 RRDRYKW 0.88
61 RRDRFKR 0.88
62 MRDRWMF 0.88
63 MRDRYMW 0.88
64 RRDRWKR 0.89
65 MRDRFMR 0.89
66 MRDRPMM 0.89
67 RRDRPKM 0.89
68 MRDRWMR 0.9
69 RRDRYKF 0.91
70 MRDRYMF 0.91
71 RRDRYKR 0.93
72 MRDRYMR 0.93
73 RRDREKM 0.95
74 MRDREMM 0.96
75 RRDRPMW 0.97
76 RRDRPMF 1.0
77 RRDRPMR 1.02
78 RRDREMW 1.04
79 RRDRFKM 1.05
80 RRDRWKM 1.06
81 MRDRFMM 1.06
82 RRDREMF 1.07
83 MRDRWMM 1.07
84 RRDREMR 1.09
85 RRDRYKM 1.1
86 MRDRYMM 1.1
87 RRDRFMW 1.14
88 RRDRWMW 1.15
89 RRDRFMF 1.17
90 RRDRWMF 1.18
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 MRDRWMP

8.39

-6.93

1.46
2 MRDREMP

7.72

-6.05

1.67
3 MRDRFKR

7.88

-5.63

2.25
4 MRDRPMP

8.22

-5.86

2.36
5 MRDREKF

8.29

-5.72

2.57
6 MRDRWKP

8.55

-5.77

2.78
7 MRDRWKR

7.79

-4.83

2.96
8 MRDRWKW

7.4

-4.42

2.98
9 MRDREKP

8.09

-4.82

3.27
10 MRDRWKF

9.59

-6.24

3.35
11 MRDRYMP

8.03

-4.52

3.51
12 MRDRYKW

8.07

-4.51

3.56
13 MRDREKW

7.14

-3.56

3.58
14 MRDRFKW

8.19

-4.48

3.71
15 MRDRFMP

9.87

-6.14

3.73
16 MRDRPKF

8.94

-5.15

3.79
17 MRDRPKW

8.05

-4.05

4.0
18 MRDRFKF

8.75

-4.55

4.2
19 RRDRFKP

7.99

-3.68

4.31
20 MRDRFKP

9.12

-4.67

4.45
21 MRDRPKP

7.26

-2.81

4.45
22 MRDRPKM

8.14

-3.64

4.5
23 RRDRPKP

8.2

-3.62

4.58
24 MRDREKR

8.32

-3.64

4.68
25 RRDRYKP

8.3

-3.59

4.71
26 MRDRYKP

9.31

-4.51

4.8
27 MRDRPKR

8.17

-3.22

4.95
28 MRDRYKF

8.16

-3.14

5.02
29 RRDREKP

8.54

-3.45

5.09
30 RRDRWKP

8.62

-3.35

5.27

 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.

  Comments or questions on the site? Send a mail to adandatabase@umh.es                                                             DISCLAIMER