Predicted ligand sequences (modelled structure)


ADAN-name: SHO1_1QKX-13.PDB (view again the scoring matrix)

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

position 1 2 3 4 5 6 7 8
poly-Ala
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    

(Help)

Intraclash 10.009 ΔGbinding 3.815
TOTAL
 13.824
Backbone Hb -1.525 Cis_bond 0.000
Sidechain Hb -1.525 Torsional clash 0.574
Van der Waals -3.137 Backbone clash 0.011
Electrostatics 0.262 Helix dipole 0.000
Solvation Polar 3.302 Water bridges -0.011
Solvation Hyd -4.130 Disulfide 0.000
VdW clashes 5.572 Electrost. Kon 0.330
Entropy sc 0.487 Part.cov.bonds 0.000
Entropy mc

3.616

 ΔGstability

62.438
       

Predicted ligand sequences for model [SHO1_1QKX-13.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-13.PDB  

(data)
# Predicted Sequences Value Calculate
1 RPKKNPRE 0.0
2 RPRKNPRE 0.01
3 RPPKNPRE 0.03
4 RPFKNPRE 0.07
5 RPEKNPRE 0.08
6 RPRKNMRE 0.24
7 RPKKNMRE 0.24
8 RPPKNMRE 0.26
9 RPFKNMRE 0.3
10 RPEKNMRE 0.32
11 RPKKNFRE 0.32
12 RPRKNFRE 0.33
13 RPKKNWRE 0.35
14 RPRKNWRE 0.35
15 RPPKNFRE 0.35
16 RPPKNWRE 0.37
17 RPFKNFRE 0.39
18 RPEKNFRE 0.4
19 RPKKNYRE 0.4
20 RPFKNWRE 0.41
21 RPRKNYRE 0.41
22 RPEKNWRE 0.42
23 RPPKNYRE 0.43
24 RPFKNYRE 0.47
25 RPEKNYRE 0.48
26 RPKRNPRE 0.98
27 RPRRNPRE 0.99
28 RPPRNPRE 1.01
29 RPFRNPRE 1.05
30 RPERNPRE 1.06
31 RPKRNMRE 1.22
32 RPRRNMRE 1.22
33 RPPRNMRE 1.24
34 RPFRNMRE 1.28
35 RPERNMRE 1.3
36 RPKRNFRE 1.3
37 RPRRNFRE 1.31
38 RPKRNWRE 1.33
39 RPPRNFRE 1.33
40 RPRRNWRE 1.33
41 WPKKNPRE 1.35
42 WPRKNPRE 1.35
43 RPPRNWRE 1.35
44 RPFRNFRE 1.37
45 WPPKNPRE 1.37
46 RPKRNYRE 1.38
47 RPERNFRE 1.38
48 RPRRNYRE 1.39
49 RPFRNWRE 1.39
50 WPFKNPRE 1.41
51 RPERNWRE 1.41
52 RPPRNYRE 1.41
53 WPEKNPRE 1.43
54 RPFRNYRE 1.45
55 RPERNYRE 1.46
56 WPKKNMRE 1.58
57 WPRKNMRE 1.59
58 WPPKNMRE 1.61
59 WPFKNMRE 1.65
60 WPEKNMRE 1.66
61 WPKKNFRE 1.67
62 WPRKNFRE 1.67
63 WPPKNFRE 1.69
64 WPRKNWRE 1.7
65 WPKKNWRE 1.7
66 WPPKNWRE 1.72
67 WPFKNFRE 1.73
68 WPEKNFRE 1.75
69 WPRKNYRE 1.75
70 WPKKNYRE 1.75
71 WPFKNWRE 1.76
72 WPPKNYRE 1.77
73 WPEKNWRE 1.77
74 WPFKNYRE 1.81
75 WPEKNYRE 1.83
76 WPRRNPRE 2.33
77 WPKRNPRE 2.33
78 WPPRNPRE 2.35
79 WPFRNPRE 2.4
80 WPERNPRE 2.41
81 WPRRNMRE 2.57
82 WPKRNMRE 2.57
83 WPPRNMRE 2.59
84 WPFRNMRE 2.63
85 WPERNMRE 2.64
86 WPKRNFRE 2.65
87 WPRRNFRE 2.65
88 WPPRNFRE 2.67
89 WPRRNWRE 2.68
90 WPKRNWRE 2.68
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 RPPKNYRE

8.61

-10.41

-1.8
2 RPPKNWRE

8.61

-9.49

-0.88
3 RPFKNWRE

8.61

-9.35

-0.74
4 RPPKNPRE

8.76

-9.5

-0.74
5 RPRRNPRE

9.37

-9.95

-0.58
6 RPKRNPRE

8.98

-9.48

-0.5
7 RPFKNPRE

7.93

-8.31

-0.38
8 RPKKNMRE

9.84

-10.2

-0.36
9 RPPKNMRE

8.59

-8.84

-0.25
10 RPERNPRE

9.56

-9.75

-0.19
11 RPPRNPRE

8.65

-8.73

-0.08
12 RPEKNYRE

8.32

-8.38

-0.06
13 RPKKNPRE

8.66

-8.71

-0.05
14 RPRKNPRE

8.66

-8.7

-0.04
15 RPEKNMRE

8.5

-8.51

-0.01
16 RPEKNFRE

9.09

-9.1

-0.01
17 RPKKNYRE

8.84

-8.75

0.09
18 RPFRNPRE

9.3

-9.14

0.16
19 RPRKNFRE

7.94

-7.73

0.21
20 RPEKNWRE

8.26

-8.0

0.26
21 RPFKNFRE

8.21

-7.79

0.42
22 RPKKNFRE

8.48

-8.02

0.46
23 RPFKNYRE

10.39

-9.68

0.71
24 RPRKNYRE

8.64

-7.73

0.91
25 RPKKNWRE

8.44

-7.29

1.15
26 RPRKNWRE

10.34

-8.73

1.61
27 RPPKNFRE

10.63

-8.96

1.67
28 RPRKNMRE

10.59

-8.87

1.72
29 RPEKNPRE

9.22

-7.5

1.72
30 RPFKNMRE

8.76

-6.75

2.01

 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