Predicted ligand sequences (modelled structure)


ADAN-name: SHO1_1QKX-19.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 A A
A
 A
G
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 12.549 ΔGbinding 4.623
TOTAL
 17.172
Backbone Hb 0.000 Cis_bond 0.000
Sidechain Hb 0.000 Torsional clash 0.240
Van der Waals -5.396 Backbone clash 0.105
Electrostatics 0.439 Helix dipole 0.000
Solvation Polar 5.599 Water bridges -0.031
Solvation Hyd -7.821 Disulfide 0.000
VdW clashes 7.006 Electrost. Kon 0.344
Entropy sc 0.711 Part.cov.bonds 0.000
Entropy mc

3.532

 ΔGstability

69.819
       

Predicted ligand sequences for model [SHO1_1QKX-19.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-19.PDB  

(data)
# Predicted Sequences Value Calculate
1 RDRRIGRGR 0.0
2 RDRRDGRGR 0.03
3 RDKRIGRGR 0.07
4 RDKRDGRGR 0.1
5 KDRRIGRGR 0.14
6 RRRRIGRGR 0.16
7 RDRRIGRGK 0.16
8 KDRRDGRGR 0.18
9 RRRRDGRGR 0.19
10 RDRRDGRGK 0.19
11 RDRRFGRGR 0.19
12 KDKRIGRGR 0.21
13 RRKRIGRGR 0.23
14 RDKRIGRGK 0.23
15 RDFRIGRGR 0.23
16 KDKRDGRGR 0.24
17 RRKRDGRGR 0.26
18 RMRRIGRGR 0.26
19 RDFRDGRGR 0.26
20 RDKRFGRGR 0.26
21 RDKRDGRGK 0.26
22 RMRRDGRGR 0.29
23 KDRRIGRGK 0.3
24 KRRRIGRGR 0.3
25 RMKRIGRGR 0.32
26 RRRRIGRGK 0.32
27 KRRRDGRGR 0.34
28 KDRRFGRGR 0.34
29 KDRRDGRGK 0.34
30 RRRRDGRGK 0.35
31 RRRRFGRGR 0.35
32 RDRRFGRGK 0.35
33 RMKRDGRGR 0.36
34 KDFRIGRGR 0.37
35 KDKRIGRGK 0.37
36 KRKRIGRGR 0.37
37 RRKRIGRGK 0.39
38 RDFRIGRGK 0.39
39 RRFRIGRGR 0.39
40 NDRRIGRGR 0.4
41 KDKRFGRGR 0.4
42 KDKRDGRGK 0.4
43 KDFRDGRGR 0.4
44 KMRRIGRGR 0.4
45 KRKRDGRGR 0.4
46 RRFRDGRGR 0.42
47 RRKRFGRGR 0.42
48 RRKRDGRGK 0.42
49 RMRRIGRGK 0.42
50 RDFRDGRGK 0.42
51 RDFRFGRGR 0.42
52 RDKRFGRGK 0.42
53 KMRRDGRGR 0.43
54 NDRRDGRGR 0.44
55 RDRKIGRGR 0.44
56 RMRRDGRGK 0.45
57 RMRRFGRGR 0.45
58 KRRRIGRGK 0.46
59 NDKRIGRGR 0.47
60 KMKRIGRGR 0.47
61 RMKRIGRGK 0.48
62 RDRKDGRGR 0.48
63 RMFRIGRGR 0.48
64 KMKRDGRGR 0.5
65 NDKRDGRGR 0.5
66 KRRRFGRGR 0.5
67 KRRRDGRGK 0.5
68 KDRRFGRGK 0.5
69 RRRRFGRGK 0.51
70 RDKKIGRGR 0.51
71 RMKRFGRGR 0.52
72 RMKRDGRGK 0.52
73 RMFRDGRGR 0.52
74 KRKRIGRGK 0.53
75 KRFRIGRGR 0.53
76 KDFRIGRGK 0.53
77 RDKKDGRGR 0.54
78 RRFRIGRGK 0.55
79 NDRRIGRGK 0.56
80 NRRRIGRGR 0.56
81 KDKRFGRGK 0.56
82 KRKRFGRGR 0.56
83 KMRRIGRGK 0.56
84 KDFRFGRGR 0.56
85 KDFRDGRGK 0.56
86 KRKRDGRGK 0.56
87 KRFRDGRGR 0.56
88 KDRKIGRGR 0.58
89 RRFRDGRGK 0.58
90 RRKRFGRGK 0.58
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 RDFRDGRGR

9.9

-7.96

1.94
2 RRKRDGRGR

9.84

-7.82

2.02
3 KRRRIGRGR

11.12

-9.05

2.07
4 KRRRDGRGR

9.75

-7.65

2.1
5 RRRRIGRGR

10.23

-7.68

2.55
6 RDKRIGRGR

10.56

-7.94

2.62
7 RMRRDGRGR

9.8

-6.95

2.85
8 RMRRIGRGR

10.07

-7.21

2.86
9 RDRRDGRGR

11.35

-8.21

3.14
10 RMKRIGRGR

11.41

-8.17

3.24
11 RRRRDGRGR

10.47

-7.05

3.42
12 RRKRIGRGR

9.37

-5.94

3.43
13 RDKRIGRGK

11.42

-7.71

3.71
14 KDKRIGRGR

9.34

-5.57

3.77
15 KDRRDGRGR

12.09

-8.3

3.79
16 RDRRIGRGK

9.43

-5.54

3.89
17 RDRRIGRGR

10.6

-6.59

4.01
18 RDFRIGRGR

9.39

-5.35

4.04
19 RDKRFGRGR

11.08

-6.98

4.1
20 RDKRDGRGR

10.24

-6.1

4.14
21 KDRRDGRGK

9.73

-5.44

4.29
22 KDKRDGRGR

10.93

-6.48

4.45
23 KDRRIGRGR

10.81

-6.13

4.68
24 RDRRDGRGK

10.76

-5.89

4.87
25 RRRRIGRGK

11.97

-6.98

4.99
26 RRRRDGRGK

10.7

-5.66

5.04
27 RDRRFGRGR

11.09

-6.02

5.07
28 RDKRDGRGK

10.27

-4.94

5.33
29 KDRRFGRGR

11.53

-5.33

6.2
30 KDRRIGRGK

11.01

-4.09

6.92

 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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