Predicted ligand sequences (modelled structure)


ADAN-name: SHO1_1QKX-14.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
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 20.011 ΔGbinding 4.710
TOTAL
 24.721
Backbone Hb -0.637 Cis_bond 0.000
Sidechain Hb -0.637 Torsional clash 0.296
Van der Waals -5.002 Backbone clash 0.190
Electrostatics 0.383 Helix dipole 0.000
Solvation Polar 5.326 Water bridges 0.000
Solvation Hyd -7.148 Disulfide 0.000
VdW clashes 7.631 Electrost. Kon 0.388
Entropy sc 0.590 Part.cov.bonds 0.000
Entropy mc

3.520

 ΔGstability

69.285
       

Predicted ligand sequences for model [SHO1_1QKX-14.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-14.PDB  

(data)
# Predicted Sequences Value Calculate
1 PWFMIRYLL 0.0
2 PWRMIRYLL 0.03
3 PWWMIRYLL 0.05
4 PWFIIRYLL 0.08
5 PGFMIRYLL 0.09
6 PWFMIRWLL 0.1
7 PWRIIRYLL 0.11
8 PGRMIRYLL 0.12
9 PWRMIRWLL 0.13
10 PWWIIRYLL 0.13
11 PWFKIRYLL 0.14
12 PGWMIRYLL 0.14
13 PWWMIRWLL 0.15
14 PWRKIRYLL 0.16
15 PWFMIRYFL 0.16
16 PGFIIRYLL 0.17
17 PWWKIRYLL 0.18
18 PWFIIRWLL 0.18
19 PWRMIRYFL 0.19
20 PGFMIRWLL 0.2
21 PGRIIRYLL 0.2
22 PWWMIRYFL 0.21
23 PWRIIRWLL 0.21
24 PGRMIRWLL 0.22
25 PGWIIRYLL 0.22
26 PWWIIRWLL 0.23
27 PGFKIRYLL 0.23
28 PWFIIRYFL 0.24
29 PGWMIRWLL 0.24
30 PWFKIRWLL 0.24
31 PGFMIRYFL 0.25
32 PGRKIRYLL 0.26
33 PWFMIRWFL 0.26
34 PWRKIRWLL 0.27
35 PWRIIRYFL 0.27
36 PWFMVRYLL 0.27
37 PGRMIRYFL 0.28
38 PGFIIRWLL 0.28
39 PWFMIRYIL 0.28
40 PGWKIRYLL 0.28
41 PWFMIRMLL 0.28
42 PWWKIRWLL 0.28
43 PWWIIRYFL 0.29
44 PWRMIRWFL 0.29
45 PGWMIRYFL 0.3
46 PGRIIRWLL 0.3
47 PWRMIRYIL 0.3
48 PWFKIRYFL 0.3
49 PWRMVRYLL 0.3
50 PWRMIRMLL 0.31
51 PWWMIRWFL 0.31
52 PWWMVRYLL 0.32
53 PWWMIRYIL 0.32
54 PGWIIRWLL 0.32
55 PWRKIRYFL 0.32
56 PWWMIRMLL 0.33
57 PGFKIRWLL 0.33
58 PGFIIRYFL 0.33
59 PWWKIRYFL 0.34
60 PWFIIRWFL 0.34
61 PWFIVRYLL 0.35
62 PGRKIRWLL 0.36
63 PGRIIRYFL 0.36
64 PGFMIRWFL 0.36
65 PGFMVRYLL 0.36
66 PWFIIRYIL 0.36
67 PWFIIRMLL 0.37
68 PGFMIRYIL 0.37
69 PWRIIRWFL 0.37
70 PWFMVRWLL 0.37
71 PGWIIRYFL 0.38
72 PWFMIRWIL 0.38
73 PWRIVRYLL 0.38
74 PGFMIRMLL 0.38
75 PGWKIRWLL 0.38
76 PGRMIRWFL 0.38
77 PWRIIRYIL 0.39
78 PGFKIRYFL 0.39
79 PWRIIRMLL 0.39
80 PWWIIRWFL 0.39
81 PGRMVRYLL 0.39
82 PWWIVRYLL 0.4
83 PGRMIRMLL 0.4
84 PGRMIRYIL 0.4
85 PWFKIRWFL 0.4
86 PWRMVRWLL 0.4
87 PGWMIRWFL 0.4
88 PGWMVRYLL 0.41
89 PWWIIRYIL 0.41
90 PWFKVRYLL 0.41
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 PWRMIRYLL

10.48

-8.37

2.11
2 PWWMIRYLL

10.77

-8.53

2.24
3 PWFMIRYLL

10.71

-7.78

2.93
4 PWRMIRWLL

9.6

-6.48

3.12
5 PGFMIRYLL

10.37

-6.76

3.61
6 PGWIIRYLL

10.45

-6.78

3.67
7 PWRIIRWLL

10.03

-6.29

3.74
8 PGFKIRYLL

9.48

-5.63

3.85
9 PWWMIRYFL

11.6

-7.66

3.94
10 PWRIIRYLL

9.72

-5.64

4.08
11 PWFMIRWLL

11.57

-7.44

4.13
12 PWWMIRWLL

10.45

-6.29

4.16
13 PGFMIRWLL

10.03

-5.86

4.17
14 PGFIIRYLL

10.16

-5.95

4.21
15 PWWIIRYLL

10.26

-6.02

4.24
16 PWRMIRYFL

10.45

-6.07

4.38
17 PGRMIRWLL

11.03

-6.57

4.46
18 PWFMIRYFL

11.89

-7.39

4.5
19 PWFKIRWLL

10.26

-5.74

4.52
20 PWFIIRWLL

11.65

-7.1

4.55
21 PGWMIRWLL

11.39

-6.84

4.55
22 PGRIIRYLL

10.94

-6.38

4.56
23 PWFIIRYLL

9.66

-4.91

4.75
24 PWFKIRYLL

10.5

-5.67

4.83
25 PWWIIRWLL

10.35

-5.5

4.85
26 PGWMIRYLL

10.1

-5.21

4.89
27 PGRMIRYLL

9.43

-4.53

4.9
28 PWWKIRYLL

9.78

-4.74

5.04
29 PWFIIRYFL

11.26

-5.35

5.91
30 PWRKIRYLL

11.7

-4.94

6.76

 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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