Predicted ligand sequences (modelled structure)


ADAN-name: BBC1_1FYN-18.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 10
poly-Ala
A
A
A
A
 A
G
 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 10.398 ΔGbinding 0.939
TOTAL
 11.337
Backbone Hb 0.000 Cis_bond 0.000
Sidechain Hb -0.000 Torsional clash 0.374
Van der Waals -3.967 Backbone clash 1.131
Electrostatics 0.397 Helix dipole 0.000
Solvation Polar 3.338 Water bridges -0.007
Solvation Hyd -6.213 Disulfide 0.000
VdW clashes 3.393 Electrost. Kon 0.493
Entropy sc 0.258 Part.cov.bonds 0.000
Entropy mc

2.874

 ΔGstability

74.344
       

Predicted ligand sequences for model [BBC1_1FYN-18.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).
 
  BBC1_1FYN-18.PDB  

(data)
# Predicted Sequences Value Calculate
1 FPPLRSNYAY 0.0
2 FPPLRSNYYY 0.05
3 FPPIRSNYAY 0.12
4 FPPLRSKYAY 0.14
5 FPPLPSNYAY 0.16
6 FPPIRSNYYY 0.17
7 FPPLRSRYAY 0.17
8 FPKLRSNYAY 0.17
9 FPPLRSKYYY 0.18
10 FPFLRSNYAY 0.19
11 FPPLRGNYAY 0.2
12 FPPLPSNYYY 0.21
13 FPPLRSRYYY 0.22
14 FPKLRSNYYY 0.22
15 FPFLRSNYYY 0.24
16 FPPLRGNYYY 0.25
17 FPPIRSKYAY 0.26
18 FPPIPSNYAY 0.28
19 FPPIRSRYAY 0.29
20 FPKIRSNYAY 0.29
21 FPPLPSKYAY 0.3
22 FPFIRSNYAY 0.31
23 FPPIRSKYYY 0.31
24 FPKLRSKYAY 0.31
25 FPPLKSNYAY 0.31
26 FPPIRGNYAY 0.32
27 FPFLRSKYAY 0.33
28 FPPIPSNYYY 0.33
29 FPPLPSRYAY 0.33
30 FPKLPSNYAY 0.33
31 FPPLRGKYAY 0.34
32 FPKIRSNYYY 0.34
33 FPPLPSKYYY 0.34
34 FPPIRSRYYY 0.34
35 FPFLPSNYAY 0.35
36 FPKLRSRYAY 0.35
37 FPKLRSKYYY 0.36
38 FPFIRSNYYY 0.36
39 FPPLPGNYAY 0.36
40 FPFLRSRYAY 0.36
41 FPPLKSNYYY 0.36
42 FPPLRGRYAY 0.37
43 FPKLRGNYAY 0.37
44 FPPIRGNYYY 0.37
45 FPFLRSKYYY 0.38
46 FPKLPSNYYY 0.38
47 FPPLRGKYYY 0.38
48 FPPLPSRYYY 0.38
49 FPFLRGNYAY 0.39
50 FPKLRSRYYY 0.39
51 FPFLPSNYYY 0.4
52 FPPLPGNYYY 0.41
53 FPFLRSRYYY 0.41
54 FPPLRGRYYY 0.42
55 FPKLRGNYYY 0.42
56 FPPIPSKYAY 0.42
57 FPPIKSNYAY 0.43
58 FPKIRSKYAY 0.43
59 FPFLRGNYYY 0.44
60 FPFIRSKYAY 0.45
61 FPPIPSRYAY 0.45
62 FPKIPSNYAY 0.45
63 FPPLKSKYAY 0.45
64 FPPIRGKYAY 0.46
65 FPFIPSNYAY 0.47
66 FPPIPSKYYY 0.47
67 FPKIRSRYAY 0.47
68 FPKLPSKYAY 0.47
69 FPPLRSNYSY 0.47
70 FPPIPGNYAY 0.48
71 FPKLKSNYAY 0.48
72 FPPIKSNYYY 0.48
73 FPKIRSKYYY 0.48
74 FPPLKSRYAY 0.48
75 FPPIRGRYAY 0.49
76 FPFLPSKYAY 0.49
77 FPKIRGNYAY 0.49
78 FPFIRSRYAY 0.49
79 FPPLKSKYYY 0.49
80 FPKLPSRYAY 0.5
81 FPPLPGKYAY 0.5
82 FPFLKSNYAY 0.5
83 FPFIRSKYYY 0.5
84 FPKIPSNYYY 0.5
85 FPPIPSRYYY 0.5
86 FPKLRGKYAY 0.51
87 FPPLKGNYAY 0.51
88 FPFIRGNYAY 0.51
89 FPPIRGKYYY 0.51
90 FPFIPSNYYY 0.52
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 FPPIRSNYYY

6.7

-10.84

-4.14
2 FPPLRGNYYY

6.34

-10.05

-3.71
3 FPPIRSKYAY

6.6

-10.02

-3.42
4 FPPLRSRYYY

8.71

-11.72

-3.01
5 FPKLRSNYYY

8.18

-10.96

-2.78
6 FPPLRSNYYY

8.46

-11.2

-2.74
7 FPPLRGNYAY

6.93

-9.59

-2.66
8 FPPIPSNYYY

7.77

-10.35

-2.58
9 FPPLRSKYYY

8.17

-10.65

-2.48
10 FPPIRGNYAY

6.86

-9.24

-2.38
11 FPPIRSKYYY

8.32

-10.65

-2.33
12 FPKLPSNYAY

7.79

-10.06

-2.27
13 FPFIRSNYAY

7.83

-9.85

-2.02
14 FPFLRSNYYY

8.85

-10.74

-1.89
15 FPPLRSNYAY

8.3

-10.11

-1.81
16 FPFLRSNYAY

8.36

-9.94

-1.58
17 FPPLRSRYAY

8.71

-10.27

-1.56
18 FPPLPSRYAY

8.13

-9.69

-1.56
19 FPKLRSKYAY

8.86

-10.36

-1.5
20 FPPIRSRYAY

8.41

-9.81

-1.4
21 FPPIRSNYAY

7.79

-9.07

-1.28
22 FPKIRSNYAY

7.61

-8.83

-1.22
23 FPKLRSNYAY

7.62

-8.81

-1.19
24 FPPLPSNYAY

7.54

-8.66

-1.12
25 FPPLKSNYAY

8.14

-9.22

-1.08
26 FPPIPSNYAY

8.44

-9.48

-1.04
27 FPFLRSKYAY

8.59

-9.58

-0.99
28 FPPLPSNYYY

7.92

-8.81

-0.89
29 FPPLPSKYAY

8.92

-9.42

-0.5
30 FPPLRSKYAY

9.12

-9.57

-0.45

 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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