Predicted ligand sequences (modelled structure)


ADAN-name: LSB3_CKB-OOT-20.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 1.739 ΔGbinding 0.197
TOTAL
 1.936
Backbone Hb -0.637 Cis_bond 0.000
Sidechain Hb -0.638 Torsional clash 0.152
Van der Waals -4.048 Backbone clash 0.145
Electrostatics 0.489 Helix dipole 0.000
Solvation Polar 3.698 Water bridges -0.014
Solvation Hyd -5.904 Disulfide 0.000
VdW clashes 2.531 Electrost. Kon 0.515
Entropy sc 0.769 Part.cov.bonds 0.000
Entropy mc

3.283

 ΔGstability

17.933
       

Predicted ligand sequences for model [LSB3_CKB-OOT-20.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).
 
  LSB3_CKB-OOT-20.PDB  

(data)
# Predicted Sequences Value Calculate
1 FRRRHGFSG 0.0
2 FRRRHGFSR 0.04
3 FRFRHGFSG 0.05
4 FRYRHGFSG 0.06
5 FRRRHGWSG 0.06
6 FRFRHGFSR 0.09
7 FRYRHGFSR 0.1
8 FRRRHGWSR 0.1
9 FRFRHGWSG 0.11
10 FRRRHGFWG 0.12
11 FRYRHGWSG 0.12
12 FRFRHGWSR 0.15
13 FRYRHGWSR 0.16
14 FRRRHGFWR 0.17
15 FRFRHGFWG 0.17
16 FRRRHGWWG 0.18
17 FRYRHGFWG 0.18
18 NRRRHGFSG 0.2
19 FRYRHGFWR 0.22
20 FRFRHGFWR 0.22
21 FRRRHGWWR 0.23
22 FRFRHGWWG 0.23
23 FRYRHGWWG 0.24
24 NRRRHGFSR 0.24
25 NRYRHGFSG 0.25
26 NRFRHGFSG 0.25
27 NRRRHGWSG 0.26
28 FRRRMGFSG 0.27
29 RRRRHGFSG 0.27
30 FRYRHGWWR 0.28
31 FRFRHGWWR 0.28
32 NRFRHGFSR 0.29
33 NRRRHGWSR 0.3
34 NRYRHGFSR 0.3
35 FRRRFGFSG 0.31
36 NRFRHGWSG 0.31
37 RRRRHGFSR 0.31
38 NRYRHGWSG 0.31
39 FRRRHGRSG 0.32
40 FRRRMGFSR 0.32
41 RRFRHGFSG 0.32
42 NRRRHGFWG 0.32
43 RRYRHGFSG 0.32
44 FRFRMGFSG 0.32
45 RRRRHGWSG 0.32
46 FRRRHGFSM 0.32
47 FRRRMGWSG 0.33
48 FRYRMGFSG 0.33
49 FRRRFGFSR 0.35
50 NRFRHGWSR 0.35
51 RRFRHGFSR 0.36
52 NRRRHGFWR 0.36
53 NRYRHGWSR 0.36
54 FRFRFGFSG 0.36
55 FRRRHGRSR 0.37
56 NRFRHGFWG 0.37
57 FRYRFGFSG 0.37
58 FRFRMGFSR 0.37
59 FRRRFGWSG 0.37
60 RRYRHGFSR 0.37
61 FRYRMGFSR 0.37
62 FRFRHGFSM 0.37
63 FRRMHGFSG 0.37
64 RRRRHGWSR 0.37
65 NRRRHGWWG 0.38
66 NRYRHGFWG 0.38
67 FRYRHGFSM 0.38
68 RRFRHGWSG 0.38
69 FRFRMGWSG 0.38
70 FRFRHGRSG 0.38
71 FRYRHGRSG 0.38
72 FRRRMGWSR 0.38
73 RRYRHGWSG 0.38
74 FRRRHGWSM 0.38
75 RRRRHGFWG 0.39
76 FRYRMGWSG 0.39
77 FRRRMGFWG 0.4
78 NRFRHGFWR 0.41
79 FRYRFGFSR 0.41
80 FRRRFGWSR 0.41
81 FRRMHGFSR 0.41
82 FRFRFGFSR 0.41
83 FRFRFGWSG 0.42
84 NRRRHGWWR 0.42
85 NRYRHGFWR 0.42
86 RRFRHGWSR 0.42
87 FRFRHGRSR 0.42
88 FRYRHGRSR 0.42
89 FRFMHGFSG 0.42
90 RRYRHGWSR 0.42
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 FRRRHGFWR

2.37

-5.91

-3.54
2 FRFRHGFWG

1.86

-5.23

-3.37
3 FRYRHGWWG

1.81

-5.17

-3.36
4 FRYRHGFWG

1.98

-5.25

-3.27
5 FRRRHGWWG

2.02

-5.19

-3.17
6 FRRRHGFWG

1.73

-4.82

-3.09
7 FRFRHGFWR

1.98

-4.95

-2.97
8 FRRRMGFSG

1.82

-4.67

-2.85
9 FRRRHGWSR

1.96

-4.75

-2.79
10 FRRRHGFSG

2.11

-4.87

-2.76
11 FRFRHGWSR

2.4

-5.15

-2.75
12 FRRRHGWSG

1.95

-4.6

-2.65
13 FRYRHGFSG

1.96

-4.55

-2.59
14 NRRRHGWSG

1.77

-4.25

-2.48
15 RRRRHGFSG

2.09

-4.55

-2.46
16 FRRRHGWWR

2.71

-5.11

-2.4
17 FRFRHGFSR

2.16

-4.49

-2.33
18 FRFRHGFSG

1.88

-4.13

-2.25
19 FRFRHGWWG

1.78

-3.97

-2.19
20 FRYRHGFWR

2.44

-4.63

-2.19
21 FRYRHGWSR

2.4

-4.52

-2.12
22 FRYRHGFSR

2.46

-4.55

-2.09
23 FRYRHGWWR

2.83

-4.91

-2.08
24 NRYRHGFSG

1.77

-3.83

-2.06
25 FRYRHGWSG

2.15

-4.11

-1.96
26 NRRRHGFSR

2.33

-4.25

-1.92
27 FRRRHGFSR

2.04

-3.94

-1.9
28 NRRRHGFSG

2.01

-3.7

-1.69
29 NRFRHGFSG

1.92

-3.61

-1.69
30 FRFRHGWSG

2.68

-3.67

-0.99

 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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