Predicted ligand sequences (modelled structure)


ADAN-name: CYK3_1QCF-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    

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Intraclash 6.700 ΔGbinding 0.552
TOTAL
 7.252
Backbone Hb -1.275 Cis_bond 0.000
Sidechain Hb -1.275 Torsional clash 0.614
Van der Waals -3.360 Backbone clash 0.000
Electrostatics -0.052 Helix dipole 0.000
Solvation Polar 3.375 Water bridges -0.053
Solvation Hyd -4.566 Disulfide 0.000
VdW clashes 4.282 Electrost. Kon -0.140
Entropy sc 1.044 Part.cov.bonds 0.000
Entropy mc

1.957

 ΔGstability

41.365
       

Predicted ligand sequences for model [CYK3_1QCF-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).
 
  CYK3_1QCF-13.PDB  

(data)
# Predicted Sequences Value Calculate
1 REPIPPFW 0.0
2 REFIPPFW 0.17
3 REPIPKFW 0.18
4 REPIPPWW 0.19
5 REYIPPFW 0.2
6 REPIPRFW 0.21
7 REPIPFFW 0.21
8 REPIPEFW 0.23
9 RERIPPFW 0.28
10 RELIPPFW 0.29
11 REFIPKFW 0.36
12 REFIPPWW 0.37
13 REPIPKWW 0.38
14 REFIPRFW 0.38
15 REFIPFFW 0.38
16 REYIPKFW 0.38
17 REFIPEFW 0.4
18 REPIPRWW 0.4
19 REYIPPWW 0.4
20 REPIPFWW 0.4
21 REYIPRFW 0.41
22 REYIPFFW 0.41
23 REPIPEWW 0.42
24 REYIPEFW 0.43
25 RERIPKFW 0.46
26 REPINPFW 0.46
27 RELIPKFW 0.47
28 RERIPPWW 0.47
29 RELIPPWW 0.48
30 RERIPRFW 0.48
31 RERIPFFW 0.49
32 RELIPFFW 0.5
33 RELIPRFW 0.5
34 RERIPEFW 0.51
35 RELIPEFW 0.52
36 REFIPKWW 0.55
37 REFIPFWW 0.58
38 REFIPRWW 0.58
39 REYIPKWW 0.58
40 REFIPEWW 0.6
41 REYIPRWW 0.6
42 REYIPFWW 0.61
43 REYIPEWW 0.63
44 REPINKFW 0.64
45 REFINPFW 0.64
46 RERIPKWW 0.65
47 REPINPWW 0.66
48 RELIPKWW 0.67
49 REYINPFW 0.67
50 REPINFFW 0.67
51 REPINRFW 0.67
52 RERIPFWW 0.68
53 RERIPRWW 0.68
54 RELIPRWW 0.69
55 REPINEFW 0.69
56 RELIPFWW 0.69
57 RERIPEWW 0.7
58 RELIPEWW 0.71
59 RERINPFW 0.74
60 RELINPFW 0.75
61 REFINKFW 0.82
62 REFINPWW 0.83
63 REPINKWW 0.84
64 REFINRFW 0.84
65 REFINFFW 0.85
66 REYINKFW 0.85
67 REPINRWW 0.86
68 REYINPWW 0.86
69 REFINEFW 0.87
70 REYINRFW 0.87
71 REPINFWW 0.87
72 REYINFFW 0.88
73 REPINEWW 0.89
74 REYINEFW 0.9
75 RERINKFW 0.92
76 RERINPWW 0.93
77 RELINKFW 0.94
78 RERINRFW 0.95
79 RELINPWW 0.95
80 RERINFFW 0.95
81 RELINFFW 0.96
82 RELINRFW 0.96
83 RERINEFW 0.97
84 RELINEFW 0.98
85 REFINKWW 1.01
86 REFINRWW 1.04
87 REFINFWW 1.04
88 REYINKWW 1.04
89 REFINEWW 1.06
90 REYINRWW 1.07
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 REYIPEFW

2.51

-11.22

-8.71
2 REPIPRWW

2.58

-10.91

-8.33
3 REPIPFFW

2.93

-11.16

-8.23
4 REFIPFFW

3.05

-11.01

-7.96
5 REFIPPFW

3.18

-11.11

-7.93
6 REPIPPFW

4.52

-12.44

-7.92
7 REYIPPFW

2.96

-10.86

-7.9
8 RELIPKFW

2.87

-10.74

-7.87
9 REPIPKFW

3.11

-10.95

-7.84
10 REFIPEFW

3.0

-10.75

-7.75
11 REPIPEFW

2.64

-10.18

-7.54
12 REPIPRFW

3.2

-10.6

-7.4
13 REYIPPWW

2.46

-9.82

-7.36
14 RERIPKFW

3.37

-10.5

-7.13
15 REPIPKWW

2.55

-9.66

-7.11
16 RERIPPFW

2.94

-9.79

-6.85
17 RELIPPWW

2.49

-9.24

-6.75
18 REPIPFWW

2.35

-8.88

-6.53
19 RERIPPWW

3.11

-9.45

-6.34
20 RELIPPFW

4.33

-10.65

-6.32
21 REFIPKFW

4.27

-10.56

-6.29
22 REPINPFW

5.43

-11.7

-6.27
23 REYIPKFW

3.11

-9.33

-6.22
24 REYIPRFW

2.97

-9.02

-6.05
25 REFIPRFW

3.0

-8.93

-5.93
26 REPIPPWW

2.72

-8.42

-5.7
27 RERIPRFW

4.42

-10.11

-5.69
28 REYIPFFW

3.62

-8.96

-5.34
29 REFIPPWW

2.6

-7.94

-5.34
30 REPIPEWW

2.79

-7.59

-4.8

 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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