Predicted ligand sequences (modelled structure)


ADAN-name: CYK3_1QCF-16.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 8.058 ΔGbinding 3.885
TOTAL
 11.943
Backbone Hb 0.000 Cis_bond 0.000
Sidechain Hb 0.000 Torsional clash 0.374
Van der Waals -3.881 Backbone clash 0.416
Electrostatics -0.003 Helix dipole 0.000
Solvation Polar 3.565 Water bridges -0.077
Solvation Hyd -5.877 Disulfide 0.000
VdW clashes 6.388 Electrost. Kon -0.034
Entropy sc 0.319 Part.cov.bonds 0.000
Entropy mc

3.110

 ΔGstability

46.518
       

Predicted ligand sequences for model [CYK3_1QCF-16.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-16.PDB  

(data)
# Predicted Sequences Value Calculate
1 RPPIRSWWF 0.0
2 RPFIRSWWF 0.14
3 RPPIRSWHF 0.17
4 RPDIRSWWF 0.2
5 RPEIRSWWF 0.2
6 RPPIRGWWF 0.24
7 RPPIRSWFF 0.27
8 RPFIRSWHF 0.3
9 RPEIRSWHF 0.36
10 RPDIRSWHF 0.37
11 RPFIRGWWF 0.38
12 RPPIRSWWW 0.38
13 RPFIRSWFF 0.4
14 RPPIRGWHF 0.41
15 FPPIRSWWF 0.42
16 RPEIRGWWF 0.44
17 RPDIRGWWF 0.45
18 RPDIRSWFF 0.47
19 RPEIRSWFF 0.47
20 RPPIRGWFF 0.51
21 RPFIRSWWW 0.51
22 RPPIRSWHW 0.54
23 FPFIRSWWF 0.55
24 RPFIRGWHF 0.55
25 RPEIRSWWW 0.57
26 RPDIRSWWW 0.58
27 FPPIRSWHF 0.59
28 RPEIRGWHF 0.61
29 RPDIRGWHF 0.61
30 FPDIRSWWF 0.62
31 RPPIRGWWW 0.62
32 FPEIRSWWF 0.62
33 RPPIRSWFW 0.65
34 RPFIRGWFF 0.65
35 FPPIRGWWF 0.66
36 RPFIRSWHW 0.68
37 FPPIRSWFF 0.69
38 RPEIRGWFF 0.71
39 FPFIRSWHF 0.72
40 RPDIRGWFF 0.72
41 RPEIRSWHW 0.74
42 RPDIRSWHW 0.75
43 RPFIRGWWW 0.76
44 FPEIRSWHF 0.78
45 RPFIRSWFW 0.78
46 RPPIRGWHW 0.79
47 FPDIRSWHF 0.79
48 FPPIRSWWW 0.8
49 FPFIRGWWF 0.8
50 RPEIRGWWW 0.82
51 FPFIRSWFF 0.82
52 RPDIRGWWW 0.82
53 FPPIRGWHF 0.83
54 RPEIRSWFW 0.84
55 RPDIRSWFW 0.85
56 FPEIRGWWF 0.86
57 FPDIRGWWF 0.87
58 FPDIRSWFF 0.89
59 RPPIRGWFW 0.89
60 FPEIRSWFF 0.89
61 RPFIRGWHW 0.92
62 FPPIRGWFF 0.93
63 FPFIRSWWW 0.93
64 FPPIRSWHW 0.96
65 FPFIRGWHF 0.97
66 RPEIRGWHW 0.98
67 RPDIRGWHW 0.99
68 FPEIRSWWW 0.99
69 FPDIRSWWW 1.0
70 RPFIRGWFW 1.02
71 FPDIRGWHF 1.03
72 FPEIRGWHF 1.03
73 FPPIRGWWW 1.04
74 FPFIRGWFF 1.07
75 FPPIRSWFW 1.07
76 RPDIRGWFW 1.09
77 RPEIRGWFW 1.09
78 FPFIRSWHW 1.1
79 FPEIRGWFF 1.13
80 FPDIRGWFF 1.14
81 FPEIRSWHW 1.16
82 FPDIRSWHW 1.17
83 FPFIRGWWW 1.18
84 FPFIRSWFW 1.2
85 FPPIRGWHW 1.21
86 FPEIRGWWW 1.24
87 FPDIRGWWW 1.24
88 FPEIRSWFW 1.26
89 FPDIRSWFW 1.27
90 FPPIRGWFW 1.31
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 RPPIRGWHF

4.02

-6.81

-2.79
2 RPFIRGWHF

3.97

-5.67

-1.7
3 RPPIRGWWF

3.99

-5.66

-1.67
4 RPEIRGWHF

4.11

-5.64

-1.53
5 FPPIRSWHF

5.33

-6.75

-1.42
6 RPDIRGWHF

4.0

-5.25

-1.25
7 RPEIRSWHF

5.46

-6.7

-1.24
8 FPPIRSWWF

5.19

-6.33

-1.14
9 RPFIRGWWF

4.12

-5.15

-1.03
10 RPFIRSWHF

5.72

-6.62

-0.9
11 RPDIRSWHF

5.28

-6.14

-0.86
12 FPDIRSWWF

5.28

-6.14

-0.86
13 RPEIRGWWF

3.96

-4.72

-0.76
14 RPFIRSWWF

5.34

-5.68

-0.34
15 RPPIRGWFF

4.17

-4.49

-0.32
16 RPDIRGWWF

4.34

-4.6

-0.26
17 RPDIRSWFF

5.41

-5.61

-0.2
18 FPFIRSWWF

5.27

-5.38

-0.11
19 RPEIRSWFF

5.22

-5.25

-0.03
20 RPFIRSWFF

5.48

-5.46

0.02
21 RPPIRSWHF

6.13

-5.96

0.17
22 RPPIRSWWF

5.38

-5.11

0.27
23 RPDIRSWWF

5.41

-5.09

0.32
24 RPPIRSWHW

5.11

-4.54

0.57
25 RPEIRSWWW

5.2

-4.25

0.95
26 RPDIRSWWW

5.24

-4.19

1.05
27 RPEIRSWWF

5.66

-4.41

1.25
28 RPFIRSWWW

5.14

-3.69

1.45
29 RPPIRSWWW

5.19

-3.31

1.88
30 RPPIRSWFF

5.6

-3.36

2.24

 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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