Predicted ligand sequences (modelled structure)


ADAN-name: CYK3_1QCF-27.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
 G
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 2.221 ΔGbinding -5.675
TOTAL
 -3.454
Backbone Hb -1.275 Cis_bond 0.000
Sidechain Hb -1.275 Torsional clash 0.228
Van der Waals -4.464 Backbone clash 0.147
Electrostatics -0.084 Helix dipole 0.000
Solvation Polar 4.875 Water bridges -0.091
Solvation Hyd -6.146 Disulfide 0.000
VdW clashes 0.103 Electrost. Kon -0.106
Entropy sc 0.847 Part.cov.bonds 0.000
Entropy mc

1.712

 ΔGstability

35.039
       

Predicted ligand sequences for model [CYK3_1QCF-27.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-27.PDB  

(data)
# Predicted Sequences Value Calculate
1 WGRDPDTRW 0.0
2 WGRDPDTRG 0.07
3 WGRDPDTRP 0.07
4 WNRDPDTRW 0.09
5 WDRDPDTRW 0.1
6 WGRDPPTRW 0.16
7 WNRDPDTRP 0.16
8 WNRDPDTRG 0.16
9 WDRDPDTRP 0.17
10 WDRDPDTRG 0.17
11 WGRDPPTRG 0.23
12 WGRDPPTRP 0.24
13 WNRDPPTRW 0.25
14 WDRDPPTRW 0.26
15 WGRDPLTRW 0.27
16 WGRDPDSRW 0.27
17 WNRDPPTRG 0.32
18 WNRDPPTRP 0.32
19 WDRDPPTRG 0.33
20 WDRDPPTRP 0.33
21 WGRDPLTRP 0.34
22 WGRDPLTRG 0.34
23 WGRDPDSRG 0.34
24 WNRDPLTRW 0.35
25 WGRDPDSRP 0.35
26 WNRDPDSRW 0.36
27 WDRDPLTRW 0.36
28 WDRDPDSRW 0.37
29 WGRDLDTRW 0.42
30 WNRDPLTRG 0.42
31 WNRDPLTRP 0.42
32 WNRDPDSRP 0.43
33 WNRDPDSRG 0.43
34 WDRDPLTRG 0.43
35 WGRDPPSRW 0.43
36 WDRDPLTRP 0.44
37 WDRDPDSRP 0.44
38 WDRDPDSRG 0.44
39 WGRDLDTRG 0.49
40 WGRDLDTRP 0.5
41 WGRDPPSRG 0.5
42 WNRDLDTRW 0.51
43 WGRDPPSRP 0.51
44 WDRDLDTRW 0.52
45 WNRDPPSRW 0.52
46 WDRDPPSRW 0.53
47 WGRDPLSRW 0.54
48 WNRDLDTRP 0.58
49 WNRDLDTRG 0.58
50 WGRDLPTRW 0.58
51 WDRDLDTRP 0.59
52 WDRDLDTRG 0.59
53 WNRDPPSRP 0.59
54 WNRDPPSRG 0.59
55 WDRDPPSRG 0.6
56 WDRDPPSRP 0.61
57 WGRDPLSRG 0.61
58 WGRDPLSRP 0.61
59 WNRDPLSRW 0.62
60 WDRDPLSRW 0.64
61 WGRDLPTRG 0.65
62 WGRDLPTRP 0.66
63 WNRDLPTRW 0.67
64 WDRDLPTRW 0.68
65 WNRDPLSRG 0.69
66 WGRDLDSRW 0.69
67 WGRDLLTRW 0.69
68 WNRDPLSRP 0.7
69 WDRDPLSRG 0.71
70 WDRDPLSRP 0.71
71 WNRDLPTRG 0.74
72 WNRDLPTRP 0.74
73 WDRDLPTRG 0.75
74 WDRDLPTRP 0.76
75 WGRDLLTRG 0.76
76 WGRDLDSRG 0.76
77 WGRDLLTRP 0.76
78 WGRDLDSRP 0.77
79 WNRDLLTRW 0.77
80 WNRDLDSRW 0.78
81 WDRDLDSRW 0.79
82 WDRDLLTRW 0.79
83 WNRDLLTRG 0.84
84 WDRDLLTRG 0.85
85 WNRDLLTRP 0.85
86 WNRDLDSRG 0.85
87 WNRDLDSRP 0.85
88 WDRDLDSRG 0.86
89 WDRDLLTRP 0.86
90 WGRDLPSRW 0.86
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 WGRDPDSRP

3.72

-13.09

-9.37
2 WGRDPDSRG

4.02

-12.69

-8.67
3 WGRDPDSRW

4.26

-12.35

-8.09
4 WGRDPDTRP

4.14

-12.09

-7.95
5 WGRDPDTRG

4.1

-11.97

-7.87
6 WGRDPPTRW

3.85

-11.61

-7.76
7 WGRDPPTRG

3.81

-11.53

-7.72
8 WGRDPLTRP

3.93

-11.64

-7.71
9 WGRDPPTRP

3.96

-11.64

-7.68
10 WGRDPDTRW

3.96

-11.64

-7.68
11 WGRDLDTRW

4.43

-11.99

-7.56
12 WGRDPLTRW

4.18

-11.61

-7.43
13 WDRDPDTRW

4.81

-12.23

-7.42
14 WDRDPDSRW

5.22

-12.61

-7.39
15 WNRDPPTRG

4.62

-12.0

-7.38
16 WNRDPDSRW

5.33

-12.65

-7.32
17 WNRDPDTRG

4.82

-12.1

-7.28
18 WNRDPPTRP

4.63

-11.87

-7.24
19 WNRDPDTRP

4.77

-11.95

-7.18
20 WGRDPLTRG

4.28

-11.43

-7.15
21 WDRDPPTRG

4.77

-11.89

-7.12
22 WNRDPDTRW

4.88

-11.9

-7.02
23 WDRDPLTRW

4.84

-11.67

-6.83
24 WDRDPDTRG

4.99

-11.81

-6.82
25 WDRDPPTRP

4.7

-11.52

-6.82
26 WDRDPPTRW

4.95

-11.64

-6.69
27 WDRDPDTRP

4.51

-11.08

-6.57
28 WNRDPLTRG

4.92

-11.49

-6.57
29 WNRDPPTRW

4.82

-11.3

-6.48
30 WNRDPLTRW

5.01

-11.04

-6.03

 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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