Predicted ligand sequences (modelled structure)


ADAN-name: CYK3_1QCF-28.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
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 4.177 ΔGbinding -5.203
TOTAL
 -1.026
Backbone Hb -1.275 Cis_bond 0.000
Sidechain Hb -1.275 Torsional clash 0.434
Van der Waals -5.348 Backbone clash 0.112
Electrostatics -0.018 Helix dipole 0.000
Solvation Polar 5.575 Water bridges -0.260
Solvation Hyd -7.648 Disulfide 0.000
VdW clashes 0.310 Electrost. Kon -0.078
Entropy sc 0.898 Part.cov.bonds 0.000
Entropy mc

3.483

 ΔGstability

34.803
       

Predicted ligand sequences for model [CYK3_1QCF-28.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-28.PDB  

(data)
# Predicted Sequences Value Calculate
1 MIPIPPNPLM 0.0
2 MIPINPNPLM 0.03
3 MIPIPINPLM 0.05
4 MIPIPVNPLM 0.07
5 MIPININPLM 0.08
6 MIPIPPNPSM 0.1
7 MIPINVNPLM 0.1
8 MIPIPPNPFM 0.1
9 MIPINPNPSM 0.13
10 MIPINPNPFM 0.14
11 MIPIPPNELM 0.14
12 MIPIPINPFM 0.15
13 MIPIPINPSM 0.15
14 MIPIPPNLLM 0.16
15 MIPIPVNPFM 0.17
16 MIPIPVNPSM 0.17
17 MIPINPNELM 0.17
18 RIPIPPNPLM 0.17
19 MIPININPFM 0.18
20 MIPIPINELM 0.18
21 MIPININPSM 0.18
22 MIPINPNLLM 0.19
23 RIPINPNPLM 0.2
24 MIPINVNPSM 0.2
25 MIPWPPNPLM 0.2
26 MIPINVNPFM 0.2
27 MIPININELM 0.21
28 MIPIPINLLM 0.21
29 MIPIPVNELM 0.21
30 RIPIPINPLM 0.22
31 MIFIPPNPLM 0.23
32 MIPIPVNLLM 0.23
33 MIPWNPNPLM 0.23
34 MIPIPPNEFM 0.24
35 MIPWPINPLM 0.24
36 MIPININLLM 0.24
37 MIPIPPNESM 0.24
38 MIPINVNELM 0.24
39 RIPIPVNPLM 0.24
40 RIPININPLM 0.25
41 MIFINPNPLM 0.26
42 MDPIPPNPLM 0.26
43 MILIPPNPLM 0.26
44 MIPINVNLLM 0.26
45 MIPINPNESM 0.27
46 RIPINVNPLM 0.27
47 MIPWPVNPLM 0.27
48 MIPIPPNLFM 0.27
49 MIPIPPNLSM 0.27
50 MIFIPINPLM 0.27
51 MIPINPNEFM 0.27
52 RIPIPPNPFM 0.28
53 MIPWNINPLM 0.28
54 RIPIPPNPSM 0.28
55 MIPIPINESM 0.29
56 MIPIPINEFM 0.29
57 MIFIPVNPLM 0.29
58 MILINPNPLM 0.29
59 MDPINPNPLM 0.29
60 MDPIPINPLM 0.3
61 RIPINPNPSM 0.3
62 MIPWPPNPFM 0.3
63 MIFININPLM 0.3
64 MIPWPPNPSM 0.3
65 MIPINPNLSM 0.3
66 MILIPINPLM 0.3
67 MIPINPNLFM 0.3
68 MIPWNVNPLM 0.3
69 MIPIPVNEFM 0.31
70 MIPIPINLSM 0.31
71 MIPIPINLFM 0.31
72 MIPIPVNESM 0.31
73 RIPINPNPFM 0.31
74 RIPIPPNELM 0.31
75 MILIPVNPLM 0.32
76 MIFINVNPLM 0.32
77 MIPININESM 0.32
78 RIPIPINPSM 0.32
79 RIPIPINPFM 0.32
80 MDPIPVNPLM 0.32
81 MIPININEFM 0.32
82 MILININPLM 0.33
83 MIPWNPNPFM 0.33
84 RIPIPPNLLM 0.33
85 MIFIPPNPSM 0.33
86 MDPININPLM 0.33
87 MIPWNPNPSM 0.33
88 MIFIPPNPFM 0.33
89 MIPINVNEFM 0.34
90 RIPIPVNPFM 0.34
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 MIPIPINELM

3.61

-15.28

-11.67
2 MIPIPPNELM

4.01

-15.21

-11.2
3 MIPIPPNPLM

3.81

-14.63

-10.82
4 MIPIPINLLM

3.82

-14.55

-10.73
5 MIPIPPNPSM

4.22

-14.6

-10.38
6 MIPIPVNELM

4.31

-14.62

-10.31
7 MIPIPINPSM

4.31

-14.29

-9.98
8 MIPININELM

4.26

-14.16

-9.9
9 MIPIPVNPLM

4.71

-14.51

-9.8
10 MIPIPVNPSM

3.85

-13.64

-9.79
11 MIPININPLM

4.09

-13.79

-9.7
12 MIPINPNPFM

4.2

-13.85

-9.65
13 MIPIPINPFM

4.7

-14.13

-9.43
14 MIPININPFM

4.92

-14.15

-9.23
15 MIPINPNELM

4.87

-14.06

-9.19
16 MIPINVNPFM

5.02

-14.13

-9.11
17 MIPIPPNPFM

4.73

-13.23

-8.5
18 RIPINPNPLM

4.83

-13.08

-8.25
19 MIPININPSM

5.01

-13.14

-8.13
20 MIPIPVNPFM

4.1

-12.2

-8.1
21 MIPIPPNLLM

3.84

-11.92

-8.08
22 MIPWPPNPLM

5.05

-12.61

-7.56
23 RIPIPPNPLM

3.76

-11.05

-7.29
24 MIPINPNPLM

3.83

-10.99

-7.16
25 MIPINVNPLM

4.14

-10.7

-6.56
26 MIPINPNLLM

4.13

-10.65

-6.52
27 RIPIPINPLM

3.53

-9.8

-6.27
28 MIPIPINPLM

4.16

-10.12

-5.96
29 MIPINPNPSM

4.4

-10.3

-5.9
30 MIPINVNPSM

4.78

-9.89

-5.11

 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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