Predicted ligand sequences (modelled structure)


ADAN-name: CYK3_1QCF-26.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
 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 3.584 ΔGbinding -3.963
TOTAL
 -0.379
Backbone Hb -0.637 Cis_bond 0.000
Sidechain Hb -0.638 Torsional clash 0.467
Van der Waals -3.833 Backbone clash 0.000
Electrostatics 0.000 Helix dipole 0.000
Solvation Polar 3.734 Water bridges -0.034
Solvation Hyd -5.636 Disulfide 0.000
VdW clashes 0.054 Electrost. Kon -0.066
Entropy sc 0.635 Part.cov.bonds 0.000
Entropy mc

1.990

 ΔGstability

35.725
       

Predicted ligand sequences for model [CYK3_1QCF-26.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-26.PDB  

(data)
# Predicted Sequences Value Calculate
1 EEMPRWPPW 0.0
2 EDMPRWPPW 0.01
3 ERMPRWPPW 0.09
4 EEPPRWPPW 0.1
5 EEMWRWPPW 0.1
6 EDPPRWPPW 0.11
7 EDMWRWPPW 0.11
8 EEMPHWPPW 0.14
9 EEMDRWPPW 0.14
10 EDMDRWPPW 0.16
11 EDMPHWPPW 0.16
12 EEMPPWPPW 0.17
13 EEPWRWPPW 0.19
14 EDMPPWPPW 0.19
15 ERMWRWPPW 0.19
16 ERPPRWPPW 0.19
17 EDPWRWPPW 0.2
18 EEMPRMPPW 0.2
19 EDMPRMPPW 0.22
20 EEMPRWPPR 0.23
21 EEPDRWPPW 0.24
22 EEMWHWPPW 0.24
23 EDMPRWPPR 0.24
24 ERMPHWPPW 0.24
25 ERMDRWPPW 0.24
26 EEPPHWPPW 0.24
27 DEMPRWPPW 0.25
28 EDMWHWPPW 0.25
29 EDPDRWPPW 0.25
30 EDPPHWPPW 0.25
31 DDMPRWPPW 0.26
32 ERMPPWPPW 0.27
33 EEMWPWPPW 0.27
34 EEPPPWPPW 0.27
35 ERPWRWPPW 0.28
36 EDPPPWPPW 0.28
37 EDMWPWPPW 0.28
38 EEMDHWPPW 0.29
39 EEMWRMPPW 0.3
40 EEPPRMPPW 0.3
41 ERMPRMPPW 0.3
42 EDMDHWPPW 0.3
43 EDMWRMPPW 0.31
44 EDPPRMPPW 0.31
45 EEPPRWPPR 0.32
46 EEMWRWPPR 0.32
47 ERMPRWPPR 0.32
48 EEMDPWPPW 0.32
49 ERPPHWPPW 0.33
50 ERMWHWPPW 0.33
51 ERPDRWPPW 0.33
52 EEPWHWPPW 0.33
53 EDMDPWPPW 0.33
54 EDPPRWPPR 0.34
55 DRMPRWPPW 0.34
56 DEPPRWPPW 0.34
57 EDMWRWPPR 0.34
58 DEMWRWPPW 0.34
59 DDPPRWPPW 0.35
60 EEMDRMPPW 0.35
61 EDPWHWPPW 0.35
62 EEMPHMPPW 0.35
63 DDMWRWPPW 0.35
64 EDMDRMPPW 0.36
65 EDMPHMPPW 0.36
66 EEPWPWPPW 0.36
67 ERMWPWPPW 0.36
68 ERPPPWPPW 0.36
69 EEMDRWPPR 0.37
70 EEMPHWPPR 0.37
71 ERMDHWPPW 0.38
72 SEMPRWPPW 0.38
73 EEMPRWPPM 0.38
74 EDPWPWPPW 0.38
75 EEMPPMPPW 0.38
76 EDMDRWPPR 0.39
77 EEMPRWNPW 0.39
78 EDMPHWPPR 0.39
79 EEPDHWPPW 0.39
80 EDMPPMPPW 0.39
81 DEMPHWPPW 0.39
82 EEPWRMPPW 0.39
83 ERMWRMPPW 0.39
84 DEMDRWPPW 0.39
85 ERPPRMPPW 0.39
86 EDPDHWPPW 0.4
87 EEMPPWPPR 0.4
88 SDMPRWPPW 0.4
89 EDMPRWPPM 0.4
90 EDMPRWNPW 0.4
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 EEMPRMPPW

3.0

-11.44

-8.44
2 EDMPRMPPW

3.19

-11.47

-8.28
3 ERMPRWPPW

2.86

-10.85

-7.99
4 EDMPRWPPR

3.48

-11.47

-7.99
5 EDMPPWPPW

2.67

-10.62

-7.95
6 EDPPHWPPW

3.6

-11.34

-7.74
7 EDPPRWPPW

3.16

-10.8

-7.64
8 EEPPHWPPW

3.67

-11.31

-7.64
9 EDMPRWPPW

3.26

-10.82

-7.56
10 ERMPHWPPW

3.64

-11.2

-7.56
11 EDMPHWPPW

3.68

-11.17

-7.49
12 EEMPHWPPW

3.69

-11.16

-7.47
13 ERPPRWPPW

2.92

-10.29

-7.37
14 EEMPPWPPW

3.34

-10.7

-7.36
15 DEMPRWPPW

2.91

-10.26

-7.35
16 EEMPRWPPR

1.78

-9.11

-7.33
17 EEPPRWPPW

2.91

-10.23

-7.32
18 ERMWRWPPW

3.56

-10.63

-7.07
19 EDMWHWPPW

3.17

-10.12

-6.95
20 EDMWRWPPW

3.6

-10.5

-6.9
21 EEMWRWPPW

3.84

-10.7

-6.86
22 EEMWHWPPW

3.35

-10.19

-6.84
23 EEPWRWPPW

3.56

-10.37

-6.81
24 EDPWRWPPW

3.69

-10.22

-6.53
25 EDMDRWPPW

2.77

-9.21

-6.44
26 EEMPRWPPW

3.71

-10.07

-6.36
27 EEMDRWPPW

3.3

-9.44

-6.14
28 ERMDRWPPW

2.66

-8.61

-5.95
29 EDPDRWPPW

4.54

-9.77

-5.23
30 EEPDRWPPW

4.04

-8.83

-4.79

 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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