Predicted ligand sequences (modelled structure)


ADAN-name: CYK3_1QCF-1.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 3.884 ΔGbinding -4.394
TOTAL
 -0.510
Backbone Hb -0.637 Cis_bond 0.000
Sidechain Hb -0.638 Torsional clash 1.226
Van der Waals -4.626 Backbone clash 0.241
Electrostatics 0.006 Helix dipole 0.000
Solvation Polar 4.248 Water bridges -0.003
Solvation Hyd -7.051 Disulfide 0.000
VdW clashes 0.314 Electrost. Kon 0.042
Entropy sc 0.507 Part.cov.bonds 0.000
Entropy mc

2.217

 ΔGstability

36.597
       

Predicted ligand sequences for model [CYK3_1QCF-1.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-1.PDB  

(data)
# Predicted Sequences Value Calculate
1 MPPRRLMDEW 0.0
2 MPPRRLWDEW 0.01
3 MPPRRLMREW 0.05
4 MPFRRLMDEW 0.06
5 MPPRRLIDEW 0.06
6 MPPRRLWREW 0.07
7 MPFRRLWDEW 0.07
8 MPSRRLMDEW 0.09
9 MPSRRLWDEW 0.1
10 MPPRRLIREW 0.11
11 MPFRRLMREW 0.12
12 MPFRRLIDEW 0.12
13 MPFRRLWREW 0.13
14 MPSRRLMREW 0.14
15 MPSRRLIDEW 0.15
16 MPPRRLMEEW 0.15
17 MPSRRLWREW 0.15
18 MPPRRLWEEW 0.16
19 MPFRRLIREW 0.18
20 MPSRRLIREW 0.2
21 MPPRRLIEEW 0.21
22 MPFRRLMEEW 0.21
23 MPFRRLWEEW 0.22
24 MPPRRFMDEW 0.23
25 MPSRRLMEEW 0.24
26 MPPRRFWDEW 0.24
27 MPSRRLWEEW 0.25
28 MPFRRLIEEW 0.27
29 MPPRRFMREW 0.28
30 MPFRRFMDEW 0.29
31 MPPRRFIDEW 0.29
32 MPSRRLIEEW 0.3
33 MPPRRFWREW 0.3
34 MPFRRFWDEW 0.3
35 MPSRRFMDEW 0.32
36 MPSRRFWDEW 0.33
37 MPPRRFIREW 0.34
38 MPFRRFIDEW 0.35
39 MPFRRFMREW 0.35
40 MPFRRFWREW 0.36
41 MPSRRFMREW 0.37
42 MPPRRFMEEW 0.38
43 MPSRRFIDEW 0.38
44 MPPRRFWEEW 0.39
45 MPSRRFWREW 0.39
46 MPFRRFIREW 0.41
47 MPSRRFIREW 0.43
48 MPPRRPMDEW 0.44
49 MPPRRFIEEW 0.44
50 MPFRRFMEEW 0.44
51 MPPRRLMDRW 0.44
52 MPPRRPWDEW 0.45
53 MPFRRFWEEW 0.45
54 MPPRRLWDRW 0.46
55 MPSRRFMEEW 0.47
56 WPPRRLMDEW 0.47
57 MPSRRFWEEW 0.48
58 WPPRRLWDEW 0.48
59 MPPRRPMREW 0.49
60 MPPRRLMRRW 0.5
61 MPFRRFIEEW 0.5
62 MPPRRLIDRW 0.5
63 MPPRRPWREW 0.5
64 MPFRRPMDEW 0.5
65 MPPRRPIDEW 0.5
66 MPPRRLWRRW 0.51
67 MPFRRLMDRW 0.51
68 MPFRRPWDEW 0.51
69 MPFRRLWDRW 0.52
70 WPPRRLMREW 0.52
71 WPPRRLIDEW 0.53
72 WPFRRLMDEW 0.53
73 MPSRRFIEEW 0.53
74 MPSRRLMDRW 0.53
75 MPSRRPMDEW 0.53
76 WPPRRLWREW 0.54
77 WPFRRLWDEW 0.54
78 MPSRRPWDEW 0.54
79 MPSRRLWDRW 0.55
80 MPFRRPMREW 0.55
81 MPPRRPIREW 0.55
82 WPSRRLMDEW 0.56
83 MPFRRLMRRW 0.56
84 MPFRRPWREW 0.56
85 MPPRRLIRRW 0.56
86 MPFRRPIDEW 0.56
87 WPSRRLWDEW 0.57
88 MPFRRLIDRW 0.57
89 MPFRRLWRRW 0.57
90 WPPRRLIREW 0.58
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 MPPRRLMDEW

2.84

-12.77

-9.93
2 MPFRRLWDEW

2.82

-12.31

-9.49
3 MPSRRLMDEW

2.82

-12.25

-9.43
4 MPFRRLIDEW

4.24

-12.95

-8.71
5 MPFRRLMDEW

2.75

-11.4

-8.65
6 MPPRRLIDEW

3.88

-12.29

-8.41
7 MPPRRLIREW

3.56

-11.83

-8.27
8 MPFRRLMEEW

3.32

-11.56

-8.24
9 MPFRRFMDEW

3.3

-11.5

-8.2
10 MPPRRLMREW

2.71

-10.9

-8.19
11 MPPRRLMEEW

2.77

-10.84

-8.07
12 MPFRRLIEEW

3.62

-11.58

-7.96
13 MPPRRFMREW

3.25

-11.17

-7.92
14 MPSRRLIREW

3.47

-11.26

-7.79
15 MPPRRFMDEW

3.17

-10.94

-7.77
16 MPSRRLMREW

2.98

-10.73

-7.75
17 MPPRRLWDEW

2.87

-10.53

-7.66
18 MPFRRLIREW

3.47

-11.12

-7.65
19 MPFRRLMREW

3.26

-10.86

-7.6
20 MPPRRLIEEW

3.65

-11.19

-7.54
21 MPSRRLWEEW

2.81

-10.33

-7.52
22 MPPRRLWREW

2.99

-10.31

-7.32
23 MPSRRLMEEW

3.25

-10.36

-7.11
24 MPFRRLWREW

2.84

-9.85

-7.01
25 MPSRRLIDEW

3.73

-10.57

-6.84
26 MPPRRLWEEW

3.04

-9.83

-6.79
27 MPSRRLWREW

2.75

-9.41

-6.66
28 MPFRRLWEEW

2.9

-9.52

-6.62
29 MPSRRLWDEW

2.89

-9.34

-6.45
30 MPPRRFWDEW

3.34

-9.36

-6.02

 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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