Predicted ligand sequences (modelled structure)


ADAN-name: CYK3_1QCF-19.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 10.919 ΔGbinding -2.739
TOTAL
 8.180
Backbone Hb -1.275 Cis_bond 0.000
Sidechain Hb -1.275 Torsional clash 0.247
Van der Waals -5.030 Backbone clash 0.060
Electrostatics -0.008 Helix dipole 0.000
Solvation Polar 4.785 Water bridges -0.114
Solvation Hyd -7.126 Disulfide 0.000
VdW clashes 2.940 Electrost. Kon -0.064
Entropy sc 1.210 Part.cov.bonds 0.000
Entropy mc

2.971

 ΔGstability

42.121
       

Predicted ligand sequences for model [CYK3_1QCF-19.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-19.PDB  

(data)
# Predicted Sequences Value Calculate
1 MKSPDGMGF 0.0
2 MKSPDGLGF 0.16
3 YKSPDGMGF 0.16
4 IKSPDGMGF 0.2
5 MPSPDGMGF 0.22
6 NKSPDGMGF 0.23
7 YKSPDGLGF 0.32
8 MISPDGMGF 0.35
9 IKSPDGLGF 0.36
10 MPSPDGLGF 0.38
11 YPSPDGMGF 0.38
12 NKSPDGLGF 0.39
13 MKSPDGRGF 0.41
14 MDSPDGMGF 0.41
15 IPSPDGMGF 0.42
16 NPSPDGMGF 0.45
17 MKIPDGMGF 0.49
18 MISPDGLGF 0.51
19 YISPDGMGF 0.51
20 YPSPDGLGF 0.54
21 IISPDGMGF 0.55
22 YDSPDGMGF 0.56
23 MDSPDGLGF 0.57
24 YKSPDGRGF 0.57
25 IPSPDGLGF 0.58
26 NISPDGMGF 0.58
27 IDSPDGMGF 0.6
28 IKSPDGRGF 0.61
29 NPSPDGLGF 0.61
30 MPSPDGRGF 0.63
31 NKSPDGRGF 0.64
32 NDSPDGMGF 0.64
33 YKIPDGMGF 0.65
34 MKIPDGLGF 0.65
35 YISPDGLGF 0.67
36 IKIPDGMGF 0.69
37 IISPDGLGF 0.71
38 MPIPDGMGF 0.71
39 NKIPDGMGF 0.72
40 YDSPDGLGF 0.72
41 NISPDGLGF 0.74
42 IDSPDGLGF 0.76
43 MISPDGRGF 0.76
44 YPSPDGRGF 0.79
45 NDSPDGLGF 0.8
46 YKIPDGLGF 0.81
47 MDSPDGRGF 0.82
48 IPSPDGRGF 0.83
49 MIIPDGMGF 0.84
50 IKIPDGLGF 0.85
51 NPSPDGRGF 0.86
52 MPIPDGLGF 0.87
53 YPIPDGMGF 0.87
54 NKIPDGLGF 0.88
55 MKIPDGRGF 0.9
56 MDIPDGMGF 0.9
57 IPIPDGMGF 0.91
58 YISPDGRGF 0.92
59 NPIPDGMGF 0.94
60 IISPDGRGF 0.96
61 YDSPDGRGF 0.97
62 NISPDGRGF 0.99
63 YIIPDGMGF 1.0
64 MIIPDGLGF 1.0
65 IDSPDGRGF 1.01
66 YPIPDGLGF 1.03
67 IIIPDGMGF 1.04
68 NDSPDGRGF 1.05
69 YDIPDGMGF 1.05
70 MDIPDGLGF 1.06
71 YKIPDGRGF 1.06
72 IPIPDGLGF 1.07
73 NIIPDGMGF 1.07
74 IDIPDGMGF 1.09
75 NPIPDGLGF 1.1
76 IKIPDGRGF 1.1
77 MPIPDGRGF 1.12
78 NDIPDGMGF 1.13
79 NKIPDGRGF 1.13
80 YIIPDGLGF 1.16
81 IIIPDGLGF 1.2
82 YDIPDGLGF 1.22
83 NIIPDGLGF 1.23
84 IDIPDGLGF 1.25
85 MIIPDGRGF 1.25
86 YPIPDGRGF 1.28
87 NDIPDGLGF 1.29
88 MDIPDGRGF 1.31
89 IPIPDGRGF 1.32
90 NPIPDGRGF 1.35
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 MISPDGLGF

4.08

-7.77

-3.69
2 MISPDGMGF

4.12

-7.45

-3.33
3 MDSPDGMGF

3.87

-7.18

-3.31
4 MDSPDGLGF

4.0

-7.3

-3.3
5 MKSPDGMGF

3.9

-6.86

-2.96
6 YISPDGMGF

3.88

-6.75

-2.87
7 NISPDGMGF

4.13

-6.86

-2.73
8 YKSPDGLGF

3.94

-6.67

-2.73
9 MKIPDGMGF

4.11

-6.84

-2.73
10 YDSPDGMGF

3.88

-6.53

-2.65
11 MKSPDGRGF

3.78

-6.24

-2.46
12 IISPDGMGF

4.34

-6.79

-2.45
13 IPSPDGMGF

4.48

-6.78

-2.3
14 YKSPDGMGF

4.18

-6.34

-2.16
15 MKSPDGLGF

4.45

-6.6

-2.15
16 NKSPDGMGF

4.17

-6.14

-1.97
17 YKSPDGRGF

4.07

-6.02

-1.95
18 IDSPDGMGF

4.58

-6.4

-1.82
19 IKSPDGMGF

4.28

-6.1

-1.82
20 MPSPDGMGF

3.79

-5.56

-1.77
21 NKSPDGLGF

3.99

-5.5

-1.51
22 IKSPDGLGF

4.25

-5.73

-1.48
23 YPSPDGLGF

3.97

-5.39

-1.42
24 YPSPDGMGF

4.11

-5.48

-1.37
25 MPSPDGLGF

3.74

-5.1

-1.36
26 IKSPDGRGF

4.47

-5.75

-1.28
27 MPSPDGRGF

5.67

-6.79

-1.12
28 NPSPDGLGF

4.15

-4.58

-0.43
29 IPSPDGLGF

4.12

-4.37

-0.25
30 NPSPDGMGF

3.86

-3.54

0.32

 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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