Predicted ligand sequences (modelled structure)


ADAN-name: CYK3_1QCF-18.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
 G 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 7.227 ΔGbinding 4.098
TOTAL
 11.325
Backbone Hb 0.000 Cis_bond 0.000
Sidechain Hb 0.000 Torsional clash 0.396
Van der Waals -3.723 Backbone clash 1.303
Electrostatics 0.003 Helix dipole 0.000
Solvation Polar 3.146 Water bridges -0.054
Solvation Hyd -5.636 Disulfide 0.000
VdW clashes 7.058 Electrost. Kon -0.004
Entropy sc 0.240 Part.cov.bonds 0.000
Entropy mc

2.672

 ΔGstability

46.803
       

Predicted ligand sequences for model [CYK3_1QCF-18.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-18.PDB  

(data)
# Predicted Sequences Value Calculate
1 RPPMRSISFW 0.0
2 RPDMRSISFW 0.16
3 FPPMRSISFW 0.19
4 RPFMRSISFW 0.19
5 RPPMRSIHFW 0.21
6 RPPMRSTSFW 0.21
7 RPPMRGISFW 0.28
8 RPPMRSHSFW 0.31
9 RPPMRSIRFW 0.32
10 RPPMRSISWW 0.32
11 RPPMRRISFW 0.33
12 FPDMRSISFW 0.35
13 RPDMRSIHFW 0.37
14 RPDMRSTSFW 0.37
15 FPFMRSISFW 0.38
16 FPPMRSIHFW 0.4
17 FPPMRSTSFW 0.4
18 RPFMRSIHFW 0.4
19 RPFMRSTSFW 0.41
20 RPPMRSTHFW 0.42
21 RPDMRGISFW 0.43
22 RPDMRSHSFW 0.46
23 RPPMRSISFF 0.47
24 RPDMRSIRFW 0.47
25 RPFMRGISFW 0.47
26 FPPMRGISFW 0.47
27 RPDMRRISFW 0.48
28 RPDMRSISWW 0.48
29 RPPMRGIHFW 0.49
30 RPPMRGTSFW 0.49
31 RPFMRSHSFW 0.5
32 FPPMRSHSFW 0.5
33 RPFMRSIRFW 0.51
34 FPPMRSIRFW 0.51
35 FPPMRSISWW 0.51
36 RPFMRSISWW 0.52
37 RPFMRRISFW 0.52
38 RPPMRSHHFW 0.52
39 FPPMRRISFW 0.52
40 RPPMRSIHWW 0.53
41 RPPMRSTRFW 0.53
42 RPPMRSTSWW 0.54
43 RPPMRRIHFW 0.54
44 RPPMRRTSFW 0.54
45 FPDMRSTSFW 0.56
46 FPDMRSIHFW 0.56
47 RPDMRSTHFW 0.58
48 RPPMRGHSFW 0.58
49 FPFMRSIHFW 0.59
50 FPFMRSTSFW 0.6
51 RPPMRGIRFW 0.6
52 RPPMRGISWW 0.6
53 FPPMRSTHFW 0.61
54 RPFMRSTHFW 0.62
55 FPDMRGISFW 0.62
56 RPPMRSHRFW 0.62
57 RPDMRSISFF 0.63
58 RPPMRSHSWW 0.63
59 RPPMRRHSFW 0.63
60 RPDMRGIHFW 0.64
61 RPPMRSIRWW 0.64
62 RPPMRRISWW 0.65
63 RPPMRRIRFW 0.65
64 RPDMRGTSFW 0.65
65 FPDMRSHSFW 0.65
66 FPFMRGISFW 0.66
67 RPDMRSHHFW 0.67
68 FPPMRSISFF 0.67
69 RPFMRSISFF 0.67
70 FPDMRRISFW 0.67
71 FPDMRSISWW 0.67
72 FPDMRSIRFW 0.67
73 FPPMRGTSFW 0.68
74 RPPMRSIHFF 0.68
75 RPFMRGTSFW 0.68
76 FPPMRGIHFW 0.68
77 RPFMRGIHFW 0.68
78 RPPMRSTSFF 0.69
79 RPDMRRIHFW 0.69
80 RPDMRSIHWW 0.69
81 RPDMRSTSWW 0.69
82 RPDMRSTRFW 0.69
83 FPFMRSHSFW 0.69
84 RPPMRGTHFW 0.7
85 RPDMRRTSFW 0.7
86 FPFMRSIRFW 0.7
87 FPPMRSHHFW 0.71
88 FPFMRSISWW 0.71
89 FPFMRRISFW 0.71
90 RPFMRSHHFW 0.71
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 FPPMRGISFW

4.02

-5.56

-1.54
2 RPDMRGISFW

4.13

-5.29

-1.16
3 RPPMRSISWW

5.59

-6.69

-1.1
4 RPPMRGISFW

4.28

-5.2

-0.92
5 RPDMRSISWW

5.61

-6.52

-0.91
6 RPPMRGTSFW

4.24

-5.1

-0.86
7 RPPMRGIHFW

4.21

-5.01

-0.8
8 RPFMRGISFW

4.26

-4.92

-0.66
9 FPPMRSISFW

5.64

-6.3

-0.66
10 FPDMRSISFW

5.53

-5.95

-0.42
11 RPDMRSHSFW

5.45

-5.77

-0.32
12 FPFMRSISFW

5.58

-5.89

-0.31
13 RPPMRSTHFW

6.57

-6.77

-0.2
14 FPPMRSTSFW

5.62

-5.78

-0.16
15 RPPMRSHSFW

5.61

-5.67

-0.06
16 RPDMRSTSFW

5.45

-5.45

0.0
17 FPPMRSIHFW

5.63

-5.61

0.02
18 RPPMRSISFW

5.57

-5.46

0.11
19 RPPMRSIRFW

5.4

-5.26

0.14
20 RPFMRSIHFW

5.27

-5.03

0.24
21 RPPMRSISFF

5.67

-5.37

0.3
22 RPDMRRISFW

6.34

-6.0

0.34
23 RPPMRSIHFW

7.86

-7.48

0.38
24 RPPMRSTSFW

5.53

-5.13

0.4
25 RPDMRSISFW

5.75

-5.26

0.49
26 RPPMRRISFW

5.8

-5.31

0.49
27 RPFMRSISFW

5.71

-5.1

0.61
28 RPDMRSIHFW

5.6

-4.75

0.85
29 RPDMRSIRFW

5.83

-4.55

1.28
30 RPFMRSTSFW

6.23

-4.87

1.36

 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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