Predicted ligand sequences (modelled structure)


ADAN-name: CYK3_1QCF-20.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 11.171 ΔGbinding -3.214
TOTAL
 7.957
Backbone Hb -1.913 Cis_bond 0.000
Sidechain Hb -1.912 Torsional clash 0.225
Van der Waals -4.651 Backbone clash 0.148
Electrostatics -0.001 Helix dipole 0.000
Solvation Polar 4.871 Water bridges -0.091
Solvation Hyd -6.211 Disulfide 0.000
VdW clashes 2.286 Electrost. Kon -0.051
Entropy sc 1.856 Part.cov.bonds 0.000
Entropy mc

2.378

 ΔGstability

40.291
       

Predicted ligand sequences for model [CYK3_1QCF-20.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-20.PDB  

(data)
# Predicted Sequences Value Calculate
1 WPWTDGFWF 0.0
2 WPPTDGFWF 0.0
3 FPWTDGFWF 0.03
4 FPPTDGFWF 0.03
5 WPFTDGFWF 0.14
6 WPPTDGFHF 0.14
7 WPWTDGFHF 0.15
8 FPFTDGFWF 0.17
9 RPWTDGFWF 0.18
10 RPPTDGFWF 0.18
11 FPPTDGFHF 0.18
12 FPWTDGFHF 0.18
13 WPPTDGFRF 0.2
14 WPWTDGFRF 0.21
15 FPPTDGFRF 0.24
16 FPWTDGFRF 0.24
17 WPWTDGRWF 0.28
18 WPPTDGRWF 0.28
19 WPPPDGFWF 0.28
20 WPFTDGFHF 0.29
21 WPWPDGFWF 0.29
22 FPPPDGFWF 0.31
23 FPPTDGRWF 0.31
24 FPWTDGRWF 0.31
25 RPPTDGFHF 0.32
26 RPWTDGFHF 0.32
27 RPFTDGFWF 0.32
28 WPWTDGFWW 0.32
29 FPFTDGFHF 0.32
30 FPWPDGFWF 0.32
31 WPPTDGFWW 0.32
32 FPWTDGFWW 0.35
33 FPPTDGFWW 0.35
34 WPFTDGFRF 0.35
35 WPPTDGMWF 0.37
36 WPWTDGMWF 0.37
37 RPPTDGFRF 0.38
38 RPWTDGFRF 0.38
39 FPFTDGFRF 0.38
40 FPPTDGMWF 0.4
41 FPWTDGMWF 0.4
42 WPFTDGRWF 0.42
43 WPPTDGRHF 0.42
44 WPWPDGFHF 0.43
45 WPPPDGFHF 0.43
46 WPFPDGFWF 0.43
47 WPWTDGRHF 0.43
48 RPPTDGRWF 0.45
49 FPFTDGRWF 0.45
50 FPPTDGRHF 0.45
51 RPWTDGRWF 0.46
52 FPPPDGFHF 0.46
53 FPWTDGRHF 0.46
54 FPFPDGFWF 0.46
55 RPWPDGFWF 0.46
56 WPFTDGFWW 0.46
57 FPWPDGFHF 0.46
58 RPPPDGFWF 0.46
59 WPWTDGFHW 0.46
60 RPFTDGFHF 0.46
61 WPPTDGFHW 0.46
62 WPPTDGRRF 0.48
63 WPWTDGRRF 0.48
64 RPWTDGFWW 0.49
65 WPWPDGFRF 0.49
66 RPPTDGFWW 0.49
67 FPFTDGFWW 0.49
68 WPPPDGFRF 0.49
69 FPPTDGFHW 0.49
70 FPWTDGFHW 0.49
71 WPFTDGMWF 0.51
72 FPPTDGRRF 0.51
73 WPWTDGMHF 0.51
74 WPPTDGMHF 0.51
75 RPFTDGFRF 0.52
76 WPWTDGFRW 0.52
77 FPWPDGFRF 0.52
78 WPPTDGFRW 0.52
79 FPWTDGRRF 0.52
80 FPPPDGFRF 0.52
81 RPPTDGMWF 0.54
82 FPFTDGMWF 0.54
83 FPWTDGMHF 0.54
84 RPWTDGMWF 0.54
85 FPPTDGMHF 0.54
86 FPPTDGFRW 0.55
87 FPWTDGFRW 0.55
88 WPWPDGRWF 0.56
89 WPPPDGRWF 0.56
90 WPWTDGMRF 0.57
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 FPPTDGFHF

5.5

-10.81

-5.31
2 FPFTDGFHF

5.26

-10.52

-5.26
3 WPPTDGFHF

5.42

-10.56

-5.14
4 WPPTDGFRF

5.04

-9.94

-4.9
5 RPPTDGFHF

5.25

-9.96

-4.71
6 RPWTDGFHF

5.53

-10.2

-4.67
7 WPWTDGFHF

5.54

-10.12

-4.58
8 WPFTDGFHF

6.02

-10.53

-4.51
9 FPWTDGFHF

5.84

-10.09

-4.25
10 WPWTDGFRF

5.26

-9.49

-4.23
11 FPWTDGFRF

4.84

-9.07

-4.23
12 FPPTDGFRF

5.14

-9.18

-4.04
13 FPPPDGFWF

5.32

-9.23

-3.91
14 FPPTDGFWF

5.36

-9.11

-3.75
15 FPWPDGFWF

5.38

-8.98

-3.6
16 FPWTDGRWF

5.06

-8.53

-3.47
17 WPPTDGRWF

4.97

-8.42

-3.45
18 RPWTDGFWF

5.24

-8.56

-3.32
19 WPFTDGFWF

5.44

-8.64

-3.2
20 WPPTDGFWF

5.45

-8.64

-3.19
21 FPWTDGFWF

5.21

-8.34

-3.13
22 WPWTDGRWF

5.04

-8.15

-3.11
23 WPPPDGFWF

5.21

-8.29

-3.08
24 FPFTDGFWF

5.13

-8.2

-3.07
25 WPWPDGFWF

5.13

-8.18

-3.05
26 FPPTDGRWF

6.09

-9.05

-2.96
27 RPPTDGFWF

5.29

-8.13

-2.84
28 RPFTDGFWF

5.32

-8.14

-2.82
29 WPWTDGFWW

5.33

-8.12

-2.79
30 WPWTDGFWF

5.3

-7.34

-2.04

 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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