Predicted ligand sequences (modelled structure)


ADAN-name: CYK3_1QCF-4.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 5.012 ΔGbinding 0.423
TOTAL
 5.435
Backbone Hb 0.000 Cis_bond 0.000
Sidechain Hb 0.000 Torsional clash 1.026
Van der Waals -4.836 Backbone clash 0.000
Electrostatics -0.003 Helix dipole 0.000
Solvation Polar 4.063 Water bridges 0.000
Solvation Hyd -7.445 Disulfide 0.000
VdW clashes 4.959 Electrost. Kon 0.030
Entropy sc 0.383 Part.cov.bonds 0.000
Entropy mc

2.245

 ΔGstability

45.979
       

Predicted ligand sequences for model [CYK3_1QCF-4.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-4.PDB  

(data)
# Predicted Sequences Value Calculate
1 IPPRRFWEPW 0.0
2 IPPRRFWDPW 0.0
3 MPPRRFWEPW 0.02
4 MPPRRFWDPW 0.03
5 IPPRRFWPPW 0.09
6 MPPRRFWPPW 0.11
7 IPPKRFWDPW 0.16
8 IPPKRFWEPW 0.16
9 MPPKRFWDPW 0.18
10 MPPKRFWEPW 0.18
11 WPPRRFWEPW 0.22
12 WPPRRFWDPW 0.22
13 IPPDRFWDPW 0.24
14 IPPRRFWEMW 0.24
15 IPPDRFWEPW 0.24
16 IPPRRFWDMW 0.25
17 IPPKRFWPPW 0.25
18 MPPDRFWEPW 0.26
19 MPPDRFWDPW 0.26
20 MPPKRFWPPW 0.27
21 MPPRRFWEMW 0.27
22 MPPRRFWDMW 0.27
23 IPPRRYWDPW 0.28
24 IPPRRYWEPW 0.28
25 IPPRRFWENW 0.3
26 IPPRRFWDNW 0.3
27 MPPRRYWEPW 0.3
28 MPPRRYWDPW 0.31
29 WPPRRFWPPW 0.31
30 MPPRRFWDNW 0.32
31 MPPRRFWENW 0.32
32 IPPDRFWPPW 0.33
33 IPPRRFWPMW 0.33
34 MPPDRFWPPW 0.35
35 MPPRRFWPMW 0.36
36 IPPRRYWPPW 0.37
37 WPPKRFWDPW 0.38
38 WPPKRFWEPW 0.38
39 IPPRRFWPNW 0.39
40 IPPKRFWEMW 0.4
41 IPPKRFWDMW 0.4
42 MPPRRYWPPW 0.4
43 MPPRRFWPNW 0.41
44 IPERRFWDPW 0.41
45 IPERRFWEPW 0.41
46 MPPKRFWEMW 0.42
47 MPERRFWEPW 0.43
48 MPPKRFWDMW 0.43
49 IPPKRYWEPW 0.44
50 IPPKRYWDPW 0.44
51 MPERRFWDPW 0.44
52 IPPRRFREPW 0.45
53 IPPKRFWENW 0.45
54 IPPRRFRDPW 0.45
55 IPPKRFWDNW 0.46
56 MPPKRYWDPW 0.46
57 WPPDRFWDPW 0.46
58 WPPRRFWEMW 0.46
59 MPPKRYWEPW 0.46
60 WPPDRFWEPW 0.46
61 MPPRRFRDPW 0.47
62 MPPRRFREPW 0.47
63 WPPRRFWDMW 0.47
64 WPPKRFWPPW 0.47
65 IPPDRFWDMW 0.48
66 MPPKRFWDNW 0.48
67 MPPKRFWENW 0.48
68 IPPDRFWEMW 0.48
69 IPPKRFWPMW 0.49
70 WPPRRYWEPW 0.5
71 IPERRFWPPW 0.5
72 WPPRRYWDPW 0.5
73 MPPDRFWEMW 0.51
74 MPPDRFWDMW 0.51
75 MPPKRFWPMW 0.51
76 WPPRRFWENW 0.52
77 WPPRRFWDNW 0.52
78 IPPDRYWDPW 0.52
79 IPPDRYWEPW 0.52
80 IPPKRYWPPW 0.53
81 IPPRRYWEMW 0.53
82 MPERRFWPPW 0.53
83 IPPRRYWDMW 0.53
84 IPPKRFWPNW 0.54
85 IPPDRFWDNW 0.54
86 MPPDRYWEPW 0.54
87 IPPDRFWENW 0.54
88 IPPRRFRPPW 0.54
89 MPPRRYWDMW 0.55
90 MPPKRYWPPW 0.55
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 IPPRRFWPPW

4.42

-8.0

-3.58
2 IPPDRFWEPW

4.62

-8.08

-3.46
3 IPPKRFWPPW

4.57

-8.02

-3.45
4 MPPKRFWPPW

5.34

-8.67

-3.33
5 MPPKRFWEPW

5.44

-8.54

-3.1
6 MPPRRFWDPW

4.33

-7.38

-3.05
7 IPPRRFWEPW

4.47

-7.45

-2.98
8 IPPKRFWDPW

5.53

-8.48

-2.95
9 MPPDRFWDPW

5.22

-8.15

-2.93
10 MPPRRFWEPW

4.36

-7.27

-2.91
11 IPPRRYWDPW

4.46

-7.34

-2.88
12 MPPDRFWEPW

4.36

-7.23

-2.87
13 WPPRRFWEPW

5.88

-8.71

-2.83
14 IPPKRFWEPW

4.84

-7.67

-2.83
15 MPPRRFWPPW

5.67

-8.49

-2.82
16 IPPRRFWDPW

5.53

-8.29

-2.76
17 IPPDRFWDPW

5.0

-7.75

-2.75
18 MPPKRFWDPW

5.85

-8.57

-2.72
19 WPPRRFWPPW

5.52

-8.1

-2.58
20 MPPRRYWEPW

4.41

-6.95

-2.54
21 MPPRRYWDPW

5.93

-8.23

-2.3
22 WPPRRFWDPW

5.8

-8.1

-2.3
23 IPPRRFWDMW

4.73

-6.91

-2.18
24 IPPRRFWDNW

4.88

-6.92

-2.04
25 MPPRRFWDNW

5.92

-7.57

-1.65
26 MPPRRFWEMW

4.42

-5.95

-1.53
27 IPPRRFWENW

4.96

-6.47

-1.51
28 MPPRRFWDMW

6.35

-7.48

-1.13
29 IPPRRFWEMW

5.76

-6.76

-1.0
30 IPPRRYWEPW

6.87

-6.74

0.13

 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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