Predicted ligand sequences (modelled structure)


ADAN-name: BUD14_1CKA-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 10.639 ΔGbinding -1.135
TOTAL
 9.504
Backbone Hb -1.525 Cis_bond 0.000
Sidechain Hb -1.525 Torsional clash 0.608
Van der Waals -4.725 Backbone clash 0.014
Electrostatics 0.190 Helix dipole 0.000
Solvation Polar 5.630 Water bridges -0.010
Solvation Hyd -6.789 Disulfide 0.000
VdW clashes 1.748 Electrost. Kon 0.364
Entropy sc 0.575 Part.cov.bonds 0.000
Entropy mc

4.324

 ΔGstability

42.955
       

Predicted ligand sequences for model [BUD14_1CKA-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).
 
  BUD14_1CKA-19.PDB  

(data)
# Predicted Sequences Value Calculate
1 IRFFWGQCF 0.0
2 IRYFWGQCF 0.02
3 IRIFWGQCF 0.03
4 IRVFWGQCF 0.08
5 MRFFWGQCF 0.15
6 MRIFWGQCF 0.17
7 MRYFWGQCF 0.17
8 IRFFWGQKF 0.17
9 IRYFWGQKF 0.19
10 IRIFWGQKF 0.2
11 MRVFWGQCF 0.22
12 IRVFWGQKF 0.25
13 IRFFWGECF 0.25
14 IRYFWGECF 0.27
15 IRIFWGECF 0.28
16 MRFFWGQKF 0.32
17 IRVFWGECF 0.33
18 MRYFWGQKF 0.34
19 MRIFWGQKF 0.35
20 IRFFWGQRF 0.36
21 IRFFWGICF 0.37
22 IRFFWGMCF 0.37
23 IRYFWGQRF 0.38
24 IRYFWGICF 0.39
25 IRYFWGMCF 0.39
26 IRIFWGQRF 0.39
27 IRFFWGQWF 0.4
28 MRVFWGQKF 0.4
29 MRFFWGECF 0.4
30 IRIFWGMCF 0.4
31 IRIFWGICF 0.4
32 IRYFWGQWF 0.42
33 MRYFWGECF 0.42
34 IRFFWGEKF 0.42
35 IRIFWGQWF 0.42
36 MRIFWGECF 0.43
37 IRVFWGQRF 0.44
38 IRYFWGEKF 0.45
39 IRVFWGICF 0.45
40 IRIFWGEKF 0.45
41 IRVFWGMCF 0.45
42 IRVFWGQWF 0.47
43 MRVFWGECF 0.48
44 IRVFWGEKF 0.5
45 MRFFWGQRF 0.51
46 MRFFWGMCF 0.52
47 MRFFWGICF 0.52
48 MRIFWGQRF 0.53
49 MRYFWGQRF 0.53
50 MRYFWGMCF 0.54
51 MRYFWGICF 0.54
52 IRFFWGIKF 0.54
53 MRIFWGICF 0.54
54 MRFFWGQWF 0.55
55 MRIFWGMCF 0.55
56 IRFFWGMKF 0.55
57 IRYFWGIKF 0.56
58 MRYFWGQWF 0.57
59 IRYFWGMKF 0.57
60 MRIFWGQWF 0.57
61 IRIFWGMKF 0.57
62 IRIFWGIKF 0.57
63 MRFFWGEKF 0.57
64 MRVFWGQRF 0.58
65 MRVFWGICF 0.59
66 MRYFWGEKF 0.59
67 MRVFWGMCF 0.6
68 MRIFWGEKF 0.6
69 IRFFWGERF 0.61
70 IRVFWGIKF 0.62
71 MRVFWGQWF 0.62
72 IRVFWGMKF 0.62
73 IRYFWGERF 0.63
74 IRIFWGERF 0.64
75 IRFFWGEWF 0.65
76 MRVFWGEKF 0.65
77 IRYFWGEWF 0.67
78 IRIFWGEWF 0.68
79 IRVFWGERF 0.69
80 MRFFWGIKF 0.69
81 MRFFWGMKF 0.69
82 MRYFWGIKF 0.71
83 MRIFWGIKF 0.72
84 MRYFWGMKF 0.72
85 MRIFWGMKF 0.72
86 IRFFWGIRF 0.73
87 IRFFWGMRF 0.73
88 IRVFWGEWF 0.73
89 IRYFWGMRF 0.75
90 IRYFWGIRF 0.75
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 IRVFWGQKF

3.61

-11.53

-7.92
2 IRIFWGQRF

4.12

-11.94

-7.82
3 IRIFWGQKF

4.19

-11.91

-7.72
4 MRIFWGQKF

3.79

-11.28

-7.49
5 IRYFWGQKF

3.95

-11.43

-7.48
6 IRFFWGQKF

3.94

-11.38

-7.44
7 MRFFWGQKF

4.08

-11.31

-7.23
8 MRYFWGQKF

3.86

-10.6

-6.74
9 IRYFWGQRF

3.99

-10.7

-6.71
10 IRYFWGICF

3.8

-10.42

-6.62
11 IRFFWGMCF

3.82

-10.29

-6.47
12 MRVFWGQKF

4.4

-10.72

-6.32
13 IRYFWGECF

3.78

-10.04

-6.26
14 IRFFWGQCF

3.61

-9.63

-6.02
15 IRIFWGECF

3.65

-9.65

-6.0
16 IRIFWGQCF

3.85

-9.81

-5.96
17 IRYFWGMCF

3.87

-9.75

-5.88
18 IRVFWGQCF

3.59

-9.17

-5.58
19 MRYFWGQCF

4.12

-9.64

-5.52
20 IRFFWGECF

3.96

-9.43

-5.47
21 IRIFWGMCF

3.69

-9.01

-5.32
22 IRYFWGQCF

3.69

-8.96

-5.27
23 IRVFWGECF

3.62

-8.85

-5.23
24 IRFFWGICF

4.25

-9.42

-5.17
25 IRFFWGQWF

5.12

-9.54

-4.42
26 IRFFWGQRF

4.21

-8.6

-4.39
27 MRVFWGQCF

4.43

-8.73

-4.3
28 MRIFWGQCF

4.66

-8.96

-4.3
29 MRFFWGQCF

4.91

-9.15

-4.24
30 MRFFWGECF

4.8

-7.88

-3.08

 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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