Predicted ligand sequences (modelled structure)


ADAN-name: BUD14_1GCQ-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 3.932 ΔGbinding -1.064
TOTAL
 2.868
Backbone Hb -2.412 Cis_bond 0.000
Sidechain Hb -2.412 Torsional clash 0.506
Van der Waals -5.075 Backbone clash 0.014
Electrostatics 0.173 Helix dipole 0.000
Solvation Polar 6.784 Water bridges -0.005
Solvation Hyd -7.216 Disulfide 0.000
VdW clashes 3.884 Electrost. Kon 0.391
Entropy sc 0.518 Part.cov.bonds 0.000
Entropy mc

3.800

 ΔGstability

30.803
       

Predicted ligand sequences for model [BUD14_1GCQ-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_1GCQ-19.PDB  

(data)
# Predicted Sequences Value Calculate
1 IRIFIGKSW 0.0
2 IRFFIGKSW 0.0
3 IRYFIGKSW 0.04
4 IRFFFGKSW 0.06
5 IRIFWGKSW 0.06
6 IRIFFGKSW 0.06
7 IRFFWGKSW 0.06
8 IRWFIGKSW 0.07
9 IRYFFGKSW 0.09
10 MRFFIGKSW 0.1
11 MRIFIGKSW 0.1
12 IRFFMGKSW 0.1
13 IRYFWGKSW 0.1
14 IRIFMGKSW 0.1
15 IRVFIGKSW 0.11
16 IRWFFGKSW 0.12
17 IRWFWGKSW 0.13
18 IRYFMGKSW 0.14
19 MRYFIGKSW 0.14
20 MRIFWGKSW 0.16
21 IRWFMGKSW 0.16
22 MRFFWGKSW 0.16
23 MRFFFGKSW 0.16
24 MRIFFGKSW 0.16
25 IRVFFGKSW 0.17
26 MRWFIGKSW 0.17
27 IRVFWGKSW 0.17
28 MRYFFGKSW 0.19
29 MRFFMGKSW 0.2
30 MRIFMGKSW 0.2
31 MRYFWGKSW 0.2
32 IRVFMGKSW 0.21
33 MRVFIGKSW 0.21
34 MRWFFGKSW 0.22
35 MRWFWGKSW 0.23
36 MRYFMGKSW 0.24
37 MRVFWGKSW 0.27
38 IRFFIGRSW 0.27
39 MRWFMGKSW 0.27
40 MRVFFGKSW 0.27
41 IRIFIGRSW 0.28
42 MRVFMGKSW 0.31
43 IRYFIGRSW 0.31
44 IRFFFGRSW 0.33
45 IRFFWGRSW 0.33
46 IRIFFGRSW 0.33
47 IRFFKGKSW 0.34
48 IRIFWGRSW 0.34
49 IRIFKGKSW 0.34
50 IRWFIGRSW 0.34
51 IRIFMGRSW 0.37
52 IRYFWGRSW 0.37
53 IRYFKGKSW 0.37
54 IRYFFGRSW 0.37
55 IRFFMGRSW 0.37
56 MRIFIGRSW 0.38
57 IRVFIGRSW 0.38
58 MRFFIGRSW 0.38
59 IRWFKGKSW 0.4
60 IRWFWGRSW 0.4
61 IRWFFGRSW 0.4
62 MRYFIGRSW 0.41
63 IRYFMGRSW 0.41
64 MRIFFGRSW 0.43
65 MRFFWGRSW 0.43
66 MRFFFGRSW 0.43
67 MRFFKGKSW 0.44
68 IRVFWGRSW 0.44
69 IRWFMGRSW 0.44
70 IRVFFGRSW 0.44
71 MRIFWGRSW 0.44
72 MRWFIGRSW 0.44
73 MRIFKGKSW 0.44
74 IRVFKGKSW 0.45
75 MRFFMGRSW 0.47
76 MRYFKGKSW 0.47
77 MRIFMGRSW 0.47
78 MRYFWGRSW 0.47
79 MRYFFGRSW 0.47
80 IRVFMGRSW 0.48
81 MRVFIGRSW 0.49
82 MRWFFGRSW 0.5
83 MRWFWGRSW 0.5
84 MRWFKGKSW 0.5
85 MRYFMGRSW 0.51
86 MRWFMGRSW 0.54
87 MRVFFGRSW 0.54
88 MRVFWGRSW 0.55
89 MRVFKGKSW 0.55
90 MRVFMGRSW 0.58
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 IRIFIGKSW

3.88

-7.85

-3.97
2 MRYFFGKSW

3.71

-7.47

-3.76
3 IRFFMGKSW

3.8

-6.98

-3.18
4 IRIFMGKSW

3.76

-6.75

-2.99
5 IRWFMGKSW

3.55

-6.25

-2.7
6 IRYFIGKSW

4.05

-6.67

-2.62
7 IRYFMGKSW

3.8

-6.39

-2.59
8 IRVFIGKSW

3.92

-6.47

-2.55
9 IRWFIGKSW

3.7

-6.24

-2.54
10 IRYFWGKSW

2.79

-5.27

-2.48
11 MRWFIGKSW

3.76

-6.23

-2.47
12 IRVFFGKSW

3.73

-6.08

-2.35
13 IRIFWGKSW

3.78

-6.09

-2.31
14 IRIFFGKSW

3.88

-6.07

-2.19
15 IRWFFGKSW

3.71

-5.72

-2.01
16 MRFFFGKSW

3.71

-5.72

-2.01
17 IRFFFGKSW

3.81

-5.68

-1.87
18 IRFFWGKSW

3.77

-5.54

-1.77
19 MRIFMGKSW

4.21

-5.97

-1.76
20 IRYFFGKSW

3.73

-5.47

-1.74
21 IRFFIGKSW

3.88

-5.56

-1.68
22 MRIFIGKSW

3.96

-5.61

-1.65
23 IRWFWGKSW

4.02

-5.63

-1.61
24 IRVFWGKSW

3.77

-5.34

-1.57
25 MRIFWGKSW

4.06

-5.57

-1.51
26 MRFFIGKSW

4.16

-5.56

-1.4
27 MRYFIGKSW

4.15

-5.48

-1.33
28 MRFFMGKSW

4.35

-5.58

-1.23
29 MRFFWGKSW

4.87

-5.89

-1.02
30 MRIFFGKSW

4.64

-5.55

-0.91

 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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