Predicted ligand sequences (modelled structure)


ADAN-name: BBC1_2SRC-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 5.298 ΔGbinding -1.514
TOTAL
 3.784
Backbone Hb -0.637 Cis_bond 0.000
Sidechain Hb -0.638 Torsional clash 0.321
Van der Waals -4.760 Backbone clash 0.002
Electrostatics 0.468 Helix dipole 0.000
Solvation Polar 4.019 Water bridges 0.000
Solvation Hyd -7.635 Disulfide 0.000
VdW clashes 1.408 Electrost. Kon 0.649
Entropy sc 0.611 Part.cov.bonds 0.000
Entropy mc

4.681

 ΔGstability

94.753
       

Predicted ligand sequences for model [BBC1_2SRC-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).
 
  BBC1_2SRC-19.PDB  

(data)
# Predicted Sequences Value Calculate
1 MIHRIGKHW 0.0
2 MIIRIGKHW 0.01
3 MIVRIGKHW 0.07
4 MILRIGKHW 0.13
5 MIHRNGKHW 0.14
6 MIIRNGKHW 0.16
7 MIVRNGKHW 0.21
8 IIHRIGKHW 0.27
9 MILRNGKHW 0.28
10 MIHRIGRHW 0.28
11 IIIRIGKHW 0.28
12 MIHKIGKHW 0.29
13 MIIRIGRHW 0.29
14 MIIKIGKHW 0.3
15 IIVRIGKHW 0.34
16 MIVRIGRHW 0.35
17 MIVKIGKHW 0.36
18 MIHRPGKHW 0.38
19 IILRIGKHW 0.4
20 MIIRPGKHW 0.4
21 MILRIGRHW 0.41
22 IIHRNGKHW 0.41
23 MIHRNGRHW 0.42
24 MILKIGKHW 0.42
25 MIHKNGKHW 0.43
26 IIIRNGKHW 0.43
27 MIIRNGRHW 0.44
28 MIHRWGKHW 0.44
29 MIIKNGKHW 0.45
30 MIVRPGKHW 0.45
31 MIIRWGKHW 0.46
32 IIVRNGKHW 0.48
33 MIVRNGRHW 0.49
34 MIVKNGKHW 0.5
35 MIVRWGKHW 0.51
36 MILRPGKHW 0.52
37 IILRNGKHW 0.55
38 MILRNGRHW 0.55
39 IIHRIGRHW 0.55
40 MILKNGKHW 0.56
41 IIHKIGKHW 0.56
42 IIIRIGRHW 0.56
43 IIIKIGKHW 0.57
44 MIHKIGRHW 0.57
45 MILRWGKHW 0.57
46 MIIKIGRHW 0.58
47 IIVRIGRHW 0.62
48 IIVKIGKHW 0.63
49 MIVKIGRHW 0.64
50 IIHRPGKHW 0.65
51 MIHRPGRHW 0.66
52 IIIRPGKHW 0.67
53 MIHKPGKHW 0.67
54 MIIRPGRHW 0.68
55 IILRIGRHW 0.68
56 IIHRNGRHW 0.69
57 MIIKPGKHW 0.69
58 IILKIGKHW 0.69
59 IIHKNGKHW 0.7
60 MILKIGRHW 0.7
61 MIHKNGRHW 0.71
62 IIHRWGKHW 0.71
63 IIIRNGRHW 0.71
64 MIIKNGRHW 0.72
65 MIHRWGRHW 0.72
66 IIIKNGKHW 0.72
67 IIVRPGKHW 0.72
68 IIIRWGKHW 0.73
69 MIVRPGRHW 0.73
70 MIHKWGKHW 0.73
71 MIIRWGRHW 0.73
72 MIIKWGKHW 0.74
73 MIVKPGKHW 0.74
74 IIVRNGRHW 0.76
75 IIVKNGKHW 0.77
76 MIVKNGRHW 0.78
77 IIVRWGKHW 0.78
78 IILRPGKHW 0.79
79 MIVRWGRHW 0.79
80 MIVKWGKHW 0.8
81 MILRPGRHW 0.8
82 MILKPGKHW 0.8
83 IILRNGRHW 0.82
84 IILKNGKHW 0.83
85 IILRWGKHW 0.84
86 MILKNGRHW 0.84
87 IIHKIGRHW 0.84
88 IIIKIGRHW 0.85
89 MILRWGRHW 0.85
90 MILKWGKHW 0.86
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 MIHRIGKHW

6.54

-10.74

-4.2
2 MIIRNGKHW

6.96

-10.76

-3.8
3 MILRIGRHW

7.26

-10.89

-3.63
4 MIIKNGKHW

6.55

-10.17

-3.62
5 MIIRPGKHW

6.74

-10.27

-3.53
6 MIIRNGRHW

7.05

-10.46

-3.41
7 MIVRPGKHW

6.97

-10.27

-3.3
8 MIIRIGRHW

6.67

-9.94

-3.27
9 MIIRIGKHW

6.23

-9.42

-3.19
10 MILRNGKHW

6.0

-8.93

-2.93
11 MILKIGKHW

6.72

-9.34

-2.62
12 MIIKIGKHW

5.98

-8.22

-2.24
13 IIHRIGKHW

7.52

-9.59

-2.07
14 MIVRIGKHW

6.9

-8.94

-2.04
15 MIHRNGRHW

6.77

-8.79

-2.02
16 MIVRNGKHW

7.3

-9.31

-2.01
17 IILRIGKHW

7.68

-9.59

-1.91
18 MIHRPGKHW

7.21

-9.04

-1.83
19 MIHKNGKHW

6.41

-8.13

-1.72
20 MIHKIGKHW

6.99

-8.64

-1.65
21 IIIRNGKHW

7.16

-8.74

-1.58
22 MIHRNGKHW

6.69

-8.21

-1.52
23 MIVRIGRHW

7.15

-8.63

-1.48
24 MILRIGKHW

6.75

-8.09

-1.34
25 MIVKIGKHW

7.72

-8.84

-1.12
26 IIIRIGKHW

7.43

-8.25

-0.82
27 MIHRIGRHW

7.2

-7.98

-0.78
28 IIHRNGKHW

7.37

-8.02

-0.65
29 MIHRWGKHW

6.65

-6.72

-0.07
30 IIVRIGKHW

7.98

-7.73

0.25

 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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