Predicted ligand sequences (modelled structure)


ADAN-name: BBC1_1FYN-1.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 11.140 ΔGbinding -4.898
TOTAL
 6.242
Backbone Hb -1.525 Cis_bond 0.000
Sidechain Hb -1.525 Torsional clash 1.231
Van der Waals -4.800 Backbone clash 0.419
Electrostatics -0.428 Helix dipole 0.000
Solvation Polar 4.509 Water bridges 0.000
Solvation Hyd -7.782 Disulfide 0.000
VdW clashes 1.633 Electrost. Kon -0.559
Entropy sc 1.565 Part.cov.bonds 0.000
Entropy mc

2.783

 ΔGstability

68.494
       

Predicted ligand sequences for model [BBC1_1FYN-1.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_1FYN-1.PDB  

(data)
# Predicted Sequences Value Calculate
1 RMFRKFRRRW 0.0
2 RMFRRFRRRW 0.04
3 RMFRKFRRRY 0.04
4 RMFRKRRRRW 0.06
5 RMFRRFRRRY 0.08
6 RMFRKRRRRY 0.1
7 RMFRRRRRRW 0.1
8 RMFRKFRRRF 0.1
9 RMFRRFRRRF 0.14
10 RMFRRRRRRY 0.14
11 RMFRKRRRRF 0.17
12 RMFRRRRRRF 0.21
13 RMWRKFRRRW 0.22
14 RMWRKFRRRY 0.26
15 RMWRRFRRRW 0.26
16 RMWRKRRRRW 0.29
17 RMWRRFRRRY 0.3
18 RMWRRRRRRW 0.32
19 RMWRKRRRRY 0.32
20 RMFRKHRRRW 0.33
21 RMWRKFRRRF 0.33
22 RMRRKFRRRW 0.35
23 RMWRRRRRRY 0.36
24 RMFRKHRRRY 0.36
25 RMWRRFRRRF 0.36
26 RMFRRHRRRW 0.37
27 RMWRKRRRRF 0.39
28 RMRRKFRRRY 0.39
29 RMRRRFRRRW 0.39
30 MMFRKFRRRW 0.4
31 RMFRRHRRRY 0.4
32 RMRRKRRRRW 0.41
33 RMWRRRRRRF 0.43
34 RMRRRFRRRY 0.43
35 RMFRKHRRRF 0.43
36 RMFRKFKRRW 0.43
37 MMFRKFRRRY 0.44
38 MMFRRFRRRW 0.44
39 RRFRKFRRRW 0.44
40 RMRRRRRRRW 0.45
41 RMRRKRRRRY 0.45
42 MMFRKRRRRW 0.46
43 RMRRKFRRRF 0.46
44 RMFRRFKRRW 0.46
45 RMFRKFKRRY 0.46
46 RMFRRHRRRF 0.47
47 MMFRRFRRRY 0.47
48 RRFRRFRRRW 0.47
49 KMFRKFRRRW 0.47
50 RRFRKFRRRY 0.47
51 RMFRKRKRRW 0.49
52 RMRRRRRRRY 0.49
53 RMRRRFRRRF 0.49
54 MMFRKFRRRF 0.5
55 RRFRKRRRRW 0.5
56 MMFRKRRRRY 0.5
57 MMFRRRRRRW 0.5
58 RMFRRFKRRY 0.5
59 RRFRRFRRRY 0.51
60 KMFRKFRRRY 0.51
61 KMFRRFRRRW 0.51
62 RMRRKRRRRF 0.52
63 RMFRKRKRRY 0.53
64 RMFRRRKRRW 0.53
65 KMFRKRRRRW 0.53
66 RMFRKFKRRF 0.53
67 MMFRRFRRRF 0.54
68 RRFRKRRRRY 0.54
69 RRFRKFRRRF 0.54
70 MMFRRRRRRY 0.54
71 KMFRRFRRRY 0.54
72 RRFRRRRRRW 0.54
73 RMWRKHRRRW 0.55
74 RMRRRRRRRF 0.56
75 KMFRKRRRRY 0.57
76 RMFRRRKRRY 0.57
77 KMFRRRRRRW 0.57
78 MMFRKRRRRF 0.57
79 KMFRKFRRRF 0.57
80 RMFRRFKRRF 0.57
81 RRFRRFRRRF 0.58
82 RRFRRRRRRY 0.58
83 RMFRKRKRRF 0.59
84 RMWRRHRRRW 0.59
85 RMWRKHRRRY 0.59
86 RRFRKRRRRF 0.6
87 KMFRRRRRRY 0.61
88 MMFRRRRRRF 0.61
89 KMFRRFRRRF 0.61
90 MMWRKFRRRW 0.62
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 RMRRRFRRRW

9.56

-21.46

-11.9
2 RMFRRRRRRF

9.24

-21.04

-11.8
3 RMFRKRRRRW

8.58

-19.82

-11.24
4 RMWRKFRRRW

9.01

-20.08

-11.07
5 RMWRRFRRRY

10.59

-21.64

-11.05
6 RMRRKFRRRY

9.38

-20.33

-10.95
7 RMWRRRRRRW

9.66

-20.39

-10.73
8 RMWRRFRRRW

10.29

-20.77

-10.48
9 RMFRRFRRRY

7.22

-17.6

-10.38
10 RMWRRRRRRY

10.65

-20.94

-10.29
11 RMFRRRRRRW

9.31

-19.52

-10.21
12 RMFRKFRRRF

9.63

-19.4

-9.77
13 RMFRKHRRRW

9.46

-19.22

-9.76
14 RMFRRHRRRW

9.32

-19.08

-9.76
15 RMFRKHRRRY

8.86

-18.43

-9.57
16 RMFRKRRRRF

8.76

-18.11

-9.35
17 RMFRRRRRRY

8.28

-17.59

-9.31
18 RMWRKRRRRY

7.82

-16.9

-9.08
19 RMWRRFRRRF

9.39

-18.35

-8.96
20 RMFRKFRRRY

10.13

-19.05

-8.92
21 RMWRKRRRRW

9.33

-18.0

-8.67
22 RMFRRFRRRF

10.02

-18.61

-8.59
23 RMFRKRRRRY

8.45

-17.01

-8.56
24 RMFRKFRRRW

9.94

-18.37

-8.43
25 RMWRKFRRRY

10.98

-19.23

-8.25
26 RMWRKFRRRF

8.89

-16.99

-8.1
27 RMWRKRRRRF

9.52

-17.57

-8.05
28 MMFRKFRRRW

8.5

-15.62

-7.12
29 RMRRKFRRRW

10.19

-16.68

-6.49
30 RMFRRFRRRW

8.29

-14.62

-6.33

 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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