Predicted ligand sequences (modelled structure)


ADAN-name: NBP2_1GCQ-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 5.718 ΔGbinding 0.500
TOTAL
 6.218
Backbone Hb -0.637 Cis_bond 0.000
Sidechain Hb -0.637 Torsional clash 1.506
Van der Waals -4.127 Backbone clash 0.149
Electrostatics 0.095 Helix dipole 0.000
Solvation Polar 4.005 Water bridges -0.019
Solvation Hyd -6.506 Disulfide 0.000
VdW clashes 4.236 Electrost. Kon 0.077
Entropy sc 0.717 Part.cov.bonds 0.000
Entropy mc

1.793

 ΔGstability

41.795
       

Predicted ligand sequences for model [NBP2_1GCQ-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).
 
  NBP2_1GCQ-1.PDB  

(data)
# Predicted Sequences Value Calculate
1 FRRHRWRRRF 0.0
2 FRRHRRRRRF 0.12
3 FRRHKWRRRF 0.13
4 FRRHRFRRRF 0.15
5 FRRHHWRRRF 0.23
6 FRRHKRRRRF 0.25
7 FRRKRWRRRF 0.26
8 FRRRRWRRRF 0.27
9 FRRHKFRRRF 0.28
10 FRRHHRRRRF 0.35
11 FRRHRWRRRW 0.36
12 FRKHRWRRRF 0.36
13 FRRHRWRHRF 0.37
14 FRRKRRRRRF 0.38
15 FRRHHFRRRF 0.38
16 FRRKKWRRRF 0.39
17 FRRRRRRRRF 0.39
18 FRRKRFRRRF 0.4
19 FRRRKWRRRF 0.4
20 FRRRRFRRRF 0.42
21 FRRHRWRRRY 0.42
22 FRSHRWRRRF 0.47
23 FRRHRRRRRW 0.48
24 FRKHRRRRRF 0.48
25 FRRHRRRHRF 0.49
26 FRRHRWRKRF 0.49
27 FRRKHWRRRF 0.49
28 FRRHKWRHRF 0.5
29 FRRHKWRRRW 0.5
30 FRRRHWRRRF 0.5
31 FRKHKWRRRF 0.5
32 FRKHRFRRRF 0.51
33 FRRHRFRRRW 0.51
34 FRRKKRRRRF 0.51
35 FRRRKRRRRF 0.52
36 FRRHRFRHRF 0.52
37 FRRHRRRRRY 0.54
38 FRRKKFRRRF 0.54
39 FRRHKWRRRY 0.55
40 FRRRKFRRRF 0.55
41 FRRHRFRRRY 0.57
42 FRSHRRRRRF 0.59
43 FRRHHWRHRF 0.6
44 FRRHHWRRRW 0.6
45 FRKHHWRRRF 0.6
46 FRSHKWRRRF 0.6
47 FRRHRRRKRF 0.61
48 FRKHKRRRRF 0.61
49 FRRKHRRRRF 0.61
50 FRSHRFRRRF 0.62
51 FRRHKRRHRF 0.62
52 FRRHKRRRRW 0.62
53 FRKKRWRRRF 0.62
54 FRRRHRRRRF 0.62
55 FRRKRWRRRW 0.62
56 FRRHKWRKRF 0.63
57 FRRRRWRRRW 0.63
58 FRKRRWRRRF 0.63
59 FRRKRWRHRF 0.63
60 FRKHKFRRRF 0.64
61 FRRKHFRRRF 0.64
62 FRRRRWRHRF 0.64
63 FRRHRFRKRF 0.64
64 FRRRHFRRRF 0.65
65 FRRHKFRRRW 0.65
66 FRRHKFRHRF 0.65
67 FRRHHWRRRY 0.66
68 FRRHKRRRRY 0.67
69 FRRKRWRRRY 0.68
70 FRRRRWRRRY 0.69
71 FRSHHWRRRF 0.7
72 FRRHKFRRRY 0.7
73 FRSHKRRRRF 0.72
74 FRRHHRRRRW 0.72
75 FRKHHRRRRF 0.72
76 FRRHHRRHRF 0.72
77 FRSKRWRRRF 0.73
78 FRRHHWRKRF 0.73
79 FRKHRWRHRF 0.73
80 FRKHRWRRRW 0.73
81 FRRHRWRHRW 0.73
82 FRRKRRRRRW 0.74
83 FRKHHFRRRF 0.74
84 FRKKRRRRRF 0.74
85 FRSRRWRRRF 0.74
86 FRRKRRRHRF 0.75
87 FRKKKWRRRF 0.75
88 FRSHKFRRRF 0.75
89 FRRRRRRRRW 0.75
90 FRRHKRRKRF 0.75
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 FRRHKRRRRF

4.43

-16.01

-11.58
2 FRKHRRRRRF

4.66

-15.81

-11.15
3 FRRKRRRRRF

4.27

-15.14

-10.87
4 FRRHHFRRRF

5.66

-15.49

-9.83
5 FRRRHWRRRF

6.31

-15.89

-9.58
6 FRRHRWRRRY

5.58

-14.97

-9.39
7 FRRKHWRRRF

6.24

-15.56

-9.32
8 FRRHRRRRRW

5.22

-14.41

-9.19
9 FRSHRWRRRF

5.87

-15.05

-9.18
10 FRRHRWRKRF

5.08

-14.17

-9.09
11 FRRHKWRRRW

5.5

-14.49

-8.99
12 FRRKRWRRRF

5.15

-14.03

-8.88
13 FRRRRRRRRF

6.24

-15.02

-8.78
14 FRRHKWRRRF

4.64

-13.41

-8.77
15 FRRHRFRRRF

6.58

-15.24

-8.66
16 FRRRRWRRRF

7.55

-16.09

-8.54
17 FRRRKWRRRF

5.35

-13.73

-8.38
18 FRRHRWRRRW

5.66

-13.94

-8.28
19 FRRHHWRRRF

4.91

-13.13

-8.22
20 FRRHRRRHRF

5.92

-14.03

-8.11
21 FRRHRWRRRF

5.48

-13.59

-8.11
22 FRRHRWRHRF

6.36

-14.39

-8.03
23 FRRHHRRRRF

3.65

-11.63

-7.98
24 FRRHKFRRRF

5.61

-13.47

-7.86
25 FRKHRWRRRF

4.76

-12.45

-7.69
26 FRRRRFRRRF

7.39

-14.52

-7.13
27 FRRKRFRRRF

4.24

-11.04

-6.8
28 FRRHRRRRRF

5.29

-11.54

-6.25
29 FRRHKWRHRF

6.52

-12.7

-6.18
30 FRRKKWRRRF

4.0

-9.9

-5.9

 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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