Predicted ligand sequences (modelled structure)


ADAN-name: NBP2_1YN8-17.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 3.882 ΔGbinding -0.351
TOTAL
 3.531
Backbone Hb -1.525 Cis_bond 0.000
Sidechain Hb -1.525 Torsional clash 1.113
Van der Waals -5.032 Backbone clash 0.024
Electrostatics 0.160 Helix dipole 0.000
Solvation Polar 6.615 Water bridges -0.038
Solvation Hyd -7.080 Disulfide 0.000
VdW clashes 2.169 Electrost. Kon -0.031
Entropy sc 0.937 Part.cov.bonds 0.000
Entropy mc

3.886

 ΔGstability

21.083
       

Predicted ligand sequences for model [NBP2_1YN8-17.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_1YN8-17.PDB  

(data)
# Predicted Sequences Value Calculate
1 RRYMRGHKL 0.0
2 RRYMWGHKL 0.03
3 RRWMRGHKL 0.03
4 RRWMWGHKL 0.06
5 RRYMRGHKY 0.08
6 RRFMRGHKL 0.08
7 RRYMFGHKL 0.08
8 RRWMRGHKY 0.1
9 RRFMWGHKL 0.11
10 RRYMWGHKY 0.11
11 RRWMFGHKL 0.11
12 RRWMWGHKY 0.13
13 RRFMRGHKY 0.15
14 RRYMFGHKY 0.15
15 RRFMFGHKL 0.16
16 RRFMWGHKY 0.18
17 YRYMRGHKL 0.18
18 RRWMFGHKY 0.18
19 YRWMRGHKL 0.21
20 YRYMWGHKL 0.21
21 RRFMFGHKY 0.23
22 RRYMRGHRL 0.24
23 RRYMRGHKF 0.24
24 YRWMWGHKL 0.24
25 YRFMRGHKL 0.26
26 RRYMRGRKL 0.26
27 YRYMRGHKY 0.26
28 YRYMFGHKL 0.26
29 RRWMRGHRL 0.27
30 RRYMWGHKF 0.27
31 RRWMRGHKF 0.27
32 RRYMWGHRL 0.27
33 YRWMRGHKY 0.28
34 YRYMWGHKY 0.29
35 RRYMWGRKL 0.29
36 YRWMFGHKL 0.29
37 YRFMWGHKL 0.29
38 RRWMRGRKL 0.29
39 RRWMWGHKF 0.3
40 RRWMWGHRL 0.3
41 YRWMWGHKY 0.31
42 RRYRRGHKL 0.31
43 RRFMRGHKF 0.32
44 RRYMRGHRY 0.32
45 RRYMFGHRL 0.32
46 RRWMWGRKL 0.32
47 RRFMRGHRL 0.32
48 RRYMFGHKF 0.32
49 RRWRRGHKL 0.33
50 RRYMRGRKY 0.34
51 YRYMFGHKY 0.34
52 YRFMRGHKY 0.34
53 RRFMRGRKL 0.34
54 RRYMFGRKL 0.34
55 RRYRWGHKL 0.34
56 YRFMFGHKL 0.34
57 RRFMWGHKF 0.35
58 RRFMWGHRL 0.35
59 RRWMFGHRL 0.35
60 RRWMRGHRY 0.35
61 RRWMFGHKF 0.35
62 RRYMWGHRY 0.35
63 RRWRWGHKL 0.36
64 YRWMFGHKY 0.36
65 RRFMWGRKL 0.37
66 FRYMRGHKL 0.37
67 RRYMWGRKY 0.37
68 RRWMFGRKL 0.37
69 YRFMWGHKY 0.37
70 RRWMRGRKY 0.37
71 RRWMWGHRY 0.38
72 RRYRRGHKY 0.38
73 RRYRFGHKL 0.39
74 RRFRRGHKL 0.39
75 RRFMFGHRL 0.4
76 RRFMFGHKF 0.4
77 FRYMWGHKL 0.4
78 RRYMFGHRY 0.4
79 RRWMWGRKY 0.4
80 RRFMRGHRY 0.4
81 FRWMRGHKL 0.4
82 RRWRRGHKY 0.41
83 RRWRFGHKL 0.41
84 RRYRWGHKY 0.41
85 YRFMFGHKY 0.41
86 YRYMRGHRL 0.42
87 RRFRWGHKL 0.42
88 YRYMRGHKF 0.42
89 RRWMFGHRY 0.42
90 RRFMRGRKY 0.42
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 RRYMRGHKF

3.5

-12.92

-9.42
2 RRYMRGRKL

3.94

-12.0

-8.06
3 RRYMRGHKL

3.91

-11.75

-7.84
4 RRYMRGHRL

4.32

-11.71

-7.39
5 YRFMRGHKL

3.55

-10.42

-6.87
6 RRFMRGHKY

2.53

-8.85

-6.32
7 RRFMWGHKY

3.51

-9.61

-6.1
8 RRYMWGHKF

3.64

-9.71

-6.07
9 RRYMFGHKY

3.09

-9.14

-6.05
10 RRWMWGHKL

3.24

-9.19

-5.95
11 YRYMRGHKL

3.79

-9.72

-5.93
12 RRFMWGHKL

3.65

-9.4

-5.75
13 YRYMRGHKY

4.31

-9.89

-5.58
14 RRFMFGHKL

4.01

-9.58

-5.57
15 RRFMRGHKL

3.58

-9.04

-5.46
16 RRYMFGHKL

3.6

-8.99

-5.39
17 RRWMFGHKL

2.62

-7.97

-5.35
18 RRYMRGHKY

4.03

-9.28

-5.25
19 RRYMWGHKL

3.02

-8.22

-5.2
20 RRWMRGHRL

2.81

-7.94

-5.13
21 YRYMWGHKL

2.8

-7.7

-4.9
22 YRWMRGHKL

3.06

-7.91

-4.85
23 RRWMFGHKY

2.49

-7.3

-4.81
24 RRFMFGHKY

4.45

-8.96

-4.51
25 RRWMRGHKL

3.87

-8.08

-4.21
26 RRWMWGHKY

4.05

-8.26

-4.21
27 RRWMRGHKY

4.59

-8.76

-4.17
28 YRWMWGHKL

3.69

-7.45

-3.76
29 YRYMFGHKL

3.57

-7.27

-3.7
30 RRYMWGHKY

4.54

-6.58

-2.04

 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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