Predicted ligand sequences (modelled structure)


ADAN-name: BZZ1-D2_2A28-17.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 3.341 ΔGbinding 0.410
TOTAL
 3.751
Backbone Hb -0.638 Cis_bond 0.000
Sidechain Hb -0.637 Torsional clash 0.331
Van der Waals -3.978 Backbone clash 0.114
Electrostatics 0.451 Helix dipole 0.000
Solvation Polar 4.355 Water bridges -0.177
Solvation Hyd -5.321 Disulfide 0.000
VdW clashes 1.910 Electrost. Kon 0.402
Entropy sc 0.657 Part.cov.bonds 0.000
Entropy mc

3.056

 ΔGstability

21.466
       

Predicted ligand sequences for model [BZZ1-D2_2A28-17.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).
 
  BZZ1-D2_2A28-17.PDB  

(data)
# Predicted Sequences Value Calculate
1 FPFVRGRRY 0.0
2 FPFVRGRRK 0.0
3 FPWVRGRRY 0.03
4 FPWVRGRRK 0.03
5 FPYVRGRRY 0.12
6 FPYVRGRRK 0.12
7 RPFVRGRRK 0.12
8 RPFVRGRRY 0.12
9 RPWVRGRRY 0.15
10 RPWVRGRRK 0.15
11 FPFIRGRRK 0.16
12 FPFIRGRRY 0.16
13 FPWIRGRRY 0.19
14 FPWIRGRRK 0.19
15 FPRVRGRRK 0.19
16 FPRVRGRRY 0.19
17 FPKVRGRRY 0.2
18 FPKVRGRRK 0.2
19 RPYVRGRRK 0.24
20 RPYVRGRRY 0.24
21 FPYIRGRRK 0.28
22 FPYIRGRRY 0.28
23 RPFIRGRRK 0.28
24 RPFIRGRRY 0.28
25 RPRVRGRRK 0.31
26 RPWIRGRRY 0.31
27 RPWIRGRRK 0.31
28 RPRVRGRRY 0.31
29 RPKVRGRRK 0.32
30 RPKVRGRRY 0.32
31 FPRIRGRRY 0.35
32 FPRIRGRRK 0.35
33 FPKIRGRRK 0.36
34 FPKIRGRRY 0.36
35 RPYIRGRRK 0.4
36 RPYIRGRRY 0.4
37 RPRIRGRRK 0.47
38 RPRIRGRRY 0.47
39 RPKIRGRRK 0.48
40 RPKIRGRRY 0.48
41 FPFVRGRRW 0.54
42 FPWVRGRRW 0.57
43 HPFVRGRRK 0.58
44 HPFVRGRRY 0.58
45 LPFVRGRRY 0.58
46 LPFVRGRRK 0.58
47 HPWVRGRRK 0.61
48 HPWVRGRRY 0.61
49 LPWVRGRRK 0.61
50 LPWVRGRRY 0.61
51 FPYVRGRRW 0.66
52 RPFVRGRRW 0.66
53 LPYVRGRRK 0.69
54 LPYVRGRRY 0.7
55 HPYVRGRRK 0.7
56 HPYVRGRRY 0.7
57 RPWVRGRRW 0.7
58 FPFIRGRRW 0.7
59 FPWIRGRRW 0.73
60 FPRVRGRRW 0.73
61 FPKVRGRRW 0.74
62 LPFIRGRRY 0.74
63 LPFIRGRRK 0.74
64 HPFIRGRRY 0.74
65 HPFIRGRRK 0.74
66 LPRVRGRRK 0.76
67 LPRVRGRRY 0.77
68 HPRVRGRRK 0.77
69 HPRVRGRRY 0.77
70 HPWIRGRRY 0.77
71 HPWIRGRRK 0.77
72 LPWIRGRRK 0.77
73 LPWIRGRRY 0.77
74 LPKVRGRRY 0.78
75 LPKVRGRRK 0.78
76 RPYVRGRRW 0.78
77 HPKVRGRRY 0.78
78 HPKVRGRRK 0.78
79 FPYIRGRRW 0.82
80 RPFIRGRRW 0.82
81 RPRVRGRRW 0.85
82 RPWIRGRRW 0.85
83 LPYIRGRRY 0.85
84 LPYIRGRRK 0.85
85 HPYIRGRRK 0.86
86 HPYIRGRRY 0.86
87 RPKVRGRRW 0.86
88 FPRIRGRRW 0.89
89 FPKIRGRRW 0.9
90 LPRIRGRRK 0.92
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 RPWVRGRRK

3.69

-12.82

-9.13
2 FPRVRGRRK

3.36

-12.24

-8.88
3 FPWVRGRRK

3.63

-12.05

-8.42
4 FPYVRGRRY

3.78

-11.84

-8.06
5 FPWIRGRRK

3.55

-11.34

-7.79
6 FPYIRGRRY

3.27

-10.78

-7.51
7 RPFVRGRRK

3.34

-10.82

-7.48
8 FPKVRGRRY

4.94

-12.38

-7.44
9 FPFIRGRRK

3.92

-11.31

-7.39
10 RPYVRGRRK

3.6

-10.98

-7.38
11 FPWIRGRRY

4.8

-12.15

-7.35
12 FPKVRGRRK

3.55

-10.82

-7.27
13 FPYVRGRRK

4.14

-11.23

-7.09
14 FPFVRGRRK

3.78

-10.86

-7.08
15 FPRVRGRRY

4.2

-10.84

-6.64
16 RPKVRGRRY

4.34

-10.96

-6.62
17 RPYVRGRRY

4.28

-10.89

-6.61
18 FPWVRGRRY

3.59

-10.04

-6.45
19 FPFIRGRRY

4.14

-10.57

-6.43
20 RPFIRGRRY

4.8

-10.89

-6.09
21 FPFVRGRRY

4.71

-10.78

-6.07
22 RPWIRGRRY

4.77

-10.72

-5.95
23 RPWVRGRRY

4.38

-10.33

-5.95
24 RPRVRGRRY

4.19

-10.11

-5.92
25 FPYIRGRRK

4.56

-10.45

-5.89
26 RPRVRGRRK

4.38

-10.27

-5.89
27 RPFIRGRRK

4.15

-9.94

-5.79
28 RPWIRGRRK

4.28

-9.8

-5.52
29 RPKVRGRRK

4.36

-9.68

-5.32
30 RPFVRGRRY

4.09

-9.3

-5.21

 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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