Predicted ligand sequences (modelled structure)


ADAN-name: BZZ1-D2_G2B-ABO-7.PDB (view again the scoring matrix)

Starting poly-Ala ligand sequence and binding properties                 (Help)

position 1 2 3 4 5 6 7 8
poly-Ala
A
G
 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 1.142 ΔGbinding -2.254
TOTAL
 -1.112
Backbone Hb -0.637 Cis_bond 0.000
Sidechain Hb -0.638 Torsional clash 0.157
Van der Waals -2.985 Backbone clash 0.004
Electrostatics 0.356 Helix dipole 0.000
Solvation Polar 3.000 Water bridges -0.006
Solvation Hyd -4.118 Disulfide 0.000
VdW clashes 0.049 Electrost. Kon 0.367
Entropy sc 0.421 Part.cov.bonds 0.000
Entropy mc

1.781

 ΔGstability

46.288
       

Predicted ligand sequences for model [BZZ1-D2_G2B-ABO-7.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_G2B-ABO-7.PDB  

(data)
# Predicted Sequences Value Calculate
1 WFPREPFR 0.0
2 WFRREPFR 0.08
3 WFKREPFR 0.09
4 WFPREPRR 0.1
5 WMPREPFR 0.11
6 WFPREPPR 0.15
7 WFRREPRR 0.18
8 WMRREPFR 0.19
9 WFKREPRR 0.19
10 WMKREPFR 0.2
11 WMPREPRR 0.21
12 WFRREPPR 0.23
13 WFKREPPR 0.24
14 WMPREPPR 0.26
15 WMRREPRR 0.29
16 WMKREPRR 0.3
17 WFPRERFR 0.31
18 WFPRHPFR 0.32
19 WMRREPPR 0.34
20 WMKREPPR 0.35
21 WFRRERFR 0.39
22 WFKRERFR 0.4
23 WFRRHPFR 0.4
24 WMPRERFR 0.41
25 WFPRERRR 0.41
26 WFKRHPFR 0.41
27 WFPRHPRR 0.42
28 WMPRHPFR 0.42
29 WFPRESFR 0.42
30 WFPRERPR 0.45
31 WFPREPFK 0.45
32 WFPRHPPR 0.46
33 WFRRERRR 0.49
34 WFRRHPRR 0.5
35 WFKRERRR 0.5
36 WMRRERFR 0.5
37 WMPRERRR 0.51
38 WMKRERFR 0.51
39 WMRRHPFR 0.51
40 WFKRHPRR 0.51
41 WFRRESFR 0.51
42 WMPRHPRR 0.52
43 WFPRESRR 0.52
44 WFKRESFR 0.52
45 WMKRHPFR 0.52
46 WFRREPFK 0.53
47 WMPRESFR 0.53
48 WFRRERPR 0.54
49 WFKREPFK 0.54
50 WFPREPRK 0.55
51 WFRRHPPR 0.55
52 WFKRERPR 0.55
53 WFKRHPPR 0.56
54 WMPREPFK 0.56
55 WMPRERPR 0.56
56 WMPRHPPR 0.57
57 WFPRESPR 0.57
58 WMKRERRR 0.6
59 WFPREPPK 0.6
60 WMRRERRR 0.6
61 WMKRHPRR 0.61
62 WFKRESRR 0.61
63 WFRRESRR 0.61
64 WMRRHPRR 0.61
65 WFPRHRFR 0.62
66 WMKRESFR 0.62
67 WMRRESFR 0.62
68 WFRREPRK 0.63
69 WMPRESRR 0.63
70 WMRREPFK 0.64
71 WFKREPRK 0.64
72 WMKRERPR 0.65
73 WMKREPFK 0.65
74 WMRRERPR 0.65
75 WFRRESPR 0.66
76 WFKRESPR 0.66
77 WMKRHPPR 0.66
78 WMRRHPPR 0.66
79 WMPREPRK 0.66
80 WFRREPPK 0.68
81 WMPRESPR 0.68
82 WFKREPPK 0.69
83 WMPREPPK 0.71
84 WFRRHRFR 0.71
85 WFKRHRFR 0.71
86 WFPRHRRR 0.72
87 WMRRESRR 0.72
88 WMKRESRR 0.72
89 WMPRHRFR 0.73
90 WMRREPRK 0.74
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 WFPRHPFR

2.33

-8.48

-6.15
2 WFRRHPFR

2.18

-8.25

-6.07
3 WMPREPFR

2.52

-8.03

-5.51
4 WFRRERFR

2.65

-8.15

-5.5
5 WFPRHPRR

2.6

-8.09

-5.49
6 WMPRHPFR

2.44

-7.74

-5.3
7 WFKREPFR

3.23

-8.53

-5.3
8 WFPRERRR

2.51

-7.8

-5.29
9 WMKREPRR

3.0

-8.2

-5.2
10 WFRREPRR

3.21

-8.23

-5.02
11 WFKREPRR

2.74

-7.72

-4.98
12 WMPREPRR

2.58

-7.54

-4.96
13 WFPRERFR

2.22

-7.09

-4.87
14 WFKREPPR

2.39

-7.25

-4.86
15 WMRREPRR

2.32

-7.09

-4.77
16 WMRREPFR

2.77

-7.48

-4.71
17 WFPRESFR

2.73

-7.42

-4.69
18 WMKREPPR

2.67

-7.15

-4.48
19 WFKRHPFR

2.45

-6.86

-4.41
20 WMPRERFR

3.17

-7.51

-4.34
21 WFRREPFR

2.16

-6.48

-4.32
22 WMPREPPR

2.04

-6.34

-4.3
23 WFPREPRR

2.9

-7.17

-4.27
24 WFPREPFR

3.08

-7.27

-4.19
25 WFPRERPR

2.3

-6.23

-3.93
26 WFRREPPR

2.28

-6.21

-3.93
27 WMRREPPR

2.53

-6.46

-3.93
28 WFPREPPR

2.64

-6.51

-3.87
29 WFKRERFR

2.41

-6.02

-3.61
30 WMKREPFR

2.88

-5.5

-2.62

 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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