Predicted ligand sequences (modelled structure)


ADAN-name: BZZ1-D1_2A28-19.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 6.553 ΔGbinding 2.243
TOTAL
 8.796
Backbone Hb -0.637 Cis_bond 0.000
Sidechain Hb -0.638 Torsional clash 0.367
Van der Waals -5.182 Backbone clash 0.089
Electrostatics 0.533 Helix dipole 0.000
Solvation Polar 5.970 Water bridges -0.118
Solvation Hyd -7.228 Disulfide 0.000
VdW clashes 3.856 Electrost. Kon 0.424
Entropy sc 0.927 Part.cov.bonds 0.000
Entropy mc

3.969

 ΔGstability

92.902
       

Predicted ligand sequences for model [BZZ1-D1_2A28-19.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-D1_2A28-19.PDB  

(data)
# Predicted Sequences Value Calculate
1 FRTIRGRKI 0.0
2 FRTIRGRRI 0.01
3 FRTIRGRKW 0.03
4 FRTIRGRRW 0.04
5 FRTIRGRKF 0.07
6 FRTIRGRRF 0.08
7 FRTIRGRHI 0.15
8 FRTIRGRHW 0.18
9 FRTIRGRHF 0.22
10 FRSIRGRKI 0.4
11 FRSIRGRRI 0.41
12 FRSIRGRKW 0.43
13 FRTIRGRKK 0.44
14 FRSIRGRRW 0.44
15 FRTIRGRRK 0.45
16 YRTIRGRKI 0.45
17 YRTIRGRRI 0.45
18 FRTIRGRKR 0.46
19 FRTIRGRRR 0.47
20 FRSIRGRKF 0.47
21 FRSIRGRRF 0.48
22 YRTIRGRKW 0.48
23 YRTIRGRRW 0.48
24 FRTTRGRKI 0.5
25 FRTIRGRSI 0.5
26 FRTTRGRRI 0.51
27 FRTIWGRKI 0.52
28 YRTIRGRKF 0.52
29 FRTIWGRRI 0.53
30 FRTTRGRKW 0.53
31 FRTIRGRSW 0.53
32 YRTIRGRRF 0.53
33 FRTTRGRRW 0.54
34 FRSIRGRHI 0.55
35 FRTIWGRKW 0.55
36 FRTIWGRRW 0.56
37 FRTTRGRKF 0.57
38 FRTIRGRSF 0.57
39 FRSIRGRHW 0.58
40 FRTTRGRRF 0.58
41 FRTIWGRKF 0.59
42 FRTIRGRHK 0.59
43 FRTIWGRRF 0.6
44 YRTIRGRHI 0.6
45 FRTIRGRHR 0.61
46 FRSIRGRHF 0.62
47 YRTIRGRHW 0.63
48 FRTTRGRHI 0.65
49 YRTIRGRHF 0.67
50 FRTIWGRHI 0.68
51 FRTTRGRHW 0.69
52 FRTIWGRHW 0.71
53 FRTTRGRHF 0.73
54 FRTIWGRHF 0.75
55 FRSIRGRKK 0.83
56 FRSIRGRRK 0.84
57 YRSIRGRKI 0.84
58 YRSIRGRRI 0.85
59 FRSIRGRKR 0.85
60 FRSIRGRRR 0.86
61 YRSIRGRKW 0.87
62 YRSIRGRRW 0.88
63 YRTIRGRKK 0.88
64 YRTIRGRRK 0.89
65 FRSTRGRKI 0.9
66 FRSIRGRSI 0.9
67 YRTIRGRKR 0.9
68 YRSIRGRKF 0.91
69 FRSTRGRRI 0.91
70 YRTIRGRRR 0.91
71 FRSIWGRKI 0.92
72 YRSIRGRRF 0.92
73 FRSTRGRKW 0.93
74 FRSIWGRRI 0.93
75 FRSIRGRSW 0.93
76 FRSTRGRRW 0.94
77 FRTTRGRKK 0.94
78 FRTIRGRSK 0.94
79 FRSIWGRKW 0.95
80 YRTTRGRRI 0.95
81 YRTTRGRKI 0.95
82 YRTIRGRSI 0.95
83 FRTTRGRRK 0.95
84 FRTIWGRKK 0.96
85 FRSIWGRRW 0.96
86 FRTTRGRKR 0.96
87 FRTIRGRSR 0.96
88 FRSTRGRKF 0.97
89 FRTIWGRRK 0.97
90 YRTIWGRKI 0.97
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 YRTIRGRRI

5.88

-9.77

-3.89
2 YRTIRGRKF

5.75

-8.8

-3.05
3 FRSIRGRRW

6.13

-8.89

-2.76
4 FRTIRGRRI

6.74

-9.36

-2.62
5 FRTIRGRRF

5.71

-8.22

-2.51
6 YRTIRGRKW

5.73

-8.2

-2.47
7 FRSIRGRKW

6.44

-8.9

-2.46
8 YRTIRGRRW

6.3

-8.6

-2.3
9 FRTIRGRKR

5.88

-8.18

-2.3
10 FRTIRGRRR

6.15

-8.25

-2.1
11 FRTIRGRKI

6.49

-8.46

-1.97
12 FRSIRGRRI

6.56

-8.47

-1.91
13 FRTIRGRKF

6.01

-7.9

-1.89
14 FRSIRGRRF

6.46

-8.32

-1.86
15 FRTIRGRHF

5.69

-7.46

-1.77
16 FRTIRGRSI

6.65

-8.4

-1.75
17 FRTIRGRKK

5.84

-7.44

-1.6
18 FRTIRGRHI

6.7

-8.24

-1.54
19 FRTTRGRRI

6.42

-7.94

-1.52
20 FRTIRGRRK

6.39

-7.9

-1.51
21 FRSIRGRKI

6.4

-7.9

-1.5
22 YRTIRGRKI

7.03

-8.43

-1.4
23 FRTIWGRKI

5.83

-7.13

-1.3
24 FRSIRGRKF

6.67

-7.96

-1.29
25 FRTIWGRRI

5.92

-7.06

-1.14
26 FRTIRGRKW

6.16

-7.06

-0.9
27 FRTIRGRRW

6.56

-7.41

-0.85
28 FRTTRGRKI

6.48

-6.95

-0.47
29 FRTTRGRKW

6.76

-6.62

0.14
30 FRTIRGRHW

7.05

-6.86

0.19

 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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