Predicted ligand sequences (modelled structure)


ADAN-name: BZZ1-D2_1ZUU-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 9.681 ΔGbinding -0.779
TOTAL
 8.902
Backbone Hb -2.162 Cis_bond 0.000
Sidechain Hb -2.162 Torsional clash 0.243
Van der Waals -4.712 Backbone clash 0.022
Electrostatics 0.412 Helix dipole 0.000
Solvation Polar 5.825 Water bridges -0.063
Solvation Hyd -6.026 Disulfide 0.000
VdW clashes 3.066 Electrost. Kon 0.396
Entropy sc 1.078 Part.cov.bonds 0.000
Entropy mc

3.327

 ΔGstability

40.396
       

Predicted ligand sequences for model [BZZ1-D2_1ZUU-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_1ZUU-17.PDB  

(data)
# Predicted Sequences Value Calculate
1 RRWRRGRRW 0.0
2 RRFRRGRRW 0.05
3 RRYRRGRRW 0.14
4 RRWRYGRRW 0.17
5 RRFRYGRRW 0.22
6 RRWRMGRRW 0.22
7 RRIRRGRRW 0.24
8 RRFRMGRRW 0.27
9 RRYRYGRRW 0.31
10 FRWRRGRRW 0.32
11 RRWRFGRRW 0.35
12 RRYRMGRRW 0.36
13 FRFRRGRRW 0.37
14 RRWRRGRRR 0.41
15 RRIRYGRRW 0.41
16 RRFRFGRRW 0.41
17 MRWRRGRRW 0.44
18 RRFRRGRRR 0.46
19 FRYRRGRRW 0.46
20 RRIRMGRRW 0.46
21 MRFRRGRRW 0.49
22 FRWRYGRRW 0.49
23 RRYRFGRRW 0.5
24 FRWRMGRRW 0.54
25 FRFRYGRRW 0.54
26 RRYRRGRRR 0.55
27 FRIRRGRRW 0.56
28 RRWRYGRRR 0.57
29 RRIRFGRRW 0.59
30 MRYRRGRRW 0.59
31 FRFRMGRRW 0.59
32 MRWRYGRRW 0.61
33 RRWRMGRRR 0.62
34 FRYRYGRRW 0.63
35 RRFRYGRRR 0.63
36 RRIRRGRRR 0.65
37 MRFRYGRRW 0.66
38 MRWRMGRRW 0.66
39 FRWRFGRRW 0.67
40 RRFRMGRRR 0.67
41 FRYRMGRRW 0.68
42 MRIRRGRRW 0.68
43 MRFRMGRRW 0.71
44 RRYRYGRRR 0.72
45 FRIRYGRRW 0.73
46 FRWRRGRRR 0.73
47 FRFRFGRRW 0.73
48 MRYRYGRRW 0.76
49 RRWRFGRRR 0.76
50 RRYRMGRRR 0.77
51 FRIRMGRRW 0.77
52 FRFRRGRRR 0.78
53 MRYRMGRRW 0.8
54 MRWRFGRRW 0.8
55 RRIRYGRRR 0.81
56 RRFRFGRRR 0.81
57 FRYRFGRRW 0.82
58 MRIRYGRRW 0.85
59 MRFRFGRRW 0.85
60 MRWRRGRRR 0.85
61 RRIRMGRRR 0.86
62 FRYRRGRRR 0.87
63 FRWRYGRRR 0.89
64 MRIRMGRRW 0.9
65 MRFRRGRRR 0.9
66 FRIRFGRRW 0.91
67 RRYRFGRRR 0.91
68 MRYRFGRRW 0.94
69 FRWRMGRRR 0.94
70 FRFRYGRRR 0.95
71 FRIRRGRRR 0.96
72 MRYRRGRRR 0.99
73 FRFRMGRRR 0.99
74 RRIRFGRRR 1.0
75 MRWRYGRRR 1.02
76 FRYRYGRRR 1.04
77 MRIRFGRRW 1.04
78 MRWRMGRRR 1.06
79 MRFRYGRRR 1.07
80 FRWRFGRRR 1.08
81 FRYRMGRRR 1.08
82 MRIRRGRRR 1.09
83 MRFRMGRRR 1.12
84 FRIRYGRRR 1.13
85 FRFRFGRRR 1.13
86 MRYRYGRRR 1.16
87 FRIRMGRRR 1.18
88 MRWRFGRRR 1.2
89 MRYRMGRRR 1.21
90 FRYRFGRRR 1.22
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 RRIRMGRRW

6.11

-7.06

-0.95
2 RRYRYGRRW

9.06

-8.58

0.48
3 MRWRRGRRW

8.02

-7.29

0.73
4 FRYRRGRRW

8.74

-7.77

0.97
5 RRWRMGRRW

9.03

-7.94

1.09
6 RRWRRGRRW

8.8

-7.52

1.28
7 RRFRFGRRW

9.22

-7.75

1.47
8 FRFRYGRRW

9.25

-7.64

1.61
9 RRYRFGRRW

9.24

-7.45

1.79
10 RRFRYGRRW

9.13

-7.33

1.8
11 FRFRRGRRW

9.68

-7.77

1.91
12 MRYRRGRRW

9.41

-7.36

2.05
13 RRYRMGRRW

8.33

-6.25

2.08
14 FRWRYGRRW

9.23

-7.14

2.09
15 RRFRRGRRW

10.39

-8.29

2.1
16 FRWRRGRRW

9.74

-7.63

2.11
17 FRWRMGRRW

9.27

-7.14

2.13
18 RRIRYGRRW

9.08

-6.95

2.13
19 FRIRRGRRW

8.17

-6.02

2.15
20 RRIRFGRRW

9.33

-7.07

2.26
21 RRWRFGRRW

9.26

-6.97

2.29
22 RRWRYGRRW

9.37

-7.0

2.37
23 RRIRRGRRW

9.24

-6.67

2.57
24 RRFRMGRRW

9.47

-6.86

2.61
25 RRYRRGRRW

9.94

-6.67

3.27
26 MRFRRGRRW

10.15

-6.79

3.36
27 RRWRRGRRR

9.51

-5.97

3.54
28 RRFRRGRRR

10.48

-6.65

3.83
29 RRWRYGRRR

10.13

-5.88

4.25
30 RRYRRGRRR

11.03

-6.07

4.96

 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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