Predicted ligand sequences (modelled structure)


ADAN-name: BZZ1-D2_1ZUU-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 11.056 ΔGbinding 3.303
TOTAL
 14.359
Backbone Hb -0.637 Cis_bond 0.000
Sidechain Hb -0.637 Torsional clash 0.454
Van der Waals -5.147 Backbone clash 0.016
Electrostatics 0.440 Helix dipole 0.000
Solvation Polar 6.293 Water bridges 0.005
Solvation Hyd -6.761 Disulfide 0.000
VdW clashes 5.130 Electrost. Kon 0.369
Entropy sc 0.716 Part.cov.bonds 0.000
Entropy mc

3.078

 ΔGstability

43.873
       

Predicted ligand sequences for model [BZZ1-D2_1ZUU-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-D2_1ZUU-19.PDB  

(data)
# Predicted Sequences Value Calculate
1 FRFKMGRHY 0.0
2 FRIKMGRHY 0.14
3 FRVKMGRHY 0.19
4 FRFKMGRHR 0.2
5 FRIKMGRHR 0.34
6 FRFKRGRHY 0.34
7 FRFKKGRHY 0.39
8 FRVKMGRHR 0.39
9 FRFKMGRHL 0.41
10 LRFKMGRHY 0.42
11 YRFKMGRHY 0.43
12 FRIKRGRHY 0.48
13 FRFPMGRHY 0.49
14 FRIKKGRHY 0.53
15 FRVKRGRHY 0.53
16 FRFKRGRHR 0.54
17 FRIKMGRHL 0.55
18 LRIKMGRHY 0.56
19 YRIKMGRHY 0.57
20 FRVKKGRHY 0.58
21 FRFKKGRHR 0.58
22 FRVKMGRHL 0.6
23 LRVKMGRHY 0.6
24 LRFKMGRHR 0.61
25 YRVKMGRHY 0.62
26 YRFKMGRHR 0.62
27 FRIPMGRHY 0.63
28 FRIKRGRHR 0.68
29 FRVPMGRHY 0.68
30 FRFPMGRHR 0.69
31 FRVKRGRHR 0.72
32 FRIKKGRHR 0.73
33 LRIKMGRHR 0.75
34 FRFKRGRHL 0.75
35 LRFKRGRHY 0.76
36 FRVKKGRHR 0.77
37 YRFKRGRHY 0.77
38 YRIKMGRHR 0.77
39 FRFKKGRHL 0.8
40 LRVKMGRHR 0.8
41 LRFKKGRHY 0.8
42 YRVKMGRHR 0.81
43 YRFKKGRHY 0.82
44 FRIPMGRHR 0.83
45 LRFKMGRHL 0.83
46 FRFPRGRHY 0.83
47 YRFKMGRHL 0.84
48 FRVPMGRHR 0.87
49 FRFPKGRHY 0.88
50 FRIKRGRHL 0.89
51 LRIKRGRHY 0.9
52 FRFPMGRHL 0.9
53 LRFPMGRHY 0.91
54 YRIKRGRHY 0.91
55 YRFPMGRHY 0.92
56 FRIKKGRHL 0.94
57 LRVKRGRHY 0.94
58 FRVKRGRHL 0.94
59 LRFKRGRHR 0.95
60 LRIKKGRHY 0.95
61 YRIKKGRHY 0.96
62 YRFKRGRHR 0.96
63 YRVKRGRHY 0.96
64 LRIKMGRHL 0.97
65 FRIPRGRHY 0.97
66 YRIKMGRHL 0.98
67 FRVKKGRHL 0.99
68 LRVKKGRHY 0.99
69 YRVKKGRHY 1.0
70 LRFKKGRHR 1.0
71 YRFKKGRHR 1.01
72 LRVKMGRHL 1.01
73 FRFPRGRHR 1.02
74 FRVPRGRHY 1.02
75 FRIPKGRHY 1.02
76 YRVKMGRHL 1.03
77 FRIPMGRHL 1.04
78 LRIPMGRHY 1.05
79 YRIPMGRHY 1.06
80 FRFPKGRHR 1.07
81 FRVPKGRHY 1.07
82 LRIKRGRHR 1.09
83 LRVPMGRHY 1.09
84 FRVPMGRHL 1.09
85 LRFPMGRHR 1.1
86 YRIKRGRHR 1.1
87 YRVPMGRHY 1.1
88 YRFPMGRHR 1.11
89 LRVKRGRHR 1.14
90 LRIKKGRHR 1.14
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 FRIPMGRHY

7.1

-3.32

3.78
2 FRFPMGRHY

7.05

-3.24

3.81
3 FRFKMGRHY

6.88

-2.94

3.94
4 FRVPMGRHY

6.64

-2.24

4.4
5 FRFKKGRHY

7.13

-2.41

4.72
6 YRFKMGRHY

7.09

-2.36

4.73
7 FRFKRGRHY

7.49

-2.59

4.9
8 FRIKRGRHY

7.49

-2.58

4.91
9 FRFPMGRHR

7.5

-2.49

5.01
10 YRVKMGRHY

7.27

-2.26

5.01
11 FRVKKGRHY

7.02

-1.98

5.04
12 FRIKKGRHY

7.17

-1.78

5.39
13 FRVKRGRHY

7.03

-1.6

5.43
14 YRIKMGRHY

8.14

-2.54

5.6
15 FRVKMGRHY

8.62

-2.88

5.74
16 LRFKMGRHR

7.53

-1.74

5.79
17 FRIKMGRHR

7.54

-1.75

5.79
18 FRIKRGRHR

7.4

-1.6

5.8
19 YRFKMGRHR

7.36

-1.47

5.89
20 FRFKMGRHL

7.34

-1.44

5.9
21 FRFKMGRHR

7.48

-1.56

5.92
22 FRVKMGRHL

6.99

-1.03

5.96
23 FRVKMGRHR

7.57

-1.52

6.05
24 FRFKKGRHR

7.16

-0.95

6.21
25 LRVKMGRHY

7.71

-1.39

6.32
26 FRFKRGRHR

8.04

-1.67

6.37
27 FRIKMGRHY

6.91

-0.49

6.42
28 LRFKMGRHY

7.81

-1.34

6.47
29 FRIKMGRHL

8.25

-1.45

6.8
30 LRIKMGRHY

7.68

-0.52

7.16

 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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