Predicted ligand sequences (modelled structure)


ADAN-name: BBC1_1ZUK3-21.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 10
poly-Ala A
A
A
A
G
G
 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 1.700 ΔGbinding -0.942
TOTAL
 0.758
Backbone Hb -0.000 Cis_bond 0.000
Sidechain Hb 0.000 Torsional clash 0.129
Van der Waals -1.647 Backbone clash 0.051
Electrostatics 0.092 Helix dipole 0.000
Solvation Polar 1.364 Water bridges -0.021
Solvation Hyd -2.457 Disulfide 0.000
VdW clashes 0.338 Electrost. Kon 0.041
Entropy sc 0.101 Part.cov.bonds 0.000
Entropy mc

1.117

 ΔGstability

11.929
       

Predicted ligand sequences for model [BBC1_1ZUK3-21.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).
 
  BBC1_1ZUK3-21.PDB  

(data)
# Predicted Sequences Value Calculate
1 RRRIGIPKRH 0.0
2 RRIIGIPKRH 0.01
3 RRRIGFPKRH 0.03
4 RRRIGIPTRH 0.03
5 RRIIGIPTRH 0.04
6 RRIIGFPKRH 0.04
7 RRRIGIPRRH 0.04
8 RRQIGIPKRH 0.05
9 RRIIGIPRRH 0.05
10 RRRIGFPTRH 0.06
11 RRIIGFPTRH 0.07
12 RRQIGIPTRH 0.07
13 RRRIGFPRRH 0.07
14 RRRIGYPKRH 0.07
15 RRQIGFPKRH 0.08
16 RRIIGFPRRH 0.08
17 RRIIGYPKRH 0.08
18 RRRIGYPTRH 0.09
19 RRQIGIPRRH 0.09
20 RRIIGYPTRH 0.1
21 RRQIGFPTRH 0.1
22 RRQIGYPKRH 0.11
23 RRRIGYPRRH 0.11
24 RRIIGYPRRH 0.12
25 RRQIGFPRRH 0.12
26 RRQIGYPTRH 0.14
27 RRQIGYPRRH 0.16
28 RKRIGIPKRH 0.26
29 RKIIGIPKRH 0.27
30 RKRIGIPTRH 0.28
31 RKIIGIPTRH 0.29
32 RKRIGFPKRH 0.29
33 KRRIGIPKRH 0.29
34 RKIIGFPKRH 0.3
35 RKRIGIPRRH 0.3
36 KRIIGIPKRH 0.3
37 RKQIGIPKRH 0.3
38 RKIIGIPRRH 0.31
39 RRRIGIPKRF 0.31
40 RKRIGFPTRH 0.31
41 KRRIGIPTRH 0.32
42 RKIIGFPTRH 0.32
43 RKRIGYPKRH 0.32
44 KRRIGFPKRH 0.32
45 RRIIGIPKRF 0.32
46 KRIIGFPKRH 0.33
47 RKRIGFPRRH 0.33
48 RKQIGFPKRH 0.33
49 RKQIGIPTRH 0.33
50 KRIIGIPTRH 0.33
51 RKIIGYPKRH 0.33
52 RRRIGIPTRF 0.33
53 KRRIGIPRRH 0.34
54 HRRIGIPKRH 0.34
55 RRIIGIPTRF 0.34
56 KRQIGIPKRH 0.34
57 RKIIGFPRRH 0.34
58 RRRIGFPKRF 0.34
59 RRQIGIPKRF 0.35
60 RKQIGIPRRH 0.35
61 RRRIGITKRH 0.35
62 KRRIGFPTRH 0.35
63 KRIIGIPRRH 0.35
64 RKRIGYPTRH 0.35
65 HRIIGIPKRH 0.35
66 RRIIGFPKRF 0.35
67 RRRIGIPRRF 0.35
68 RKIIGYPTRH 0.36
69 RRRIGFPTRF 0.36
70 KRRIGYPKRH 0.36
71 RRIIGITKRH 0.36
72 RKRIGYPRRH 0.36
73 KRIIGFPTRH 0.36
74 HRRIGIPTRH 0.36
75 RRIIGIPRRF 0.36
76 RKQIGFPTRH 0.36
77 RRIIGFPTRF 0.37
78 KRIIGYPKRH 0.37
79 HRIIGIPTRH 0.37
80 KRRIGFPRRH 0.37
81 KRQIGIPTRH 0.37
82 HRRIGFPKRH 0.37
83 RRRIGIPKMH 0.37
84 KRQIGFPKRH 0.37
85 RKQIGYPKRH 0.37
86 RRRIGYPKRF 0.37
87 KRIIGFPRRH 0.38
88 RKIIGYPRRH 0.38
89 HRRIGIPRRH 0.38
90 HRIIGFPKRH 0.38
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 RRRIGIPKRH

3.58

-13.34

-9.76
2 RRQIGFPRRH

3.74

-12.91

-9.17
3 RRQIGYPKRH

3.23

-12.26

-9.03
4 RRRIGYPKRH

3.67

-12.24

-8.57
5 RRRIGFPRRH

3.46

-11.76

-8.3
6 RRIIGYPKRH

3.85

-12.08

-8.23
7 RRQIGIPRRH

3.29

-11.32

-8.03
8 RRRIGYPRRH

3.76

-11.78

-8.02
9 RRIIGIPRRH

4.46

-12.16

-7.7
10 RRIIGFPKRH

3.41

-11.05

-7.64
11 RRRIGIPRRH

4.2

-11.82

-7.62
12 RKRIGIPKRH

3.37

-10.79

-7.42
13 RRIIGIPKRH

4.2

-11.59

-7.39
14 RRIIGFPRRH

3.25

-10.34

-7.09
15 RRQIGFPKRH

3.37

-10.41

-7.04
16 RRRIGFPTRH

4.04

-10.99

-6.95
17 RRQIGYPRRH

3.86

-10.74

-6.88
18 RRRIGIPTRH

3.76

-10.53

-6.77
19 RRQIGIPTRH

4.27

-10.97

-6.7
20 RRIIGFPTRH

3.86

-10.47

-6.61
21 RRRIGFPKRH

4.66

-11.04

-6.38
22 RRIIGIPTRH

3.94

-10.09

-6.15
23 RKRIGIPTRH

3.77

-9.91

-6.14
24 RKIIGIPKRH

3.66

-9.78

-6.12
25 RRRIGYPTRH

4.3

-10.4

-6.1
26 RRQIGIPKRH

3.63

-9.49

-5.86
27 RRIIGYPRRH

5.45

-9.98

-4.53
28 RRQIGYPTRH

5.25

-9.19

-3.94
29 RRIIGYPTRH

5.48

-7.34

-1.86
30 RRQIGFPTRH

6.07

-7.48

-1.41

 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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