Predicted ligand sequences (modelled structure)


ADAN-name: BBC1_1ZUK3-28.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
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 1.621 ΔGbinding -1.410
TOTAL
 0.211
Backbone Hb -0.638 Cis_bond 0.000
Sidechain Hb -0.638 Torsional clash 0.267
Van der Waals -5.362 Backbone clash 0.147
Electrostatics 0.842 Helix dipole 0.000
Solvation Polar 6.116 Water bridges -0.026
Solvation Hyd -8.176 Disulfide 0.000
VdW clashes 0.790 Electrost. Kon 0.992
Entropy sc 0.782 Part.cov.bonds 0.000
Entropy mc

3.640

 ΔGstability

9.129
       

Predicted ligand sequences for model [BBC1_1ZUK3-28.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_1ZUK3-28.PDB  

(data)
# Predicted Sequences Value Calculate
1 RRRMHRWKKR 0.0
2 RRRMHKWKKR 0.05
3 RRHMHRWKKR 0.1
4 RRPMHRWKKR 0.1
5 RRRMHPWKKR 0.13
6 RRHMHKWKKR 0.15
7 RRPMHKWKKR 0.16
8 MRRMHRWKKR 0.19
9 RRHMHPWKKR 0.23
10 RRPMHPWKKR 0.23
11 MRRMHKWKKR 0.24
12 RRRMHRYKKR 0.26
13 RRRMHRWRKR 0.28
14 RRRMHRWPKR 0.28
15 MRPMHRWKKR 0.29
16 MRHMHRWKKR 0.29
17 RRRMHRRKKR 0.29
18 RRRMHKYKKR 0.31
19 WRRMHRWKKR 0.31
20 MRRMHPWKKR 0.32
21 RRRMHKWRKR 0.33
22 RRRMHKWPKR 0.33
23 RRRMHRWKRR 0.33
24 RRRMHKRKKR 0.34
25 MRPMHKWKKR 0.35
26 MRHMHKWKKR 0.35
27 RRHMHRYKKR 0.36
28 WRRMHKWKKR 0.36
29 RRPMHRYKKR 0.36
30 RRPMHRWPKR 0.38
31 RRHMHRWRKR 0.38
32 RRRMHPYKKR 0.38
33 RRRMHKWKRR 0.38
34 RRHMHRWPKR 0.38
35 RRPMHRWRKR 0.38
36 RRPMHRRKKR 0.39
37 RRHMHRRKKR 0.39
38 RRRMHPWPKR 0.4
39 RRRMHPWRKR 0.4
40 WRPMHRWKKR 0.41
41 RRHMHKYKKR 0.41
42 WRHMHRWKKR 0.41
43 RRRMHPRKKR 0.41
44 RRPMHKYKKR 0.41
45 MRHMHPWKKR 0.42
46 MRPMHPWKKR 0.42
47 RRHMHKWPKR 0.43
48 RRPMHKWRKR 0.43
49 RRPMHKWPKR 0.43
50 RRHMHKWRKR 0.43
51 RRHMHRWKRR 0.43
52 RRPMHRWKRR 0.43
53 WRRMHPWKKR 0.44
54 RRPMHKRKKR 0.44
55 RRHMHKRKKR 0.44
56 RRRMHPWKRR 0.45
57 MRRMHRYKKR 0.45
58 MRRMHRWPKR 0.47
59 MRRMHRWRKR 0.47
60 WRHMHKWKKR 0.47
61 WRPMHKWKKR 0.47
62 RRPMHPYKKR 0.48
63 RPRMHRWKKR 0.48
64 RRHMHKWKRR 0.48
65 RRPMHKWKRR 0.48
66 MRRMHRRKKR 0.48
67 RRHMHPYKKR 0.48
68 RRHMHPWRKR 0.5
69 RRHMHPWPKR 0.5
70 MRRMHKYKKR 0.5
71 RRHMHPRKKR 0.51
72 RRPMHPWRKR 0.51
73 RRPMHPWPKR 0.51
74 MRRMHRWKRR 0.52
75 MRRMHKWRKR 0.52
76 MRRMHKWPKR 0.52
77 RRPMHPRKKR 0.52
78 RRRMHRYPKR 0.53
79 RRRMHRYRKR 0.53
80 MRRMHKRKKR 0.53
81 WRHMHPWKKR 0.54
82 RPRMHKWKKR 0.54
83 WRPMHPWKKR 0.54
84 RRHMHPWKRR 0.55
85 MRHMHRYKKR 0.55
86 MRPMHRYKKR 0.55
87 RRPMHPWKRR 0.55
88 RRRMHRRPKR 0.56
89 RRRMHRRRKR 0.56
90 MRPMHRWPKR 0.57
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 RRRMHRRKKR

4.19

-18.6

-14.41
2 MRPMHRWKKR

4.14

-17.79

-13.65
3 MRHMHRWKKR

3.51

-16.12

-12.61
4 MRRMHRWKKR

4.45

-16.93

-12.48
5 MRRMHPWKKR

3.0

-15.47

-12.47
6 RRHMHPWKKR

3.84

-16.25

-12.41
7 WRRMHRWKKR

4.29

-16.63

-12.34
8 RRRMHRWRKR

3.97

-16.28

-12.31
9 RRRMHKWKKR

3.52

-15.76

-12.24
10 MRRMHKWKKR

3.67

-15.88

-12.21
11 RRRMHRWKKR

4.36

-16.51

-12.15
12 RRRMHPWKKR

3.63

-15.68

-12.05
13 RRHMHRWKKR

3.73

-15.7

-11.97
14 MRHMHKWKKR

4.14

-16.1

-11.96
15 RRPMHKWKKR

3.72

-15.6

-11.88
16 MRPMHKWKKR

3.9

-15.67

-11.77
17 RRPMHRWKKR

4.26

-15.99

-11.73
18 RRHMHKWKKR

3.55

-15.26

-11.71
19 WRRMHKWKKR

3.88

-15.58

-11.7
20 RRPMHPWKKR

3.64

-15.33

-11.69
21 RRRMHKWRKR

4.03

-15.63

-11.6
22 RRPMHRYKKR

4.3

-15.89

-11.59
23 RRRMHRWPKR

4.51

-15.85

-11.34
24 RRRMHRWKRR

4.17

-15.46

-11.29
25 RRRMHKWPKR

4.29

-15.58

-11.29
26 RRHMHRYKKR

4.26

-15.41

-11.15
27 RRRMHKRKKR

4.37

-15.27

-10.9
28 RRPMHRWPKR

4.71

-15.47

-10.76
29 RRRMHKYKKR

4.16

-14.74

-10.58
30 RRRMHRYKKR

4.35

-14.74

-10.39

 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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