Predicted ligand sequences (modelled structure)


ADAN-name: BBC1_1ZUK2-21.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 1.709 ΔGbinding -1.151
TOTAL
 0.558
Backbone Hb 0.000 Cis_bond 0.000
Sidechain Hb -0.000 Torsional clash 0.073
Van der Waals -1.579 Backbone clash 0.048
Electrostatics 0.071 Helix dipole 0.000
Solvation Polar 1.537 Water bridges -0.005
Solvation Hyd -2.357 Disulfide 0.000
VdW clashes 0.229 Electrost. Kon 0.029
Entropy sc 0.144 Part.cov.bonds 0.000
Entropy mc

0.706

 ΔGstability

16.595
       

Predicted ligand sequences for model [BBC1_1ZUK2-21.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_1ZUK2-21.PDB  

(data)
# Predicted Sequences Value Calculate
1 RRRIGRPTRW 0.0
2 RRRIGMPTRW 0.01
3 RRRIGHPTRW 0.02
4 RRRIGRPHRW 0.02
5 RRRIGMPHRW 0.02
6 RRRIGRPTRH 0.03
7 RRRIGMPTRH 0.03
8 RRRIGRPHRH 0.04
9 RRKIGMPTRW 0.04
10 RRKIGRPTRW 0.04
11 RRRIGHPHRW 0.04
12 RRRIGMPHRH 0.05
13 RRRIGHPTRH 0.05
14 RRKIGRPHRW 0.05
15 RRKIGMPHRW 0.06
16 RRKIGHPTRW 0.06
17 RRKIGRPTRH 0.06
18 RRRIGHPHRH 0.07
19 RRKIGMPTRH 0.07
20 RRKIGHPHRW 0.08
21 RRKIGHPTRH 0.08
22 RRKIGMPHRH 0.08
23 RRKIGRPHRH 0.08
24 RRKIGHPHRH 0.1
25 RRRIGRPTKW 0.12
26 RRRIGMPTKW 0.12
27 RRFIGRPTRW 0.12
28 RRFIGMPTRW 0.13
29 RRFIGRPHRW 0.14
30 RRRIGRPHKW 0.14
31 RRFIGHPTRW 0.14
32 RRRIGRPTKH 0.14
33 RRRIGMPHKW 0.14
34 RRRIGHPTKW 0.14
35 RRFIGMPHRW 0.14
36 RRFIGMPTRH 0.15
37 RRKIGRPTKW 0.15
38 RRRIGMPTKH 0.15
39 RRFIGRPTRH 0.15
40 RRRIGRPHKH 0.16
41 RRFIGHPHRW 0.16
42 RRRIGHPHKW 0.16
43 RRKIGMPTKW 0.16
44 RRKIGHPTKW 0.17
45 RRFIGRPHRH 0.17
46 RRKIGRPHKW 0.17
47 RRRIGHPTKH 0.17
48 RRFIGHPTRH 0.17
49 RRRIGMPHKH 0.17
50 RRFIGMPHRH 0.17
51 RRKIGMPTKH 0.18
52 RRKIGRPTKH 0.18
53 RRRIGHPHKH 0.18
54 RRKIGMPHKW 0.18
55 RRFIGHPHRH 0.19
56 RRKIGHPHKW 0.19
57 RRKIGHPTKH 0.2
58 RRKIGRPHKH 0.2
59 RRKIGMPHKH 0.2
60 RRKIGHPHKH 0.22
61 RRFIGMPTKW 0.24
62 RRFIGRPTKW 0.24
63 RRFIGRPHKW 0.26
64 RRFIGMPHKW 0.26
65 RRFIGHPTKW 0.26
66 RRFIGMPTKH 0.27
67 RRFIGRPTKH 0.27
68 RRFIGRPHKH 0.28
69 RRFIGHPHKW 0.28
70 KRRIGRPTRW 0.29
71 RRFIGMPHKH 0.29
72 KRRIGMPTRW 0.29
73 RRFIGHPTKH 0.29
74 RRFIGHPHKH 0.3
75 KRRIGRPHRW 0.3
76 HRRIGRPTRW 0.3
77 HRRIGMPTRW 0.31
78 KRRIGMPHRW 0.31
79 KRRIGRPTRH 0.31
80 KRRIGHPTRW 0.31
81 KRRIGMPTRH 0.32
82 KRKIGRPTRW 0.32
83 HRRIGRPHRW 0.32
84 KRKIGMPTRW 0.33
85 HRRIGHPTRW 0.33
86 HRRIGMPTRH 0.33
87 KRRIGRPHRH 0.33
88 HRRIGMPHRW 0.33
89 KRRIGHPHRW 0.33
90 KRRIGHPTRH 0.33
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 RRRIGMPTRH

4.59

-10.66

-6.07
2 RRKIGMPHRW

4.44

-10.42

-5.98
3 RRKIGRPHRH

4.63

-10.56

-5.93
4 RRKIGRPHRW

4.85

-10.78

-5.93
5 RRRIGRPHRW

4.58

-10.33

-5.75
6 RRKIGHPHRW

5.01

-10.56

-5.55
7 RRKIGHPTRH

4.56

-9.81

-5.25
8 RRRIGMPHRW

4.72

-9.95

-5.23
9 RRRIGRPHRH

5.68

-10.77

-5.09
10 RRRIGMPTRW

4.81

-9.84

-5.03
11 RRKIGMPTRH

4.53

-9.49

-4.96
12 RRRIGHPTRH

5.33

-10.29

-4.96
13 RRKIGRPTRH

4.67

-9.6

-4.93
14 RRFIGMPTRW

4.48

-9.37

-4.89
15 RRKIGMPHRH

4.75

-9.62

-4.87
16 RRRIGHPHRW

5.15

-10.0

-4.85
17 RRFIGRPHRW

4.52

-9.33

-4.81
18 RRRIGHPTRW

5.06

-9.82

-4.76
19 RRFIGRPTRW

4.28

-8.99

-4.71
20 RRKIGHPHRH

5.16

-9.84

-4.68
21 RRRIGRPTRW

4.83

-9.49

-4.66
22 RRKIGHPTRW

4.75

-9.41

-4.66
23 RRRIGMPHRH

4.8

-9.3

-4.5
24 RRKIGRPTRW

4.58

-9.08

-4.5
25 RRRIGMPTKW

4.43

-8.56

-4.13
26 RRRIGRPHKW

4.56

-8.64

-4.08
27 RRRIGRPTKW

4.22

-8.29

-4.07
28 RRRIGRPTRH

6.06

-8.98

-2.92
29 RRKIGMPTRW

5.36

-8.27

-2.91
30 RRRIGHPHRH

6.39

-8.76

-2.37

 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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