Predicted ligand sequences (modelled structure)


ADAN-name: BBC1_1ZUK3-4.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 1.002 ΔGbinding -3.640
TOTAL
 -2.638
Backbone Hb -1.525 Cis_bond 0.000
Sidechain Hb -1.525 Torsional clash 1.005
Van der Waals -6.185 Backbone clash 0.015
Electrostatics -0.919 Helix dipole 0.000
Solvation Polar 7.158 Water bridges -0.046
Solvation Hyd -9.207 Disulfide 0.000
VdW clashes 3.762 Electrost. Kon -1.102
Entropy sc 1.929 Part.cov.bonds 0.000
Entropy mc

3.014

 ΔGstability

6.932
       

Predicted ligand sequences for model [BBC1_1ZUK3-4.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_1ZUK3-4.PDB  

(data)
# Predicted Sequences Value Calculate
1 RMRFHPRRRW 0.0
2 RMRRHPRRRW 0.01
3 RRRFHPRRRW 0.12
4 RRRRHPRRRW 0.13
5 RMRHHPRRRW 0.25
6 RMPFHPRRRW 0.29
7 RMPRHPRRRW 0.3
8 RMRFHPRRKW 0.34
9 RMRFHPRRPW 0.34
10 RMRFHRRRRW 0.35
11 RMRRHPRRPW 0.35
12 RMRRHPRRKW 0.35
13 RMRRHRRRRW 0.36
14 RRRHHPRRRW 0.37
15 RMRFTPRRRW 0.4
16 RMRRTPRRRW 0.41
17 RRPFHPRRRW 0.42
18 RRPRHPRRRW 0.43
19 RMRFRPRRRW 0.44
20 RMRRRPRRRW 0.45
21 RRRFHPRRPW 0.46
22 RRRFHPRRKW 0.47
23 RRRFHRRRRW 0.47
24 RRRRHPRRPW 0.47
25 RRRRHRRRRW 0.48
26 RRRRHPRRKW 0.48
27 RRRFTPRRRW 0.52
28 RRRRTPRRRW 0.53
29 RMPHHPRRRW 0.54
30 RRRFRPRRRW 0.56
31 RRRRRPRRRW 0.57
32 RMRHHPRRKW 0.59
33 RMRHHPRRPW 0.59
34 RMRHHRRRRW 0.6
35 RMPFHPRRPW 0.64
36 RMPRHPRRPW 0.64
37 RMPFHPRRKW 0.64
38 RMRHTPRRRW 0.65
39 RMPRHPRRKW 0.65
40 RMPFHRRRRW 0.65
41 RMPRHRRRRW 0.66
42 RRPHHPRRRW 0.67
43 RMRHRPRRRW 0.69
44 RMRFHRRRPW 0.69
45 RMPFTPRRRW 0.69
46 RMRRHRRRPW 0.7
47 RMRFHRRRKW 0.7
48 RMPRTPRRRW 0.7
49 RRRHHPRRPW 0.71
50 RMRRHRRRKW 0.71
51 RRRHHRRRRW 0.72
52 RRRHHPRRKW 0.72
53 RMPFRPRRRW 0.73
54 RMPRRPRRRW 0.74
55 RMRFTPRRPW 0.74
56 RMRFTPRRKW 0.74
57 RMRRTPRRPW 0.75
58 RMRRTPRRKW 0.75
59 RMRFTRRRRW 0.75
60 RMRRTRRRRW 0.76
61 RRPFHPRRKW 0.76
62 RRPFHPRRPW 0.76
63 RRPFHRRRRW 0.77
64 RRRHTPRRRW 0.77
65 RRPRHPRRPW 0.77
66 RRPRHPRRKW 0.77
67 RRPRHRRRRW 0.78
68 RMRFRPRRKW 0.78
69 RMRFRPRRPW 0.78
70 RMRRRPRRPW 0.79
71 RMRFRRRRRW 0.79
72 RMRRRPRRKW 0.79
73 RMRRRRRRRW 0.8
74 RRRFHRRRPW 0.81
75 RRRHRPRRRW 0.81
76 RRRRHRRRPW 0.82
77 RRPFTPRRRW 0.82
78 RRRFHRRRKW 0.82
79 RRPRTPRRRW 0.83
80 RRRRHRRRKW 0.83
81 RRPFRPRRRW 0.85
82 RRPRRPRRRW 0.86
83 RRRFTPRRPW 0.86
84 RRRFTRRRRW 0.87
85 RRRRTPRRPW 0.87
86 RRRFTPRRKW 0.87
87 RRRRTPRRKW 0.88
88 RRRRTRRRRW 0.88
89 RMPHHPRRPW 0.89
90 RMPHHPRRKW 0.89
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 RRRRHPRRRW

3.36

-14.86

-11.5
2 RRRRHPRRPW

3.01

-14.31

-11.3
3 RRRRTPRRRW

3.21

-14.08

-10.87
4 RRRRHPRRKW

2.86

-13.49

-10.63
5 RMRRHRRRRW

3.96

-14.4

-10.44
6 RRRFTPRRRW

4.92

-15.15

-10.23
7 RRRFHPRRRW

5.86

-15.74

-9.88
8 RMRRRPRRRW

4.22

-13.99

-9.77
9 RMRRHPRRPW

3.69

-13.42

-9.73
10 RMRRHPRRKW

3.92

-13.62

-9.7
11 RMRHHPRRRW

2.81

-12.29

-9.48
12 RRRFHPRRPW

5.24

-14.29

-9.05
13 RMPRHPRRRW

3.24

-12.16

-8.92
14 RRPRHPRRRW

4.12

-12.83

-8.71
15 RMRFHPRRKW

3.07

-11.71

-8.64
16 RMPHHPRRRW

2.47

-11.1

-8.63
17 RMRRTPRRRW

3.17

-11.78

-8.61
18 RMRFTPRRRW

3.49

-11.97

-8.48
19 RRRHHPRRRW

3.35

-11.81

-8.46
20 RMRFRPRRRW

4.15

-12.45

-8.3
21 RMRFHPRRPW

2.89

-10.87

-7.98
22 RMPFHPRRRW

3.75

-11.61

-7.86
23 RMRRHPRRRW

4.26

-11.42

-7.16
24 RMRFHPRRRW

4.05

-11.11

-7.06
25 RRPFHPRRRW

5.31

-11.8

-6.49
26 RRRFHPRRKW

4.35

-10.79

-6.44
27 RRRFRPRRRW

6.24

-12.57

-6.33
28 RMRFHRRRRW

4.75

-11.05

-6.3
29 RRRRHRRRRW

3.85

-9.88

-6.03
30 RRRFHRRRRW

4.1

-9.5

-5.4

 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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