Predicted ligand
sequences (modelled structure)


ADAN-name: BBC1_1ZUK3-2.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 0.881 ΔGbinding -4.103
TOTAL
-3.222
Backbone Hb -0.638 Cis_bond 0.000
Sidechain Hb -0.637 Torsional clash 0.892
Van der Waals -5.913 Backbone clash 0.090
Electrostatics -1.054 Helix dipole 0.000
Solvation Polar 6.109 Water bridges -0.091
Solvation Hyd -9.055 Disulfide 0.000
VdW clashes 3.482 Electrost. Kon -1.168
Entropy sc 1.063 Part.cov.bonds 0.000
Entropy mc

2.908

ΔGstability

6.473

       

Predicted ligand sequences for model [BBC1_1ZUK3-2.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_1ZUK3-2.PDB  

(data)

# Predicted Sequences Value Calculate
1 RRKRKPRRRW 0.0
2 RRRRKPRRRW 0.13
3 RRKRRPRRRW 0.2
4 RRKRKRRRRW 0.24
5 RRRRRPRRRW 0.34
6 RRKRKPRRRR 0.36
7 RRKRKPRRRF 0.36
8 RRRRKRRRRW 0.37
9 RRKRRRRRRW 0.44
10 RRKRKPRRRH 0.45
11 RRKRKPRRMW 0.48
12 RRRRKPRRRR 0.49
13 RRRRKPRRRF 0.49
14 RRKRKPRRKW 0.49
15 RRKRRPRRRR 0.56
16 RRKRRPRRRF 0.56
17 RRRRKPRRRH 0.58
18 RRRRRRRRRW 0.58
19 RRKRKRRRRF 0.59
20 RRKRKRRRRR 0.6
21 RRRRKPRRMW 0.61
22 RRRRKPRRKW 0.63
23 RRKRRPRRRH 0.65
24 RRKRRPRRMW 0.68
25 RRKRKRRRRH 0.68
26 RRKRRPRRKW 0.7
27 RRRRRPRRRR 0.7
28 RRRRRPRRRF 0.7
29 RRKRKRRRMW 0.71
30 RRKRKRRRKW 0.73
31 RRRRKRRRRR 0.73
32 RRRRKRRRRF 0.73
33 RRRRRPRRRH 0.78
34 RRKRRRRRRR 0.8
35 RRKRRRRRRF 0.8
36 RRRRRPRRMW 0.81
37 RRRRKRRRRH 0.82
38 RRKRKPRRMF 0.83
39 RRRRRPRRKW 0.83
40 RRKRKPRRMR 0.84
41 RRRRKRRRMW 0.85
42 RRKRKPRRKR 0.85
43 RRKRKPRRKF 0.85
44 RRRRKRRRKW 0.86
45 RRKRRRRRRH 0.89
46 RRKRRRRRMW 0.92
47 RRKRKPRRMH 0.92
48 RRRRRRRRRF 0.93
49 RRKRRRRRKW 0.93
50 RRRRRRRRRR 0.94
51 RRKRKPRRKH 0.94
52 RRRRKPRRMF 0.97
53 RRRRKPRRMR 0.97
54 RRRRKPRRKF 0.98
55 RRRRKPRRKR 0.99
56 RRRRRRRRRH 1.02
57 RRKRRPRRMF 1.04
58 RRKRRPRRMR 1.04
59 RRKRRPRRKF 1.05
60 RRRRKPRRMH 1.05
61 RRRRRRRRMW 1.05
62 RRKRRPRRKR 1.06
63 RRKRKRRRMR 1.07
64 RRKRKRRRMF 1.07
65 RRRRRRRRKW 1.07
66 RRRRKPRRKH 1.07
67 RRKRKRRRKF 1.09
68 RRKRKRRRKR 1.09
69 RRKRRPRRMH 1.13
70 RRKRRPRRKH 1.14
71 RRKRKRRRMH 1.16
72 RRRRRPRRMF 1.17
73 RRRRRPRRMR 1.17
74 RRKRKRRRKH 1.18
75 RRRRRPRRKF 1.19
76 RRRRRPRRKR 1.19
77 RRRRKRRRMF 1.21
78 RRRRKRRRMR 1.21
79 RRRRKRRRKR 1.22
80 RRRRKRRRKF 1.22
81 RRRRRPRRMH 1.26
82 RRKRRRRRMF 1.28
83 RRKRRRRRMR 1.28
84 RRRRRPRRKH 1.28
85 RRRRKRRRMH 1.29
86 RRKRRRRRKR 1.29
87 RRKRRRRRKF 1.29
88 RRRRKRRRKH 1.31
89 RRKRRRRRMH 1.36
90 RRKRRRRRKH 1.38
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

 

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# Precalculated Models Intraclash ΔGbinding Total
1 RRRRRPRRRF

3.89

-14.87

-10.98

2 RRRRKPRRRR

3.67

-14.21

-10.54

3 RRRRRRRRRW

3.07

-13.5

-10.43

4 RRKRKPRRMW

4.65

-14.98

-10.33

5 RRRRRPRRRW

4.03

-14.06

-10.03

6 RRKRKRRRKW

3.88

-13.9

-10.02

7 RRKRRPRRKW

3.86

-13.74

-9.88

8 RRRRKPRRRW

3.88

-13.53

-9.65

9 RRKRKRRRRR

4.1

-13.28

-9.18

10 RRKRRRRRRW

4.32

-13.4

-9.08

11 RRKRRPRRRF

3.52

-12.44

-8.92

12 RRRRKPRRMW

3.65

-12.56

-8.91

13 RRRRKRRRRW

4.77

-13.65

-8.88

14 RRRRKPRRKW

4.15

-13.01

-8.86

15 RRRRKPRRRH

4.19

-12.81

-8.62

16 RRKRRPRRMW

4.03

-12.62

-8.59

17 RRKRRPRRRW

4.03

-12.59

-8.56

18 RRKRKPRRKW

3.39

-11.93

-8.54

19 RRKRRPRRRR

3.95

-12.49

-8.54

20 RRKRKRRRRH

4.14

-12.23

-8.09

21 RRKRKPRRRR

4.02

-12.09

-8.07

22 RRRRKPRRRF

4.2

-12.26

-8.06

23 RRKRKRRRRW

4.51

-12.49

-7.98

24 RRKRKPRRRF

4.25

-12.2

-7.95

25 RRRRRPRRRR

4.49

-12.27

-7.78

26 RRKRRPRRRH

3.87

-11.57

-7.7

27 RRKRKRRRRF

4.25

-11.68

-7.43

28 RRKRKPRRRH

4.02

-11.14

-7.12

29 RRKRKRRRMW

4.28

-11.18

-6.9

30 RRKRKPRRRW

3.83

-10.4

-6.57

 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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