Predicted ligand sequences (modelled structure)


ADAN-name: BBC1_1ZUK2-3.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 5.595 ΔGbinding -1.069
TOTAL
 4.526
Backbone Hb -0.188 Cis_bond 0.000
Sidechain Hb -0.188 Torsional clash 2.797
Van der Waals -4.910 Backbone clash 0.104
Electrostatics -1.056 Helix dipole 0.000
Solvation Polar 5.297 Water bridges -0.005
Solvation Hyd -7.560 Disulfide 0.000
VdW clashes 1.682 Electrost. Kon -1.124
Entropy sc 0.865 Part.cov.bonds 0.000
Entropy mc

3.320

 ΔGstability

20.457
       

Predicted ligand sequences for model [BBC1_1ZUK2-3.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_1ZUK2-3.PDB  

(data)
# Predicted Sequences Value Calculate
1 RRKWWYPPRW 0.0
2 RRKWWPPPRW 0.04
3 RRKWWYKPRW 0.07
4 RRKWWPKPRW 0.11
5 RRKWWFPPRW 0.18
6 RRWWWYPPRW 0.23
7 RRKWWFKPRW 0.25
8 RRKWWYPDRW 0.27
9 RRWWWPPPRW 0.27
10 RRWWWYKPRW 0.3
11 RRKWWPPDRW 0.31
12 RRKWWYKDRW 0.33
13 RRWWWPKPRW 0.34
14 RRKWWYMPRW 0.34
15 RRKWWPKDRW 0.38
16 RRKWWPMPRW 0.38
17 RRKWWYPHRW 0.4
18 RRWWWFPPRW 0.41
19 RRKGWYPPRW 0.41
20 RRKWWPPHRW 0.44
21 RRKWWFPDRW 0.45
22 RRKGWPPPRW 0.45
23 RRNWWYPPRW 0.47
24 RRKWWYKHRW 0.47
25 RRKGWYKPRW 0.48
26 RRWWWFKPRW 0.48
27 RRWWWYPDRW 0.49
28 RRKWWPKHRW 0.51
29 RRNWWPPPRW 0.52
30 RRKGWPKPRW 0.52
31 RRKWWFKDRW 0.52
32 RRKWWFMPRW 0.52
33 RRNWWYKPRW 0.54
34 RRWWWPPDRW 0.54
35 RRWWWYKDRW 0.56
36 RRWWWYMPRW 0.56
37 RRKWWFPHRW 0.58
38 RRNWWPKPRW 0.58
39 RRKGWFPPRW 0.59
40 RRWWWPKDRW 0.6
41 RRKWWYMDRW 0.6
42 RRWWWPMPRW 0.61
43 RRWWWYPHRW 0.63
44 RRKWWPMDRW 0.64
45 RRWGWYPPRW 0.64
46 RRKWWFKHRW 0.65
47 RRNWWFPPRW 0.66
48 RRKGWFKPRW 0.66
49 RRWWWPPHRW 0.67
50 RRKGWYPDRW 0.67
51 RRWGWPPPRW 0.68
52 RRWWWFPDRW 0.68
53 RRWGWYKPRW 0.7
54 RRWWWYKHRW 0.7
55 RRKGWPPDRW 0.71
56 RRNWWFKPRW 0.72
57 RRKWWYMHRW 0.73
58 RRKGWYMPRW 0.74
59 RRKGWYKDRW 0.74
60 RRWWWPKHRW 0.74
61 RRNWWYPDRW 0.74
62 RRWWWFKDRW 0.75
63 RRWWWFMPRW 0.75
64 RRWGWPKPRW 0.75
65 RRKWWPMHRW 0.77
66 RRKGWPKDRW 0.78
67 RRNWWPPDRW 0.78
68 RRKWWFMDRW 0.78
69 RRKGWPMPRW 0.78
70 RRKGWYPHRW 0.8
71 RRWWWFPHRW 0.81
72 RRNWWYMPRW 0.81
73 RRNWWYKDRW 0.81
74 RRWGWFPPRW 0.82
75 RRWWWYMDRW 0.83
76 RRKGWPPHRW 0.84
77 RRKGWFPDRW 0.85
78 RRNWWPKDRW 0.85
79 RRNWWPMPRW 0.85
80 RRKGWYKHRW 0.87
81 RRNWWYPHRW 0.87
82 RRWWWPMDRW 0.87
83 RRWWWFKHRW 0.88
84 RRNGWYPPRW 0.88
85 RRWGWFKPRW 0.89
86 RRWGWYPDRW 0.9
87 RRKGWPKHRW 0.91
88 RRNWWPPHRW 0.91
89 RRKWWFMHRW 0.91
90 RRNWWFPDRW 0.92
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 RRKGWPPPRW

5.72

-12.63

-6.91
2 RRKGWPKPRW

5.89

-10.91

-5.02
3 RRKWWPKPRW

8.45

-13.1

-4.65
4 RRKWWPPHRW

8.59

-12.64

-4.05
5 RRKWWPKHRW

7.65

-11.7

-4.05
6 RRKGWYPPRW

5.57

-9.59

-4.02
7 RRKWWPPPRW

8.37

-12.23

-3.86
8 RRKWWPPDRW

8.44

-12.09

-3.65
9 RRKGWYKPRW

5.94

-9.46

-3.52
10 RRKWWPKDRW

7.86

-11.37

-3.51
11 RRNWWPPPRW

8.72

-12.15

-3.43
12 RRKWWPMPRW

8.03

-11.42

-3.39
13 RRWWWPPPRW

8.72

-11.71

-2.99
14 RRKWWYPHRW

7.41

-10.34

-2.93
15 RRWWWPKPRW

8.93

-11.56

-2.63
16 RRKWWYPDRW

7.43

-9.61

-2.18
17 RRKWWFPPRW

8.08

-9.75

-1.67
18 RRKWWYMPRW

8.47

-9.82

-1.35
19 RRKWWFKPRW

8.89

-10.16

-1.27
20 RRKWWYKPRW

8.4

-9.48

-1.08
21 RRKWWYPPRW

8.83

-9.9

-1.07
22 RRKWWFPDRW

8.21

-9.1

-0.89
23 RRNWWYPPRW

8.09

-8.74

-0.65
24 RRKWWYKDRW

8.18

-8.74

-0.56
25 RRWWWYPDRW

8.84

-9.18

-0.34
26 RRWWWYPPRW

8.54

-8.48

0.06
27 RRKWWYKHRW

7.75

-7.44

0.31
28 RRWWWYKPRW

8.69

-8.37

0.32
29 RRWWWFKPRW

8.43

-7.59

0.84
30 RRWWWFPPRW

8.04

-6.99

1.05

 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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