Predicted ligand sequences (modelled structure)


ADAN-name: BBC1_1ZUK3-8.PDB (view again the scoring matrix)

Starting poly-Ala ligand sequence and binding properties                 (Help)

position 1 2 3 4 5 6 7 8
poly-Ala
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 1.242 ΔGbinding 1.137
TOTAL
 2.379
Backbone Hb -0.000 Cis_bond 0.000
Sidechain Hb -0.000 Torsional clash 0.841
Van der Waals -3.740 Backbone clash 0.019
Electrostatics 0.415 Helix dipole 0.000
Solvation Polar 3.570 Water bridges -0.013
Solvation Hyd -5.611 Disulfide 0.000
VdW clashes 2.758 Electrost. Kon 0.579
Entropy sc 0.435 Part.cov.bonds 0.000
Entropy mc

1.903

 ΔGstability

10.223
       

Predicted ligand sequences for model [BBC1_1ZUK3-8.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_1ZUK3-8.PDB  

(data)
# Predicted Sequences Value Calculate
1 DWRPRRHF 0.0
2 DWRPRRPF 0.01
3 EWRPRRPF 0.04
4 EWRPRRHF 0.04
5 FWRPRRHF 0.1
6 FWRPRRPF 0.11
7 DWRPRRRF 0.14
8 EWRPRRRF 0.17
9 FWRPRRRF 0.24
10 DWRFRRHF 0.27
11 DWRRRRHF 0.28
12 DWRFRRPF 0.28
13 DWRRRRPF 0.29
14 EWRFRRHF 0.31
15 EWRFRRPF 0.32
16 EWRRRRHF 0.32
17 EWRRRRPF 0.33
18 FWRFRRHF 0.38
19 FWRFRRPF 0.38
20 FWRRRRHF 0.39
21 FWRRRRPF 0.39
22 DWRFRRRF 0.41
23 DWRPKRHF 0.42
24 DWRRRRRF 0.42
25 DWRPKRPF 0.43
26 EWRFRRRF 0.44
27 DWRPRRHK 0.45
28 DWRPRRPK 0.45
29 EWRRRRRF 0.46
30 EWRPKRHF 0.46
31 DWRPRRHR 0.47
32 EWRPKRPF 0.47
33 DWRPRRPR 0.48
34 EWRPRRPK 0.49
35 EWRPRRHK 0.49
36 EWRPRRHR 0.51
37 FWRFRRRF 0.51
38 FWRRRRRF 0.52
39 EWRPRRPR 0.52
40 FWRPKRPF 0.53
41 FWRPKRHF 0.53
42 FWRPRRHK 0.55
43 DWRPKRRF 0.56
44 FWRPRRPK 0.56
45 FWRPRRHR 0.58
46 DWRPRRRK 0.58
47 FWRPRRPR 0.58
48 EWRPKRRF 0.6
49 DWRPRRRR 0.61
50 EWRPRRRK 0.62
51 EWRPRRRR 0.65
52 FWRPKRRF 0.66
53 DWRFKRHF 0.69
54 FWRPRRRK 0.69
55 DWRFKRPF 0.7
56 DWRRKRHF 0.7
57 DWRRKRPF 0.71
58 FWRPRRRR 0.71
59 DWRFRRPK 0.72
60 DWRFRRHK 0.72
61 EWRFKRHF 0.73
62 DWRRRRHK 0.73
63 DWRRRRPK 0.73
64 EWRFKRPF 0.74
65 EWRRKRHF 0.74
66 DWRFRRHR 0.74
67 DWRRRRHR 0.75
68 DWRFRRPR 0.75
69 EWRRKRPF 0.75
70 EWRFRRHK 0.76
71 DWRRRRPR 0.76
72 EWRFRRPK 0.76
73 EWRRRRHK 0.77
74 EWRRRRPK 0.77
75 EWRFRRHR 0.78
76 EWRRRRHR 0.79
77 EWRFRRPR 0.79
78 FWRFKRPF 0.8
79 FWRFKRHF 0.8
80 EWRRRRPR 0.8
81 FWRRKRPF 0.81
82 FWRRKRHF 0.81
83 FWRFRRHK 0.82
84 FWRRRRHK 0.83
85 DWRFKRRF 0.83
86 FWRFRRPK 0.83
87 FWRRRRPK 0.84
88 DWRRKRRF 0.84
89 DWRFRRRK 0.85
90 FWRFRRHR 0.85
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 EWRRRRRF

4.59

-8.01

-3.42
2 EWRPRRHF

4.07

-6.2

-2.13
3 DWRRRRHF

4.19

-6.18

-1.99
4 FWRPRRPF

4.51

-6.47

-1.96
5 FWRRRRHF

3.97

-5.89

-1.92
6 FWRPRRRF

4.74

-6.55

-1.81
7 FWRFRRHF

3.83

-5.58

-1.75
8 FWRRRRPF

4.17

-5.89

-1.72
9 DWRPRRRF

4.53

-6.21

-1.68
10 DWRFRRRF

4.26

-5.91

-1.65
11 DWRRRRRF

4.56

-6.2

-1.64
12 EWRFRRRF

4.29

-5.9

-1.61
13 EWRRRRHF

3.85

-5.4

-1.55
14 EWRFRRPF

3.97

-5.52

-1.55
15 EWRPRRRF

4.57

-6.07

-1.5
16 DWRPRRHF

4.09

-5.55

-1.46
17 DWRFRRPF

4.4

-5.83

-1.43
18 DWRFRRHF

5.35

-6.76

-1.41
19 DWRPRRPF

4.35

-5.74

-1.39
20 DWRPKRHF

4.07

-5.44

-1.37
21 EWRPRRPF

4.25

-5.57

-1.32
22 FWRFRRPF

4.15

-5.45

-1.3
23 FWRPRRHF

4.33

-5.48

-1.15
24 EWRFRRHF

4.1

-5.19

-1.09
25 DWRRRRPF

3.98

-5.07

-1.09
26 EWRRRRPF

3.85

-4.84

-0.99
27 DWRPRRPK

4.02

-4.97

-0.95
28 DWRPRRHK

4.1

-4.91

-0.81
29 DWRPKRPF

4.48

-5.12

-0.64
30 EWRPKRHF

3.98

-4.48

-0.5

 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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