Predicted ligand sequences (modelled structure)


ADAN-name: BBC1_1ZUK3-5.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 2.108 ΔGbinding 1.976
TOTAL
 4.084
Backbone Hb -1.525 Cis_bond 0.000
Sidechain Hb -1.525 Torsional clash 1.734
Van der Waals -6.317 Backbone clash 0.089
Electrostatics -0.835 Helix dipole 0.000
Solvation Polar 7.002 Water bridges -0.049
Solvation Hyd -9.432 Disulfide 0.000
VdW clashes 7.251 Electrost. Kon -1.030
Entropy sc 2.002 Part.cov.bonds 0.000
Entropy mc

4.700

 ΔGstability

14.447
       

Predicted ligand sequences for model [BBC1_1ZUK3-5.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_1ZUK3-5.PDB  

(data)
# Predicted Sequences Value Calculate
1 HWHWRCRPHF 0.0
2 HWHWRCRPHW 0.09
3 HWHLRCRPHF 0.09
4 HWHWRCRDHF 0.11
5 HWRWRCRPHF 0.14
6 HWHLRCRPHW 0.18
7 HWHWRCREHF 0.19
8 HWHLRCRDHF 0.2
9 HWHWRCRDHW 0.21
10 HWHWRARPHF 0.21
11 HWHKRCRPHF 0.23
12 HWRWRCRPHW 0.23
13 HWRLRCRPHF 0.23
14 HWRWRCRDHF 0.25
15 HWHWKCRPHF 0.27
16 HWHLRCREHF 0.28
17 HWLWRCRPHF 0.28
18 HWHWRCREHW 0.28
19 HWHWRARPHW 0.3
20 HWHLRARPHF 0.3
21 HWHLRCRDHW 0.3
22 HWHWRARDHF 0.32
23 HWRLRCRPHW 0.32
24 HWRWRCREHF 0.33
25 HWHKRCRPHW 0.33
26 HWHWRCYPHF 0.33
27 HWRWRCRDHW 0.34
28 HWRLRCRDHF 0.34
29 HWRWRARPHF 0.35
30 HWHKRCRDHF 0.35
31 HWHLKCRPHF 0.36
32 HWHWKCRPHW 0.36
33 HWHLRCREHW 0.37
34 HWLLRCRPHF 0.37
35 HWLWRCRPHW 0.37
36 HWRKRCRPHF 0.37
37 HWHWKCRDHF 0.38
38 HWHLRARPHW 0.39
39 HWLWRCRDHF 0.39
40 HWHWRAREHF 0.4
41 RWHWRCRPHF 0.41
42 HWHWRARDHW 0.41
43 HWRWKCRPHF 0.41
44 HWHLRARDHF 0.41
45 HWHKRCREHF 0.42
46 HWHLRCYPHF 0.42
47 HWRWRCREHW 0.42
48 HWRLRCREHF 0.42
49 HWHWRCYPHW 0.43
50 HWRWRARPHW 0.44
51 HWHKRARPHF 0.44
52 HWRLRCRDHW 0.44
53 HWRLRARPHF 0.44
54 HWHKRCRDHW 0.44
55 HWHLKCRPHW 0.45
56 HWHWRCYDHF 0.45
57 HWRWRARDHF 0.46
58 HWLLRCRPHW 0.46
59 HWHWKCREHF 0.46
60 HWHLKCRDHF 0.47
61 HWHWKCRDHW 0.47
62 HWRKRCRPHW 0.47
63 HWHWKARPHF 0.47
64 HWLWRCREHF 0.47
65 HWRWRCYPHF 0.47
66 HWLWRCRDHW 0.48
67 HWLLRCRDHF 0.48
68 HWHWRAREHW 0.49
69 HWRKRCRDHF 0.49
70 HWHLRAREHF 0.49
71 HWLWRARPHF 0.49
72 HWHKKCRPHF 0.5
73 HWRWKCRPHW 0.5
74 RWHLRCRPHF 0.5
75 HWRLKCRPHF 0.5
76 HWHLRARDHW 0.5
77 HWRLRCREHW 0.51
78 RWHWRCRPHW 0.51
79 HWLKRCRPHF 0.51
80 HWHKRCREHW 0.52
81 HWHWRCYEHF 0.52
82 HWHLRCYPHW 0.52
83 RWHWRCRDHF 0.52
84 HWRWKCRDHF 0.52
85 HWHKRARPHW 0.53
86 HWRLRARPHW 0.53
87 HWRWRAREHF 0.54
88 HWHWRCYDHW 0.54
89 HWHLRCYDHF 0.54
90 HWHWRAYPHF 0.54
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 HWRWRARPHF

4.75

-13.1

-8.35
2 HWHKRCRPHF

5.87

-14.01

-8.14
3 HWHWRARDHF

4.84

-12.65

-7.81
4 HWHKRCRPHW

4.8

-12.6

-7.8
5 HWHWRCREHF

5.07

-12.59

-7.52
6 HWHWRCREHW

5.61

-13.1

-7.49
7 HWHWRCYPHF

4.6

-12.08

-7.48
8 HWHLRCRDHW

4.72

-12.16

-7.44
9 HWRWRCRPHF

5.31

-12.73

-7.42
10 HWHWRCRPHF

5.07

-12.49

-7.42
11 HWHWRCRDHW

4.84

-12.25

-7.41
12 HWHLRCRPHW

5.95

-13.32

-7.37
13 HWHLRCREHF

4.97

-12.24

-7.27
14 HWRWRCRDHW

5.08

-12.31

-7.23
15 HWRWRCRPHW

4.88

-12.05

-7.17
16 HWRLRCRDHF

4.81

-11.86

-7.05
17 HWHWRARPHF

4.94

-11.79

-6.85
18 HWRWRCRDHF

5.03

-11.82

-6.79
19 HWHWRARPHW

5.49

-12.13

-6.64
20 HWRLRCRPHW

4.88

-11.52

-6.64
21 HWHLRARPHF

4.83

-11.15

-6.32
22 HWHLRCRPHF

5.94

-12.26

-6.32
23 HWHWRCRDHF

5.05

-11.21

-6.16
24 HWHWKCRPHF

4.77

-10.65

-5.88
25 HWLWRCRPHF

5.19

-10.92

-5.73
26 HWHLRCRDHF

4.71

-10.37

-5.66
27 HWHWRCRPHW

4.87

-10.52

-5.65
28 HWRLRCRPHF

5.23

-10.77

-5.54
29 HWHKRCRDHF

5.08

-10.59

-5.51
30 HWRWRCREHF

5.74

-10.52

-4.78

 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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