Predicted ligand sequences (modelled structure)


ADAN-name: BBC1_1ZUK2-2.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 2.011 ΔGbinding -3.121
TOTAL
 -1.110
Backbone Hb -0.825 Cis_bond 0.000
Sidechain Hb -0.825 Torsional clash 0.839
Van der Waals -5.322 Backbone clash 0.042
Electrostatics -1.070 Helix dipole 0.000
Solvation Polar 5.900 Water bridges 0.001
Solvation Hyd -8.104 Disulfide 0.000
VdW clashes 4.358 Electrost. Kon -1.156
Entropy sc 1.008 Part.cov.bonds 0.000
Entropy mc

2.075

 ΔGstability

7.138
       

Predicted ligand sequences for model [BBC1_1ZUK2-2.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_1ZUK2-2.PDB  

(data)
# Predicted Sequences Value Calculate
1 HWRHMHIRRW 0.0
2 HWRHMHIDRW 0.03
3 HWKHMHIRRW 0.1
4 HWKHMHIDRW 0.13
5 HWRHMHIPRW 0.18
6 RWRHMHIRRW 0.19
7 FWRHMHIRRW 0.21
8 RWRHMHIDRW 0.22
9 HWRFMHIRRW 0.23
10 HWPHMHIRRW 0.24
11 FWRHMHIDRW 0.24
12 HWRHKHIRRW 0.25
13 HWRFMHIDRW 0.26
14 HWRHHHIRRW 0.27
15 HWPHMHIDRW 0.27
16 HWKHMHIPRW 0.27
17 HWRHKHIDRW 0.28
18 RWKHMHIRRW 0.29
19 HWRHHHIDRW 0.3
20 FWKHMHIRRW 0.31
21 HWKFMHIRRW 0.32
22 RWKHMHIDRW 0.32
23 FWKHMHIDRW 0.34
24 HWKHKHIRRW 0.35
25 HWKFMHIDRW 0.35
26 HWKHHHIRRW 0.37
27 RWRHMHIPRW 0.37
28 HWKHKHIDRW 0.38
29 FWRHMHIPRW 0.39
30 HWKHHHIDRW 0.4
31 HWRFMHIPRW 0.4
32 RWRFMHIRRW 0.42
33 HWPHMHIPRW 0.42
34 HWRKMHIRRW 0.43
35 RWPHMHIRRW 0.43
36 HWRHKHIPRW 0.43
37 FWRFMHIRRW 0.44
38 RWRHKHIRRW 0.44
39 FWPHMHIRRW 0.45
40 HWRHMHKRRW 0.45
41 HWRHHHIPRW 0.45
42 RWRFMHIDRW 0.45
43 HWRKMHIDRW 0.46
44 RWPHMHIDRW 0.46
45 RWRHHHIRRW 0.46
46 FWRHKHIRRW 0.46
47 FWRFMHIDRW 0.47
48 RWKHMHIPRW 0.47
49 RWRHKHIDRW 0.47
50 HWPFMHIRRW 0.47
51 HWRFKHIRRW 0.48
52 HWRHMHKDRW 0.48
53 FWRHHHIRRW 0.48
54 FWKHMHIPRW 0.48
55 FWPHMHIDRW 0.48
56 FWRHKHIDRW 0.49
57 RWRHHHIDRW 0.49
58 HWPHKHIRRW 0.49
59 HWRHMHPRRW 0.49
60 HWKFMHIPRW 0.5
61 HWRFHHIRRW 0.5
62 HWPFMHIDRW 0.5
63 HWRFKHIDRW 0.51
64 HWPHHHIRRW 0.51
65 FWRHHHIDRW 0.51
66 HWRHMHPDRW 0.52
67 RWKFMHIRRW 0.52
68 HWKHKHIPRW 0.52
69 HWPHKHIDRW 0.52
70 HWRFHHIDRW 0.53
71 HWKKMHIRRW 0.53
72 RWKHKHIRRW 0.54
73 HWPHHHIDRW 0.54
74 FWKFMHIRRW 0.54
75 HWKHHHIPRW 0.54
76 RWKFMHIDRW 0.55
77 HWKHMHKRRW 0.55
78 FWKHKHIRRW 0.56
79 RWKHHHIRRW 0.56
80 HWKKMHIDRW 0.56
81 RWKHKHIDRW 0.57
82 HWKFKHIRRW 0.57
83 FWKFMHIDRW 0.57
84 HWKHMHPRRW 0.58
85 FWKHHHIRRW 0.58
86 HWKHMHKDRW 0.58
87 FWKHKHIDRW 0.59
88 HWKFHHIRRW 0.59
89 RWKHHHIDRW 0.59
90 RWRFMHIPRW 0.6
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 HWRHKHIRRW

2.62

-13.57

-10.95
2 HWRHHHIRRW

2.74

-13.55

-10.81
3 HWRHHHIDRW

3.06

-13.26

-10.2
4 HWKHKHIRRW

3.51

-13.24

-9.73
5 HWKHHHIRRW

4.0

-13.52

-9.52
6 RWRHMHIDRW

2.51

-11.89

-9.38
7 RWRHMHIPRW

2.43

-11.43

-9.0
8 HWRHMHIPRW

2.51

-11.43

-8.92
9 HWKHHHIDRW

3.48

-12.29

-8.81
10 HWRFMHIDRW

2.78

-11.54

-8.76
11 FWRHMHIRRW

3.0

-11.44

-8.44
12 HWRHKHIDRW

3.88

-12.3

-8.42
13 HWKHMHIDRW

2.8

-11.21

-8.41
14 FWRHMHIPRW

2.89

-11.29

-8.4
15 HWRFMHIRRW

2.55

-10.87

-8.32
16 RWKHMHIRRW

2.95

-11.23

-8.28
17 HWKHKHIDRW

4.16

-12.39

-8.23
18 FWRHMHIDRW

3.41

-11.25

-7.84
19 FWKHMHIRRW

3.27

-11.08

-7.81
20 HWRHMHIDRW

4.08

-11.81

-7.73
21 RWKHMHIDRW

3.94

-11.42

-7.48
22 FWKHMHIDRW

2.96

-10.44

-7.48
23 HWKFMHIDRW

3.39

-10.72

-7.33
24 HWKFMHIRRW

3.63

-10.86

-7.23
25 HWKHMHIRRW

4.58

-11.51

-6.93
26 HWKHMHIPRW

4.05

-10.85

-6.8
27 HWPHMHIRRW

4.11

-10.43

-6.32
28 HWRHMHIRRW

4.95

-11.19

-6.24
29 HWPHMHIDRW

4.69

-10.68

-5.99
30 RWRHMHIRRW

4.21

-9.15

-4.94

 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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