Predicted ligand sequences (modelled structure)


ADAN-name: BBC1_1ZUK3-3.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 5.113 ΔGbinding -0.485
TOTAL
 4.628
Backbone Hb -0.888 Cis_bond 0.000
Sidechain Hb -0.887 Torsional clash 3.095
Van der Waals -5.269 Backbone clash 0.162
Electrostatics -0.916 Helix dipole 0.000
Solvation Polar 6.480 Water bridges -0.118
Solvation Hyd -7.925 Disulfide 0.000
VdW clashes 0.371 Electrost. Kon -1.035
Entropy sc 1.739 Part.cov.bonds 0.000
Entropy mc

4.867

 ΔGstability

15.774
       

Predicted ligand sequences for model [BBC1_1ZUK3-3.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_1ZUK3-3.PDB  

(data)
# Predicted Sequences Value Calculate
1 RRRWRRRPRW 0.0
2 RRRWKRRPRW 0.26
3 RRRWRRRDRW 0.26
4 KRRWRRRPRW 0.3
5 HRRWRRRPRW 0.35
6 RRRWRRRHRW 0.39
7 RRWWRRRPRW 0.42
8 RRRWNRRPRW 0.46
9 RRRRRRRPRW 0.49
10 RRRWKRRDRW 0.52
11 KRRWRRRDRW 0.56
12 KRRWKRRPRW 0.56
13 HRRWKRRPRW 0.61
14 HRRWRRRDRW 0.62
15 RRRWKRRHRW 0.65
16 RRWWKRRPRW 0.68
17 RRWWRRRDRW 0.69
18 KRRWRRRHRW 0.69
19 KRWWRRRPRW 0.72
20 RRRWNRRDRW 0.73
21 HRRWRRRHRW 0.75
22 RRRRRRRDRW 0.76
23 RRRRKRRPRW 0.76
24 KRRWNRRPRW 0.76
25 HRWWRRRPRW 0.78
26 KRRRRRRPRW 0.79
27 KRRWKRRDRW 0.82
28 RRWWRRRHRW 0.82
29 HRRWNRRPRW 0.82
30 HRRRRRRPRW 0.85
31 RRRWNRRHRW 0.86
32 HRRWKRRDRW 0.88
33 RRRRRRRHRW 0.89
34 RRWWNRRPRW 0.89
35 RRWRRRRPRW 0.92
36 RRWWKRRDRW 0.95
37 KRRWKRRHRW 0.95
38 RRRRNRRPRW 0.96
39 KRWWRRRDRW 0.98
40 KRWWKRRPRW 0.98
41 HRRWKRRHRW 1.01
42 KRRWNRRDRW 1.02
43 RRRRKRRDRW 1.02
44 HRWWRRRDRW 1.04
45 HRWWKRRPRW 1.04
46 KRRRKRRPRW 1.05
47 KRRRRRRDRW 1.06
48 RRWWKRRHRW 1.08
49 HRRWNRRDRW 1.08
50 HRRRRRRDRW 1.11
51 HRRRKRRPRW 1.11
52 KRWWRRRHRW 1.11
53 KRRWNRRHRW 1.15
54 RRRRKRRHRW 1.15
55 RRWWNRRDRW 1.15
56 HRWWRRRHRW 1.17
57 RRWRRRRDRW 1.18
58 RRWRKRRPRW 1.18
59 KRWWNRRPRW 1.19
60 KRRRRRRHRW 1.19
61 HRRWNRRHRW 1.21
62 RRRRNRRDRW 1.22
63 KRWRRRRPRW 1.22
64 HRRRRRRHRW 1.24
65 HRWWNRRPRW 1.24
66 KRWWKRRDRW 1.25
67 KRRRNRRPRW 1.26
68 HRWRRRRPRW 1.27
69 RRWWNRRHRW 1.28
70 HRWWKRRDRW 1.3
71 HRRRNRRPRW 1.31
72 RRWRRRRHRW 1.31
73 KRRRKRRDRW 1.32
74 RRRRNRRHRW 1.35
75 KRWWKRRHRW 1.37
76 HRRRKRRDRW 1.37
77 RRWRNRRPRW 1.38
78 HRWWKRRHRW 1.43
79 RRWRKRRDRW 1.44
80 KRWWNRRDRW 1.45
81 KRRRKRRHRW 1.45
82 KRWRKRRPRW 1.48
83 KRWRRRRDRW 1.48
84 HRRRKRRHRW 1.5
85 HRWWNRRDRW 1.5
86 KRRRNRRDRW 1.52
87 HRWRKRRPRW 1.53
88 HRWRRRRDRW 1.54
89 RRWRKRRHRW 1.57
90 KRWWNRRHRW 1.58
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 HRRRRRRPRW

8.2

-16.14

-7.94
2 RRRRRRRPRW

8.73

-16.58

-7.85
3 RRRWRRRPRW

8.95

-16.34

-7.39
4 RRRRKRRPRW

8.26

-15.16

-6.9
5 KRRRRRRPRW

9.05

-15.55

-6.5
6 RRRWKRRDRW

9.54

-15.85

-6.31
7 RRRRRRRDRW

8.76

-15.01

-6.25
8 KRRWRRRDRW

8.24

-14.48

-6.24
9 RRRWKRRPRW

9.06

-15.3

-6.24
10 HRRWRRRHRW

8.2

-13.59

-5.39
11 RRRWRRRDRW

9.2

-14.58

-5.38
12 RRRWNRRPRW

9.97

-15.26

-5.29
13 RRRWKRRHRW

9.31

-14.55

-5.24
14 RRRWNRRDRW

8.34

-13.45

-5.11
15 HRRWKRRPRW

8.2

-13.16

-4.96
16 KRRWKRRDRW

8.2

-13.0

-4.8
17 KRRWRRRHRW

8.49

-13.02

-4.53
18 KRRWRRRPRW

8.12

-12.44

-4.32
19 KRRWNRRPRW

8.13

-12.31

-4.18
20 HRRWRRRDRW

7.64

-11.59

-3.95
21 HRWWRRRPRW

7.91

-11.82

-3.91
22 KRRWKRRPRW

8.38

-11.96

-3.58
23 RRWWRRRPRW

9.01

-12.45

-3.44
24 RRWWRRRHRW

7.98

-11.15

-3.17
25 HRRWRRRPRW

8.31

-11.43

-3.12
26 HRRWNRRPRW

7.94

-10.92

-2.98
27 RRWWRRRDRW

8.73

-11.63

-2.9
28 KRWWRRRPRW

8.2

-11.04

-2.84
29 RRWWKRRPRW

8.8

-11.45

-2.65
30 RRRWRRRHRW

9.42

-11.43

-2.01

 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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