Predicted ligand sequences (modelled structure)


ADAN-name: BUD14_1CKA-12.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 2.733 ΔGbinding -0.920
TOTAL
 1.813
Backbone Hb 0.000 Cis_bond 0.000
Sidechain Hb 0.000 Torsional clash 0.271
Van der Waals -1.533 Backbone clash 0.000
Electrostatics -0.114 Helix dipole 0.000
Solvation Polar 1.549 Water bridges 0.000
Solvation Hyd -2.258 Disulfide 0.000
VdW clashes 0.045 Electrost. Kon -0.111
Entropy sc 0.123 Part.cov.bonds 0.000
Entropy mc

1.108

 ΔGstability

30.760
       

Predicted ligand sequences for model [BUD14_1CKA-12.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).
 
  BUD14_1CKA-12.PDB  

(data)
# Predicted Sequences Value Calculate
1 WEWRRRRR 0.0
2 WEWRPRRR 0.04
3 WEWRERRR 0.07
4 REWRRRRR 0.16
5 REWRPRRR 0.2
6 WEWRRRRK 0.2
7 WSWRRRRR 0.23
8 REWRERRR 0.23
9 WEWRPRRK 0.25
10 WTWRRRRR 0.25
11 WSWRPRRR 0.27
12 WEWRERRK 0.28
13 KEWRRRRR 0.28
14 WTWRPRRR 0.29
15 WSWRERRR 0.3
16 KEWRPRRR 0.32
17 WTWRERRR 0.32
18 KEWRERRR 0.35
19 REWRRRRK 0.36
20 WEWRRRRH 0.36
21 RSWRRRRR 0.39
22 WEWRPRRH 0.4
23 REWRPRRK 0.41
24 RTWRRRRR 0.41
25 WEWRRRKR 0.42
26 WSWRRRRK 0.43
27 WEWRERRH 0.43
28 RSWRPRRR 0.43
29 REWRERRK 0.44
30 RTWRPRRR 0.45
31 WTWRRRRK 0.45
32 RSWRERRR 0.46
33 WEWRPRKR 0.46
34 WEWRRNRR 0.47
35 WSWRPRRK 0.48
36 RTWRERRR 0.48
37 KEWRRRRK 0.48
38 WEWRERKR 0.49
39 WTWRPRRK 0.5
40 KSWRRRRR 0.5
41 WEWRPNRR 0.51
42 WSWRERRK 0.51
43 REWRRRRH 0.52
44 KTWRRRRR 0.52
45 KEWRPRRK 0.52
46 WTWRERRK 0.53
47 WEWRENRR 0.54
48 KSWRPRRR 0.55
49 KEWRERRK 0.55
50 REWRPRRH 0.56
51 KTWRPRRR 0.57
52 KSWRERRR 0.58
53 REWRRRKR 0.58
54 WSWRRRRH 0.59
55 RSWRRRRK 0.59
56 REWRERRH 0.59
57 KTWRERRR 0.6
58 RTWRRRRK 0.61
59 WTWRRRRH 0.61
60 REWRPRKR 0.62
61 REWRRNRR 0.62
62 WEWRRRKK 0.62
63 WSWRPRRH 0.63
64 KEWRRRRH 0.63
65 RSWRPRRK 0.64
66 WTWRPRRH 0.65
67 REWRERKR 0.65
68 WSWRRRKR 0.65
69 RTWRPRRK 0.66
70 RSWRERRK 0.66
71 WSWRERRH 0.66
72 REWRPNRR 0.67
73 WTWRRRKR 0.67
74 WEWRRNRK 0.67
75 WEWRPRKK 0.67
76 KEWRPRRH 0.68
77 WTWRERRH 0.68
78 WSWRRNRR 0.69
79 WSWRPRKR 0.69
80 KEWRRRKR 0.69
81 RTWRERRK 0.69
82 REWRENRR 0.7
83 WEWRERKK 0.7
84 WTWRPRKR 0.71
85 WEWRPNRK 0.71
86 WTWRRNRR 0.71
87 KEWRERRH 0.71
88 KSWRRRRK 0.71
89 WSWRERKR 0.72
90 KTWRRRRK 0.73
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 REWRRRRR

3.63

-8.16

-4.53
2 WTWRERRR

3.76

-8.13

-4.37
3 REWRRRRK

3.52

-7.45

-3.93
4 RTWRPRRR

3.65

-7.56

-3.91
5 KEWRERRR

4.19

-8.08

-3.89
6 WEWRERRH

3.58

-7.38

-3.8
7 WTWRPRRR

3.53

-7.28

-3.75
8 WEWRRRKR

3.56

-7.31

-3.75
9 WEWRERRR

3.57

-7.29

-3.72
10 WEWRERRK

3.81

-7.49

-3.68
11 REWRPRRR

3.84

-7.51

-3.67
12 REWRPRRK

3.57

-7.18

-3.61
13 WEWRPRRK

3.51

-6.96

-3.45
14 WTWRRRRR

3.89

-7.33

-3.44
15 KEWRRRRR

3.54

-6.92

-3.38
16 WEWRPRRR

4.59

-7.97

-3.38
17 WEWRRRRH

3.38

-6.7

-3.32
18 WSWRERRR

3.74

-6.99

-3.25
19 KEWRPRRR

4.17

-7.36

-3.19
20 REWRERRK

3.74

-6.88

-3.14
21 REWRERRR

3.76

-6.87

-3.11
22 RSWRRRRR

3.85

-6.93

-3.08
23 WEWRRRRR

4.22

-7.23

-3.01
24 WEWRRRRK

4.18

-7.19

-3.01
25 RTWRRRRR

3.83

-6.82

-2.99
26 WEWRPRRH

3.44

-6.29

-2.85
27 RSWRPRRR

3.69

-6.41

-2.72
28 WSWRPRRR

3.96

-6.35

-2.39
29 WSWRRRRR

3.79

-6.06

-2.27
30 WSWRRRRK

3.73

-5.96

-2.23

 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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