Predicted ligand sequences (modelled structure)


ADAN-name: BBC1_1FYN-27.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
poly-Ala
A
 G
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 7.049 ΔGbinding -4.712
TOTAL
 2.337
Backbone Hb -2.162 Cis_bond 0.000
Sidechain Hb -2.163 Torsional clash 0.291
Van der Waals -4.165 Backbone clash 0.105
Electrostatics -0.423 Helix dipole 0.000
Solvation Polar 5.320 Water bridges -0.026
Solvation Hyd -5.796 Disulfide 0.000
VdW clashes 0.673 Electrost. Kon -0.560
Entropy sc 1.780 Part.cov.bonds 0.000
Entropy mc

2.518

 ΔGstability

82.598
       

Predicted ligand sequences for model [BBC1_1FYN-27.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_1FYN-27.PDB  

(data)
# Predicted Sequences Value Calculate
1 RKRLFEMWW 0.0
2 RKRLFEMWK 0.0
3 RKRLFEMWP 0.01
4 RKRLFDMWW 0.03
5 RKRLFDMWK 0.03
6 RKRLFDMWP 0.04
7 RKRLFPMWK 0.04
8 RKRLFPMWW 0.04
9 RKRLFPMWP 0.05
10 RNRLFEMWW 0.18
11 RNRLFEMWK 0.18
12 RNRLFEMWP 0.19
13 RRRLFEMWK 0.2
14 RRRLFEMWW 0.21
15 RRRLFEMWP 0.21
16 RNRLFPMWK 0.21
17 RNRLFDMWW 0.21
18 RNRLFDMWP 0.21
19 RNRLFDMWK 0.21
20 RNRLFPMWP 0.22
21 RNRLFPMWW 0.22
22 RRRLFDMWK 0.23
23 RRRLFDMWP 0.24
24 RRRLFDMWW 0.24
25 RRRLFPMWW 0.24
26 RRRLFPMWK 0.24
27 RRRLFPMWP 0.25
28 RKRLFEIWK 0.3
29 RKRLFEIWW 0.3
30 RKRLFEIWP 0.31
31 RKRLFDIWK 0.33
32 RKRLFDIWW 0.33
33 RKRHFEMWK 0.34
34 RKRLFDIWP 0.34
35 RKRLFEMRK 0.34
36 RKRLFPIWK 0.34
37 RKRLFPIWW 0.34
38 RKRLFPIWP 0.34
39 RKRHFEMWW 0.35
40 RKRHFEMWP 0.35
41 RKRLFEMRW 0.35
42 RKRLFEMRP 0.35
43 RKREFEMWP 0.35
44 RKREFEMWW 0.35
45 RKREFEMWK 0.35
46 RKRLFDMRW 0.37
47 RKRLFDMRK 0.37
48 RKRHFDMWK 0.37
49 RKRLFDMRP 0.38
50 RKRHFDMWP 0.38
51 RKRHFDMWW 0.38
52 RKRLFPMRW 0.38
53 RKRLFPMRK 0.38
54 RKREFDMWK 0.38
55 RKREFDMWW 0.38
56 RKREFDMWP 0.38
57 RKRHFPMWW 0.38
58 RKRHFPMWK 0.38
59 RKREFPMWK 0.38
60 RKRLFPMRP 0.39
61 RKRHFPMWP 0.39
62 RKREFPMWP 0.39
63 RKREFPMWW 0.39
64 RKRLYEMWK 0.45
65 RKRLYEMWW 0.45
66 RKRLYEMWP 0.46
67 RNRLFEIWK 0.47
68 RKRLYDMWK 0.48
69 RNRLFEIWW 0.48
70 RNRLFEIWP 0.48
71 RKRLYDMWW 0.48
72 RKRLYPMWP 0.49
73 RKRLYPMWK 0.49
74 RKRLYDMWP 0.49
75 RKRLYPMWW 0.49
76 RNRLFDIWK 0.5
77 RRRLFEIWK 0.5
78 RNRLFPIWK 0.51
79 RNRLFDIWP 0.51
80 RNRLFDIWW 0.51
81 RRRLFEIWP 0.51
82 RRRLFEIWW 0.51
83 RNRHFEMWK 0.52
84 RNRHFEMWW 0.52
85 RNRLFPIWP 0.52
86 RNRLFPIWW 0.52
87 RNREFEMWK 0.52
88 RNREFEMWW 0.52
89 RNRLFEMRW 0.52
90 RNRLFEMRK 0.52
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 RRRLFDMWW

5.31

-11.38

-6.07
2 RRRLFEMWK

5.82

-11.57

-5.75
3 RNRLFEMWP

6.1

-11.78

-5.68
4 RRRLFEMWP

6.64

-12.01

-5.37
5 RNRLFDMWK

5.97

-11.16

-5.19
6 RNRLFEMWK

6.35

-11.5

-5.15
7 RKRLFDMWP

6.31

-11.29

-4.98
8 RNRLFDMWW

6.6

-11.55

-4.95
9 RRRLFDMWK

6.32

-11.25

-4.93
10 RKRLFEMWP

6.19

-11.04

-4.85
11 RNRLFEMWW

6.39

-11.07

-4.68
12 RRRLFDMWP

7.03

-11.54

-4.51
13 RKRLFEIWW

6.52

-10.64

-4.12
14 RKRLFDMWK

6.92

-11.01

-4.09
15 RKRLFEMWW

7.3

-11.04

-3.74
16 RKRLFDMWW

7.94

-11.02

-3.08
17 RKRLFEMWK

9.43

-12.45

-3.02
18 RKRLFPMWK

6.32

-9.24

-2.92
19 RNRLFPMWW

6.5

-8.94

-2.44
20 RNRLFDMWP

8.48

-10.9

-2.42
21 RRRLFPMWW

6.32

-8.56

-2.24
22 RKRLFEIWK

8.76

-10.74

-1.98
23 RKRLFPMWP

6.08

-7.69

-1.61
24 RRRLFPMWK

6.79

-8.37

-1.58
25 RRRLFPMWP

6.96

-8.34

-1.38
26 RKRLFPMWW

8.12

-8.79

-0.67
27 RRRLFEMWW

9.13

-9.78

-0.65
28 RNRLFPMWP

8.62

-9.15

-0.53
29 RNRLFPMWK

9.68

-9.45

0.23
30 RKRLFEIWP

8.78

-6.53

2.25

 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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