Predicted ligand sequences (modelled structure)


ADAN-name: BBC1_1TG0-17.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 A
A
A
A
G
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 3.804 ΔGbinding 3.434
TOTAL
 7.238
Backbone Hb 0.000 Cis_bond 0.000
Sidechain Hb -0.000 Torsional clash 0.111
Van der Waals -4.723 Backbone clash 0.025
Electrostatics 0.770 Helix dipole 0.000
Solvation Polar 4.491 Water bridges -0.002
Solvation Hyd -7.259 Disulfide 0.000
VdW clashes 5.236 Electrost. Kon 0.898
Entropy sc 0.512 Part.cov.bonds 0.000
Entropy mc

3.400

 ΔGstability

18.390
       

Predicted ligand sequences for model [BBC1_1TG0-17.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_1TG0-17.PDB  

(data)
# Predicted Sequences Value Calculate
1 WRWRRGYFR 0.0
2 WRRRRGYFR 0.02
3 WRKRRGYFR 0.09
4 WRFRRGYFR 0.09
5 FRWRRGYFR 0.13
6 FRRRRGYFR 0.15
7 FRKRRGYFR 0.22
8 FRFRRGYFR 0.22
9 WPWRRGYFR 0.27
10 WPRRRGYFR 0.29
11 RRWRRGYFR 0.35
12 WKWRRGYFR 0.35
13 WPFRRGYFR 0.36
14 WPKRRGYFR 0.36
15 RRRRRGYFR 0.37
16 WKRRRGYFR 0.38
17 FPWRRGYFR 0.4
18 FPRRRGYFR 0.42
19 RRFRRGYFR 0.44
20 WKFRRGYFR 0.44
21 RRKRRGYFR 0.44
22 WKKRRGYFR 0.45
23 WDWRRGYFR 0.47
24 FKWRRGYFR 0.48
25 WDRRRGYFR 0.49
26 FPFRRGYFR 0.49
27 FPKRRGYFR 0.49
28 WRWRRGWFR 0.49
29 FKRRRGYFR 0.5
30 WRRRRGWFR 0.51
31 WDFRRGYFR 0.56
32 WDKRRGYFR 0.56
33 FKFRRGYFR 0.57
34 FKKRRGYFR 0.57
35 WRKRRGWFR 0.58
36 WRFRRGWFR 0.58
37 FDWRRGYFR 0.6
38 FDRRRGYFR 0.62
39 RPWRRGYFR 0.62
40 FRWRRGWFR 0.62
41 FRRRRGWFR 0.64
42 RPRRRGYFR 0.64
43 FDFRRGYFR 0.69
44 FDKRRGYFR 0.69
45 RKWRRGYFR 0.7
46 RPFRRGYFR 0.71
47 FRFRRGWFR 0.71
48 RPKRRGYFR 0.71
49 FRKRRGWFR 0.71
50 RKRRRGYFR 0.72
51 WPWRRGWFR 0.76
52 WPRRRGWFR 0.78
53 RKKRRGYFR 0.79
54 RKFRRGYFR 0.79
55 RDWRRGYFR 0.82
56 RRWRRGWFR 0.83
57 WKWRRGWFR 0.84
58 RDRRRGYFR 0.84
59 WPKRRGWFR 0.85
60 WPFRRGWFR 0.85
61 WKRRRGWFR 0.86
62 RRRRRGWFR 0.86
63 FPWRRGWFR 0.89
64 FPRRRGWFR 0.91
65 RDKRRGYFR 0.91
66 RDFRRGYFR 0.91
67 RRFRRGWFR 0.93
68 RRKRRGWFR 0.93
69 WKKRRGWFR 0.93
70 WKFRRGWFR 0.93
71 WDWRRGWFR 0.96
72 FKWRRGWFR 0.97
73 FPKRRGWFR 0.98
74 WDRRRGWFR 0.98
75 FPFRRGWFR 0.98
76 FKRRRGWFR 0.99
77 WDFRRGWFR 1.05
78 WDKRRGWFR 1.05
79 FKKRRGWFR 1.06
80 FKFRRGWFR 1.06
81 FDWRRGWFR 1.09
82 RPWRRGWFR 1.1
83 FDRRRGWFR 1.11
84 RPRRRGWFR 1.13
85 FDFRRGWFR 1.18
86 FDKRRGWFR 1.18
87 RKWRRGWFR 1.19
88 RPKRRGWFR 1.2
89 RPFRRGWFR 1.2
90 RKRRRGWFR 1.21
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 FPRRRGYFR

3.2

-4.62

-1.42
2 FPFRRGYFR

3.13

-4.25

-1.12
3 WPFRRGYFR

3.15

-4.26

-1.11
4 WPWRRGYFR

3.18

-4.14

-0.96
5 WPRRRGYFR

3.32

-4.07

-0.75
6 FPWRRGYFR

3.83

-4.5

-0.67
7 WDWRRGYFR

2.33

-2.92

-0.59
8 WRRRRGWFR

3.49

-4.05

-0.56
9 FPKRRGYFR

3.82

-4.23

-0.41
10 WKRRRGYFR

3.41

-3.5

-0.09
11 WKFRRGYFR

3.26

-3.08

0.18
12 WPKRRGYFR

3.82

-3.6

0.22
13 WRWRRGWFR

3.52

-3.23

0.29
14 RRRRRGYFR

3.63

-3.27

0.36
15 WRWRRGYFR

3.36

-2.98

0.38
16 WDRRRGYFR

3.66

-3.22

0.44
17 FKRRRGYFR

3.45

-2.96

0.49
18 WKWRRGYFR

3.23

-2.7

0.53
19 RRFRRGYFR

3.5

-2.92

0.58
20 WRFRRGYFR

3.38

-2.78

0.6
21 FKWRRGYFR

3.2

-2.6

0.6
22 FRRRRGYFR

3.48

-2.82

0.66
23 FRWRRGYFR

3.36

-2.57

0.79
24 FRFRRGYFR

3.49

-2.68

0.81
25 WKKRRGYFR

3.37

-2.39

0.98
26 RRKRRGYFR

3.5

-2.44

1.06
27 RRWRRGYFR

3.38

-2.32

1.06
28 WRRRRGYFR

3.47

-2.16

1.31
29 FRKRRGYFR

3.36

-2.04

1.32
30 WRKRRGYFR

3.58

-2.16

1.42

 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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