Predicted ligand sequences (modelled structure)


ADAN-name: BEM1-D1_JO8-LCK-21.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 G
G
 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 2.456 ΔGbinding -0.156
TOTAL
 2.300
Backbone Hb -0.638 Cis_bond 0.000
Sidechain Hb -0.637 Torsional clash 0.300
Van der Waals -1.524 Backbone clash 0.111
Electrostatics 0.005 Helix dipole 0.000
Solvation Polar 2.011 Water bridges -0.072
Solvation Hyd -2.171 Disulfide 0.000
VdW clashes 0.283 Electrost. Kon -0.031
Entropy sc 0.291 Part.cov.bonds 0.000
Entropy mc

2.026

 ΔGstability

57.270
       

Predicted ligand sequences for model [BEM1-D1_JO8-LCK-21.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).
 
  BEM1-D1_JO8-LCK-21.PDB  

(data)
# Predicted Sequences Value Calculate
1 EWKFGRPHLM 0.0
2 EWKPGRPHLM 0.14
3 EWKFHRPHLM 0.29
4 EWKFGRPHFM 0.3
5 EWKFQRPHLM 0.32
6 EWKYGRPHLM 0.34
7 EWKFGRTHLM 0.35
8 EWKFGREHLM 0.41
9 EWKFGRPHLT 0.42
10 EWKPHRPHLM 0.43
11 EWKPGRPHFM 0.44
12 EWKPQRPHLM 0.46
13 EWKPGRTHLM 0.49
14 EWKPGREHLM 0.55
15 EWKPGRPHLT 0.55
16 EWKFHRPHFM 0.6
17 EWKFQRPHFM 0.62
18 EWKYHRPHLM 0.63
19 EWKYGRPHFM 0.64
20 EWKFHRTHLM 0.65
21 EWKYQRPHLM 0.66
22 EWKFGRTHFM 0.66
23 EWKFQRTHLM 0.68
24 EWKYGRTHLM 0.69
25 EWKFHREHLM 0.71
26 EWKFHRPHLT 0.71
27 EWKFGRPHFT 0.72
28 EWKFGREHFM 0.72
29 EWKFQREHLM 0.73
30 EWKFQRPHLT 0.74
31 EWKPHRPHFM 0.74
32 EWKYGREHLM 0.75
33 EWKYGRPHLT 0.75
34 EWKPQRPHFM 0.76
35 EWKFGRTHLT 0.77
36 EWKPHRTHLM 0.79
37 EWKPGRTHFM 0.8
38 EWKPQRTHLM 0.81
39 EWKFGREHLT 0.83
40 EWKPHREHLM 0.85
41 EWKPHRPHLT 0.85
42 EWKPGRPHFT 0.86
43 EWKPGREHFM 0.86
44 EWKPQREHLM 0.87
45 EWKPQRPHLT 0.87
46 EWKPGRTHLT 0.91
47 EWKYHRPHFM 0.94
48 EWKFHRTHFM 0.95
49 EWKYQRPHFM 0.96
50 EWKPGREHLT 0.97
51 EWKFQRTHFM 0.98
52 EWKYHRTHLM 0.99
53 EWKYGRTHFM 1.0
54 EWKYQRTHLM 1.01
55 EWKFHREHFM 1.01
56 EWKFHRPHFT 1.02
57 EWKYHREHLM 1.04
58 EWKFQRPHFT 1.04
59 EWKFQREHFM 1.04
60 EWKYHRPHLT 1.05
61 EWKYGREHFM 1.05
62 EWKYGRPHFT 1.06
63 EWKYQRPHLT 1.07
64 EWKFHRTHLT 1.07
65 EWKYQREHLM 1.07
66 EWKFGRTHFT 1.08
67 EWKPHRTHFM 1.09
68 EWKFQRTHLT 1.09
69 EWKYGRTHLT 1.11
70 EWKFHREHLT 1.12
71 EWKPQRTHFM 1.12
72 EWKFGREHFT 1.13
73 EWKFQREHLT 1.15
74 EWKPHREHFM 1.15
75 EWKPHRPHFT 1.15
76 EWKYGREHLT 1.17
77 EWKPQREHFM 1.18
78 EWKPQRPHFT 1.18
79 EWKPHRTHLT 1.2
80 EWKPGRTHFT 1.21
81 EWKPQRTHLT 1.23
82 EWKPHREHLT 1.26
83 EWKPGREHFT 1.27
84 EWKYHRTHFM 1.29
85 EWKPQREHLT 1.29
86 EWKYQRTHFM 1.32
87 EWKYHREHFM 1.35
88 EWKYHRPHFT 1.35
89 EWKFHRTHFT 1.37
90 EWKYQREHFM 1.37
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 EWKPGREHLM

6.49

-5.91

0.58
2 EWKPGRPHFM

7.75

-6.94

0.81
3 EWKYGRPHFM

8.52

-7.36

1.16
4 EWKPGRPHLM

8.22

-6.95

1.27
5 EWKFGRPHLT

7.12

-5.6

1.52
6 EWKPHRPHLM

7.57

-5.7

1.87
7 EWKYGRTHLM

6.71

-4.73

1.98
8 EWKFHREHLM

8.39

-6.23

2.16
9 EWKYGRPHLM

7.64

-5.45

2.19
10 EWKYQRPHLM

8.86

-6.61

2.25
11 EWKPGRPHLT

6.8

-4.49

2.31
12 EWKFQRPHLM

8.08

-5.76

2.32
13 EWKPQRPHLM

8.76

-5.91

2.85
14 EWKFQREHLM

8.19

-5.27

2.92
15 EWKFHRPHLT

8.32

-5.36

2.96
16 EWKFGRPHLM

8.29

-5.27

3.02
17 EWKYHRPHLM

8.93

-5.72

3.21
18 EWKFQRTHLM

8.03

-4.81

3.22
19 EWKFGREHLM

9.8

-6.33

3.47
20 EWKFQRPHFM

9.16

-5.67

3.49
21 EWKFHRTHLM

9.26

-5.72

3.54
22 EWKFHRPHFM

8.88

-5.23

3.65
23 EWKFQRPHLT

9.07

-5.29

3.78
24 EWKFHRPHLM

9.73

-5.84

3.89
25 EWKFGRPHFT

8.76

-4.86

3.9
26 EWKPGRTHLM

7.86

-3.93

3.93
27 EWKFGRPHFM

8.37

-4.14

4.23
28 EWKFGREHFM

8.6

-4.31

4.29
29 EWKFGRTHFM

8.29

-3.8

4.49
30 EWKFGRTHLM

9.9

-5.0

4.9

 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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