Predicted ligand sequences (modelled structure)


ADAN-name: BOI2_1YCS-7.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
 G 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    

(Help)

Intraclash 4.786 ΔGbinding -2.384
TOTAL
 2.402
Backbone Hb -0.637 Cis_bond 0.000
Sidechain Hb -0.637 Torsional clash 0.254
Van der Waals -3.897 Backbone clash 0.166
Electrostatics 0.059 Helix dipole 0.000
Solvation Polar 4.262 Water bridges -0.016
Solvation Hyd -5.842 Disulfide 0.000
VdW clashes 0.782 Electrost. Kon 0.077
Entropy sc 0.992 Part.cov.bonds 0.000
Entropy mc

2.219

 ΔGstability

57.615
       

Predicted ligand sequences for model [BOI2_1YCS-7.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).
 
  BOI2_1YCS-7.PDB  

(data)
# Predicted Sequences Value Calculate
1 MKDEPYMH 0.0
2 MKPEPYMH 0.01
3 MKDEPYMK 0.03
4 MKDWPYMH 0.03
5 MKPWPYMH 0.04
6 MKPEPYMK 0.04
7 MKDWPYMK 0.06
8 MKPWPYMK 0.07
9 MKDFPYMH 0.14
10 MKDEPPMH 0.14
11 MKPFPYMH 0.14
12 MKPEPPMH 0.15
13 MKDFPYMK 0.17
14 MKDEPPMK 0.17
15 MKDWPPMH 0.17
16 MKPFPYMK 0.17
17 MKPWPPMH 0.18
18 MKPEPPMK 0.18
19 MKDEPYMR 0.2
20 MKDWPPMK 0.2
21 MKPWPPMK 0.21
22 MKPEPYMR 0.21
23 MKDWPYMR 0.24
24 MKPWPYMR 0.25
25 MKDFPPMH 0.27
26 MKPFPPMH 0.28
27 MKDFPPMK 0.3
28 MKPFPPMK 0.31
29 MKHEPYMH 0.31
30 MKDFPYMR 0.34
31 MKDEPPMR 0.34
32 MKHEPYMK 0.34
33 MLDEPYMH 0.35
34 MKHWPYMH 0.35
35 MKPEPPMR 0.35
36 MKPFPYMR 0.35
37 MLPEPYMH 0.36
38 MLDEPYMK 0.38
39 MKHWPYMK 0.38
40 MLDWPYMH 0.38
41 MRDEPYMH 0.38
42 MKDWPPMR 0.38
43 MKPWPPMR 0.39
44 MRPEPYMH 0.39
45 MLPWPYMH 0.39
46 MLPEPYMK 0.39
47 MKDEIYMH 0.4
48 MKPEIYMH 0.41
49 MLDWPYMK 0.41
50 MRDEPYMK 0.41
51 MRDWPYMH 0.42
52 MRPEPYMK 0.42
53 MLPWPYMK 0.42
54 MRPWPYMH 0.43
55 MKDEIYMK 0.43
56 MKDWIYMH 0.44
57 MKPEIYMK 0.44
58 MKDEKYMH 0.45
59 MKPEKYMH 0.45
60 MRDWPYMK 0.45
61 MKHEPPMH 0.45
62 MKHFPYMH 0.45
63 MKPWIYMH 0.45
64 MRPWPYMK 0.46
65 MKDWIYMK 0.47
66 MKDEKYMK 0.47
67 MKHFPYMK 0.48
68 MKPEKYMK 0.48
69 MKDEPRMH 0.48
70 MLDFPYMH 0.48
71 MKHEPPMK 0.48
72 MKDFPPMR 0.48
73 MKDWKYMH 0.48
74 MKPWIYMK 0.48
75 MLDEPPMH 0.49
76 MKPFPPMR 0.49
77 MKPEPRMH 0.49
78 MKHWPPMH 0.49
79 MLPFPYMH 0.49
80 MKPWKYMH 0.49
81 MLPEPPMH 0.5
82 MKDWKYMK 0.51
83 MKDWPRMH 0.52
84 MLDEPPMK 0.52
85 MKPWKYMK 0.52
86 MRDFPYMH 0.52
87 MKDEPRMK 0.52
88 MKPEPRMK 0.52
89 MLDWPPMH 0.52
90 MLDFPYMK 0.52
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 MKPEPPMK

3.75

-9.66

-5.91
2 MKPEPYMH

4.13

-9.96

-5.83
3 MKPEPYMR

4.13

-9.45

-5.32
4 MKDFPPMH

3.93

-9.16

-5.23
5 MKPWPPMH

4.24

-9.41

-5.17
6 MKHEPYMH

4.44

-9.51

-5.07
7 MKDWPPMH

4.25

-8.9

-4.65
8 MKPEPPMH

4.07

-8.61

-4.54
9 MKDEPPMH

4.22

-8.75

-4.53
10 MKPEPYMK

4.68

-9.2

-4.52
11 MKDWPPMK

4.31

-8.78

-4.47
12 MKDEPPMK

4.72

-9.13

-4.41
13 MKDFPPMK

4.5

-8.65

-4.15
14 MKPWPPMK

4.33

-8.47

-4.14
15 MKDEPYMH

4.52

-8.66

-4.14
16 MKPWPYMR

4.77

-8.81

-4.04
17 MKPFPYMH

5.0

-8.8

-3.8
18 MKDFPYMH

4.49

-8.29

-3.8
19 MKPFPPMK

4.65

-8.44

-3.79
20 MKDEPYMR

4.59

-8.33

-3.74
21 MKPFPYMK

4.79

-8.5

-3.71
22 MKPWPYMH

4.34

-8.04

-3.7
23 MKDFPYMR

4.35

-8.02

-3.67
24 MKDWPYMH

4.65

-8.11

-3.46
25 MKDWPYMK

4.5

-7.82

-3.32
26 MKPFPPMH

5.07

-8.39

-3.32
27 MKDEPYMK

4.79

-7.71

-2.92
28 MKDFPYMK

4.9

-7.75

-2.85
29 MKDWPYMR

5.11

-7.49

-2.38
30 MKPWPYMK

4.77

-6.94

-2.17

 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.

  Comments or questions on the site? Send a mail to adandatabase@umh.es                                                             DISCLAIMER