Predicted ligand sequences (modelled structure)


ADAN-name: BOI2_1YCS-23.PDB (view again the scoring matrix)

Starting poly-Ala ligand sequence and binding properties                 (Help)

position 1 2 3 4 5 6 7
poly-Ala
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 6.283 ΔGbinding -0.383
TOTAL
 5.900
Backbone Hb -0.638 Cis_bond 0.000
Sidechain Hb -0.637 Torsional clash 0.323
Van der Waals -2.797 Backbone clash 0.005
Electrostatics 0.108 Helix dipole 0.000
Solvation Polar 3.077 Water bridges -0.011
Solvation Hyd -4.216 Disulfide 0.000
VdW clashes 0.998 Electrost. Kon 0.182
Entropy sc 0.592 Part.cov.bonds 0.000
Entropy mc

2.635

 ΔGstability

61.264
       

Predicted ligand sequences for model [BOI2_1YCS-23.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-23.PDB  

(data)
# Predicted Sequences Value Calculate
1 DPLVPRR 0.0
2 APLVPRR 0.15
3 DRLVPRR 0.17
4 DELVPRR 0.25
5 DPLIPRR 0.26
6 DKLVPRR 0.26
7 DPLVRRR 0.28
8 ARLVPRR 0.32
9 AELVPRR 0.4
10 AKLVPRR 0.41
11 APLIPRR 0.41
12 DPLVPRY 0.42
13 DRLIPRR 0.43
14 APLVRRR 0.43
15 DRLVRRR 0.45
16 DPLVKRR 0.49
17 DPLVMRR 0.5
18 DELIPRR 0.51
19 DKLIPRR 0.52
20 DELVRRR 0.53
21 DKLVRRR 0.54
22 DPLIRRR 0.54
23 APLVPRY 0.57
24 ARLIPRR 0.58
25 DRLVPRY 0.6
26 ARLVRRR 0.6
27 APLVKRR 0.64
28 APLVMRR 0.65
29 AELIPRR 0.66
30 DRLVKRR 0.66
31 DRLVMRR 0.67
32 AKLIPRR 0.67
33 DKLVPRY 0.68
34 AELVRRR 0.68
35 DELVPRY 0.68
36 DPLIPRY 0.69
37 APLIRRR 0.69
38 AKLVRRR 0.69
39 DPLVRRY 0.71
40 DRLIRRR 0.71
41 ARLVPRY 0.74
42 DELVKRR 0.74
43 DKLVKRR 0.75
44 DPLIKRR 0.75
45 DELVMRR 0.75
46 DKLVMRR 0.76
47 DPLIMRR 0.76
48 DELIRRR 0.79
49 DKLIRRR 0.8
50 ARLVKRR 0.81
51 ARLVMRR 0.82
52 AELVPRY 0.82
53 APLIPRY 0.83
54 AKLVPRY 0.83
55 APLVRRY 0.85
56 ARLIRRR 0.86
57 DRLIPRY 0.86
58 DRLVRRY 0.88
59 AKLVKRR 0.89
60 AELVKRR 0.89
61 APLIKRR 0.9
62 AELVMRR 0.9
63 APLIMRR 0.91
64 AKLVMRR 0.91
65 DPLVKRY 0.91
66 DRLIKRR 0.92
67 DRLIMRR 0.93
68 DPLVMRY 0.93
69 DELIPRY 0.94
70 AELIRRR 0.94
71 AKLIRRR 0.95
72 DKLIPRY 0.95
73 DKLVRRY 0.96
74 DELVRRY 0.96
75 DPLIRRY 0.97
76 ARLIPRY 1.0
77 DELIKRR 1.0
78 DELIMRR 1.01
79 DKLIKRR 1.01
80 DKLIMRR 1.02
81 ARLVRRY 1.02
82 APLVKRY 1.06
83 APLVMRY 1.07
84 ARLIKRR 1.07
85 AELIPRY 1.08
86 ARLIMRR 1.08
87 AKLIPRY 1.09
88 DRLVKRY 1.09
89 DRLVMRY 1.1
90 AELVRRY 1.1
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 ARLVRRR

3.09

-7.13

-4.04
2 APLVPRR

3.32

-6.91

-3.59
3 APLVMRR

3.11

-5.98

-2.87
4 ARLVPRR

3.28

-5.75

-2.47
5 AKLVPRR

4.82

-7.02

-2.2
6 DPLVPRR

4.02

-6.08

-2.06
7 AELVPRR

4.71

-6.63

-1.92
8 DRLVKRR

3.32

-5.21

-1.89
9 APLIPRR

5.28

-7.16

-1.88
10 AELIPRR

5.6

-7.43

-1.83
11 APLVKRR

3.68

-5.46

-1.78
12 APLVPRY

2.7

-4.35

-1.65
13 DPLVRRR

4.41

-5.9

-1.49
14 APLVRRR

4.14

-5.53

-1.39
15 DKLVPRR

5.14

-6.48

-1.34
16 DELVRRR

4.91

-6.18

-1.27
17 DPLIRRR

4.37

-5.59

-1.22
18 DELIPRR

5.21

-6.4

-1.19
19 ARLIPRR

4.36

-5.55

-1.19
20 DRLVRRR

5.14

-6.18

-1.04
21 DPLVPRY

3.75

-4.71

-0.96
22 DRLVPRY

4.85

-5.72

-0.87
23 DKLIPRR

5.11

-5.95

-0.84
24 DPLVKRR

3.98

-4.57

-0.59
25 DELVPRR

5.16

-5.5

-0.34
26 DRLVPRR

6.23

-6.36

-0.13
27 DPLVMRR

6.41

-6.17

0.24
28 DPLIPRR

7.71

-6.6

1.11
29 DKLVRRR

7.28

-5.58

1.7
30 DRLIPRR

7.59

-5.47

2.12

 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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