Predicted ligand sequences (modelled structure)


ADAN-name: YSC84_1OOT-26.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
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 0.664 ΔGbinding -1.364
TOTAL
 -0.700
Backbone Hb -0.637 Cis_bond 0.000
Sidechain Hb -0.638 Torsional clash 0.411
Van der Waals -3.622 Backbone clash 0.057
Electrostatics 0.289 Helix dipole 0.000
Solvation Polar 4.038 Water bridges -0.011
Solvation Hyd -4.658 Disulfide 0.000
VdW clashes 0.022 Electrost. Kon 0.344
Entropy sc 0.602 Part.cov.bonds 0.000
Entropy mc

2.495

 ΔGstability

18.546
       

Predicted ligand sequences for model [YSC84_1OOT-26.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).
 
  YSC84_1OOT-26.PDB  

(data)
# Predicted Sequences Value Calculate
1 DDRHRRRPY 0.0
2 DDRHKRRPY 0.04
3 DDRPRRRPY 0.1
4 DDRHRRRRY 0.1
5 DDRHRRFPY 0.11
6 DDRHRRRPR 0.12
7 DDRHHRRPY 0.13
8 DDRPKRRPY 0.14
9 DDRHRRPPY 0.14
10 DDRHKRRRY 0.14
11 DDRHKRFPY 0.15
12 DRRHRRRPY 0.15
13 DDRHKRRPR 0.16
14 DDRHKRPPY 0.18
15 DRRHKRRPY 0.19
16 DDRPRRRRY 0.2
17 DDRPRRFPY 0.21
18 DDRHRRFRY 0.22
19 DDRPRRRPR 0.22
20 DDRHRRRRR 0.22
21 DDRHHRRRY 0.23
22 DDRPHRRPY 0.23
23 DDRHRRFPR 0.23
24 DDRHRRPRY 0.24
25 DDRPRRPPY 0.24
26 DDRPKRRRY 0.24
27 DDRHHRFPY 0.24
28 DRRHRRRRY 0.25
29 DDRHRRPPR 0.25
30 DDRHHRRPR 0.25
31 DRRPRRRPY 0.25
32 DDRPKRFPY 0.25
33 DDRPKRRPR 0.26
34 DRRHRRFPY 0.26
35 DRRHRRRPR 0.26
36 DDRHKRRRR 0.26
37 DDRHKRFRY 0.26
38 DDRHHRPPY 0.27
39 DDRHKRFPR 0.27
40 DRRHHRRPY 0.28
41 DDRHKRPRY 0.28
42 DRRHRRPPY 0.28
43 DDRPKRPPY 0.28
44 DRRHKRRRY 0.29
45 DDRHRRRHY 0.29
46 DDRHKRPPR 0.29
47 DRRPKRRPY 0.29
48 DRRHKRFPY 0.3
49 DRRHKRRPR 0.3
50 DERHRRRPY 0.31
51 DRRHKRPPY 0.32
52 DDRPRRRRR 0.32
53 DDRPRRFRY 0.32
54 DDRHRRFRR 0.33
55 DDRPRRFPR 0.33
56 DDRHKRRHY 0.33
57 DDRPRRPRY 0.34
58 DDRPHRRRY 0.34
59 DRRPRRRRY 0.35
60 DDRHRRPRR 0.35
61 DDRHHRRRR 0.35
62 DDRPRRPPR 0.35
63 DDRHHRFRY 0.35
64 DDRPHRRPR 0.35
65 DDRPHRFPY 0.35
66 DERHKRRPY 0.35
67 DDRPKRFRY 0.36
68 DDRPKRRRR 0.36
69 DRRPRRRPR 0.36
70 DRRPRRFPY 0.36
71 DDRHHRFPR 0.36
72 DRRHRRFRY 0.36
73 DRRHRRRRR 0.37
74 DDRPHRPPY 0.37
75 DDRHHRPRY 0.37
76 DDRPKRFPR 0.37
77 DDRHKRFRR 0.37
78 DDRPKRPRY 0.38
79 DRRPHRRPY 0.38
80 DRRPRRPPY 0.38
81 DDRHHRPPR 0.38
82 DRRHRRFPR 0.38
83 DRRHHRRRY 0.38
84 DRRHRRPRY 0.39
85 DRRPKRRRY 0.39
86 DDRPKRPPR 0.39
87 DDRPRRRHY 0.39
88 DRRHHRFPY 0.39
89 DRRHHRRPR 0.4
90 EDRHRRRPY 0.4
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 DDRHRRPRY

1.66

-10.1

-8.44
2 DDRPRRRRY

2.43

-10.75

-8.32
3 DDRPKRRRY

1.9

-10.09

-8.19
4 DDRPRRPPY

0.79

-8.84

-8.05
5 DDRHKRPPY

1.05

-8.97

-7.92
6 DDRPKRRPY

1.45

-8.48

-7.03
7 DDRHRRRRR

2.79

-9.62

-6.83
8 DDRHRRPPY

1.33

-8.13

-6.8
9 DDRHRRFRY

2.02

-8.82

-6.8
10 DDRHKRFPY

1.82

-8.59

-6.77
11 DDRHRRPPR

1.25

-7.69

-6.44
12 DDRHRRFPY

2.37

-8.8

-6.43
13 DDRPRRFPY

1.62

-8.04

-6.42
14 DDRHKRRPY

1.58

-7.92

-6.34
15 DDRHKRRRY

2.44

-8.72

-6.28
16 DDRHHRFPY

2.24

-8.31

-6.07
17 DDRPHRRPY

1.75

-7.72

-5.97
18 DDRHRRFPR

2.5

-8.46

-5.96
19 DDRHRRRRY

2.51

-8.39

-5.88
20 DRRHRRRRY

2.67

-8.54

-5.87
21 DDRHHRRRY

1.99

-7.81

-5.82
22 DDRPRRRPR

2.3

-8.1

-5.8
23 DDRPRRRPY

2.06

-7.76

-5.7
24 DRRHRRRPY

2.4

-7.83

-5.43
25 DDRHHRRPR

2.43

-7.8

-5.37
26 DDRHKRRPR

2.09

-7.45

-5.36
27 DDRHHRRPY

2.07

-7.26

-5.19
28 DDRHRRRPY

2.16

-7.29

-5.13
29 DRRHKRRPY

2.11

-7.17

-5.06
30 DDRHRRRPR

2.83

-7.05

-4.22

 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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