Predicted ligand sequences (modelled structure)


ADAN-name: YSC84_2A08-15.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 0.661 ΔGbinding -1.884
TOTAL
 -1.223
Backbone Hb -1.275 Cis_bond 0.000
Sidechain Hb -1.275 Torsional clash 0.261
Van der Waals -3.384 Backbone clash 0.236
Electrostatics 0.259 Helix dipole 0.000
Solvation Polar 3.620 Water bridges -0.041
Solvation Hyd -4.831 Disulfide 0.000
VdW clashes 0.111 Electrost. Kon 0.322
Entropy sc 0.692 Part.cov.bonds 0.000
Entropy mc

3.656

 ΔGstability

12.283
       

Predicted ligand sequences for model [YSC84_2A08-15.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_2A08-15.PDB  

(data)
# Predicted Sequences Value Calculate
1 RERWIFRRR 0.0
2 RERWIFKRR 0.09
3 REFWIFRRR 0.11
4 REWWIFRRR 0.11
5 RERWIFMRR 0.11
6 RERWRFRRR 0.19
7 REFWIFKRR 0.2
8 REWWIFKRR 0.2
9 REFWIFMRR 0.22
10 REWWIFMRR 0.22
11 RERIIFRRR 0.24
12 RERWRFKRR 0.28
13 RERWKFRRR 0.28
14 REWWRFRRR 0.3
15 RERWRFMRR 0.3
16 REFWRFRRR 0.3
17 RERIIFKRR 0.32
18 RFRWIFRRR 0.34
19 REFIIFRRR 0.34
20 REWIIFRRR 0.35
21 RERIIFMRR 0.35
22 RERWKFKRR 0.37
23 RPRWIFRRR 0.38
24 REFWRFKRR 0.39
25 REFWKFRRR 0.39
26 RERWKFMRR 0.39
27 REWWRFKRR 0.39
28 REWWKFRRR 0.39
29 REWWRFMRR 0.41
30 REFWRFMRR 0.41
31 MERWIFRRR 0.42
32 RERIRFRRR 0.43
33 REFIIFKRR 0.43
34 RFRWIFKRR 0.43
35 REWIIFKRR 0.44
36 RERWIYRRR 0.44
37 REFIIFMRR 0.45
38 RFFWIFRRR 0.45
39 RFWWIFRRR 0.45
40 RFRWIFMRR 0.45
41 REWIIFMRR 0.46
42 RERMIFRRR 0.47
43 RPRWIFKRR 0.47
44 REWWKFKRR 0.48
45 REFWKFKRR 0.48
46 RPWWIFRRR 0.49
47 RPRWIFMRR 0.49
48 RPFWIFRRR 0.49
49 REWWKFMRR 0.5
50 REFWKFMRR 0.5
51 MERWIFKRR 0.51
52 RERIRFKRR 0.52
53 RERIKFRRR 0.52
54 RERWIYKRR 0.52
55 MEWWIFRRR 0.53
56 MEFWIFRRR 0.53
57 REFIRFRRR 0.53
58 RFFWIFKRR 0.53
59 RFRWRFRRR 0.53
60 MERWIFMRR 0.53
61 REFWIYRRR 0.54
62 REWIRFRRR 0.54
63 RFWWIFKRR 0.54
64 RERIRFMRR 0.54
65 RFFWIFMRR 0.55
66 REWWIYRRR 0.55
67 RERWIYMRR 0.55
68 RFWWIFMRR 0.56
69 RERMIFKRR 0.56
70 RPRWRFRRR 0.57
71 RFRIIFRRR 0.57
72 REFMIFRRR 0.58
73 RERMIFMRR 0.58
74 RPFWIFKRR 0.58
75 RPWWIFKRR 0.58
76 REWMIFRRR 0.59
77 RPFWIFMRR 0.6
78 RPWWIFMRR 0.6
79 MERWRFRRR 0.61
80 RERIKFKRR 0.61
81 RFRWRFKRR 0.62
82 RFRWKFRRR 0.62
83 REFIRFKRR 0.62
84 MEWWIFKRR 0.62
85 MEFWIFKRR 0.62
86 RPRIIFRRR 0.62
87 REWIRFKRR 0.63
88 REFWIYKRR 0.63
89 REWIKFRRR 0.63
90 REFIKFRRR 0.63
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 RERIIFKRR

1.39

-10.78

-9.39
2 RERWIFRRR

1.54

-10.19

-8.65
3 RERIIFMRR

1.49

-9.96

-8.47
4 RPRWIFRRR

1.37

-9.35

-7.98
5 RFRWIFRRR

1.54

-9.38

-7.84
6 REFIIFRRR

1.72

-9.54

-7.82
7 RERWRFKRR

1.61

-9.3

-7.69
8 RERIIFRRR

2.73

-10.1

-7.37
9 RERWKFMRR

1.6

-8.92

-7.32
10 RERWKFRRR

1.32

-8.61

-7.29
11 RERWIFKRR

1.5

-8.73

-7.23
12 REFWRFRRR

1.5

-8.66

-7.16
13 RERWKFKRR

1.46

-8.44

-6.98
14 REWWRFRRR

1.56

-8.37

-6.81
15 REFWIFRRR

2.44

-9.24

-6.8
16 REWWIFMRR

2.56

-9.35

-6.79
17 REFWKFRRR

1.53

-8.28

-6.75
18 REFWRFMRR

1.57

-8.18

-6.61
19 REFWRFKRR

1.84

-8.26

-6.42
20 REWWRFKRR

1.64

-8.05

-6.41
21 RERWRFRRR

2.05

-8.42

-6.37
22 RERWIFMRR

1.38

-7.7

-6.32
23 REWWKFRRR

1.78

-8.03

-6.25
24 REWWIFKRR

2.56

-8.61

-6.05
25 RERWRFMRR

1.81

-7.59

-5.78
26 REWWRFMRR

1.57

-7.32

-5.75
27 REFWIFKRR

1.9

-7.21

-5.31
28 REWWIFRRR

2.15

-7.41

-5.26
29 REWIIFRRR

2.52

-7.31

-4.79
30 REFWIFMRR

2.07

-5.99

-3.92

 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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