Predicted ligand sequences (modelled structure)


ADAN-name: LSB3_2A08-23.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 1.715 ΔGbinding -1.586
TOTAL
 0.129
Backbone Hb -0.638 Cis_bond 0.000
Sidechain Hb -0.637 Torsional clash 0.222
Van der Waals -1.939 Backbone clash 0.000
Electrostatics -0.146 Helix dipole 0.000
Solvation Polar 2.214 Water bridges -0.003
Solvation Hyd -2.728 Disulfide 0.000
VdW clashes 0.244 Electrost. Kon -0.190
Entropy sc 0.509 Part.cov.bonds 0.000
Entropy mc

1.504

 ΔGstability

11.752
       

Predicted ligand sequences for model [LSB3_2A08-23.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).
 
  LSB3_2A08-23.PDB  

(data)
# Predicted Sequences Value Calculate
1 YPLIPMR 0.0
2 YPLIRMR 0.03
3 YPLIPRR 0.08
4 YPLIPHR 0.1
5 YRLIPMR 0.11
6 YPLIRRR 0.12
7 YPLIRHR 0.13
8 YRLIRMR 0.14
9 YRLIPRR 0.19
10 YPLIKMR 0.2
11 YRLIPHR 0.21
12 YRLIRRR 0.22
13 YPLIPFR 0.22
14 YPLIEMR 0.23
15 YRLIRHR 0.24
16 YPLIRFR 0.25
17 YPLIKRR 0.29
18 YPLIKHR 0.31
19 YRLIKMR 0.31
20 YRLIPFR 0.32
21 YPLIERR 0.32
22 YELIPMR 0.33
23 YRLIEMR 0.34
24 YPLIEHR 0.34
25 YKLIPMR 0.35
26 YRLIRFR 0.35
27 YELIRMR 0.36
28 YKLIRMR 0.39
29 YRLIKRR 0.4
30 YPLIPMP 0.41
31 YRLIKHR 0.41
32 YPLIKFR 0.42
33 YELIPRR 0.42
34 YRLIERR 0.43
35 YELIPHR 0.43
36 YPLIRMP 0.44
37 YKLIPRR 0.44
38 YRLIEHR 0.44
39 YPLIEFR 0.45
40 YELIRRR 0.45
41 YKLIPHR 0.46
42 YKLIRRR 0.47
43 YPLIPML 0.47
44 YELIRHR 0.47
45 YPLIPRP 0.49
46 YKLIRHR 0.49
47 YPLIRML 0.51
48 YPLIPHP 0.51
49 YRLIPMP 0.52
50 YPLIRRP 0.53
51 YRLIKFR 0.53
52 YELIKMR 0.54
53 YPLIRHP 0.54
54 YELIPFR 0.55
55 YRLIRMP 0.55
56 YRLIEFR 0.56
57 YKLIKMR 0.56
58 YPLIPRL 0.56
59 YKLIPFR 0.57
60 YELIEMR 0.57
61 YELIRFR 0.58
62 YRLIPML 0.58
63 YPLIPHL 0.58
64 YPLIRRL 0.59
65 YKLIEMR 0.59
66 YKLIRFR 0.6
67 YRLIPRP 0.6
68 YRLIRML 0.61
69 YPLIKMP 0.61
70 YPLIRHL 0.61
71 YRLIPHP 0.62
72 YELIKRR 0.62
73 YRLIRRP 0.63
74 YPLIPFP 0.63
75 YKLIKRR 0.64
76 YELIKHR 0.64
77 YRLIRHP 0.65
78 YPLIEMP 0.65
79 YELIERR 0.65
80 YKLIKHR 0.66
81 YPLIRFP 0.66
82 YRLIPRL 0.67
83 YELIEHR 0.67
84 YKLIERR 0.67
85 YRLIPHL 0.68
86 YPLIKML 0.68
87 YKLIEHR 0.69
88 YPLIPFL 0.69
89 YRLIRRL 0.7
90 YPLIKRP 0.7
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 YRLIKMR

2.35

-9.31

-6.96
2 YPLIKMR

2.27

-9.06

-6.79
3 YPLIPMP

1.83

-8.47

-6.64
4 YPLIPMR

1.86

-7.94

-6.08
5 YRLIRHR

2.03

-8.08

-6.05
6 YKLIRMR

2.25

-8.23

-5.98
7 YRLIPHR

1.94

-7.82

-5.88
8 YRLIRMR

2.27

-8.07

-5.8
9 YELIRMR

2.42

-8.16

-5.74
10 YRLIEMR

1.84

-7.56

-5.72
11 YPLIEMR

1.83

-7.53

-5.7
12 YRLIKRR

1.97

-7.59

-5.62
13 YKLIPMR

2.25

-7.86

-5.61
14 YRLIRFR

2.44

-8.0

-5.56
15 YRLIRRR

2.61

-8.11

-5.5
16 YPLIRFR

2.9

-8.38

-5.48
17 YPLIRMR

2.5

-7.98

-5.48
18 YRLIPFR

2.26

-7.72

-5.46
19 YPLIEHR

2.32

-7.67

-5.35
20 YPLIRHR

2.01

-7.35

-5.34
21 YELIPMR

2.28

-7.59

-5.31
22 YPLIPHR

2.12

-7.4

-5.28
23 YPLIPFR

1.83

-7.04

-5.21
24 YPLIERR

1.87

-6.93

-5.06
25 YPLIKRR

2.39

-7.44

-5.05
26 YRLIPMR

2.6

-7.51

-4.91
27 YPLIKHR

2.39

-7.28

-4.89
28 YPLIRRR

2.49

-7.38

-4.89
29 YRLIPRR

2.39

-7.14

-4.75
30 YPLIPRR

2.82

-7.2

-4.38

 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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