Predicted ligand sequences (modelled structure)


ADAN-name: SHO1_1QCF-13.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
 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 19.618 ΔGbinding 1.111
TOTAL
 20.729
Backbone Hb -1.275 Cis_bond 0.000
Sidechain Hb -1.275 Torsional clash 0.666
Van der Waals -4.254 Backbone clash 0.011
Electrostatics 0.463 Helix dipole 0.000
Solvation Polar 4.859 Water bridges -0.239
Solvation Hyd -5.497 Disulfide 0.000
VdW clashes 3.351 Electrost. Kon 0.566
Entropy sc 0.934 Part.cov.bonds 0.000
Entropy mc

2.810

 ΔGstability

55.768
       

Predicted ligand sequences for model [SHO1_1QCF-13.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).
 
  SHO1_1QCF-13.PDB  

(data)
# Predicted Sequences Value Calculate
1 RDEQFPSK 0.0
2 RDEQFFSK 0.04
3 RDEQFESK 0.05
4 RDPQFPSK 0.05
5 RDPQFFSK 0.09
6 RDPQFESK 0.11
7 RDEIFPSK 0.12
8 RDEIFFSK 0.16
9 RDPIFPSK 0.17
10 RDEIFESK 0.17
11 RDPIFFSK 0.21
12 RDPIFESK 0.23
13 RDEQFPSP 0.28
14 RDEQFFSP 0.32
15 RDEQFESP 0.34
16 RDPQFPSP 0.34
17 RDEQFPST 0.35
18 RDPQFFSP 0.37
19 RDPQFESP 0.39
20 RDEQFFST 0.39
21 RDEIFPSP 0.4
22 RDFQFPSK 0.4
23 RDEQFEST 0.41
24 RDPQFPST 0.41
25 RDEIFFSP 0.44
26 RDPQFFST 0.44
27 RDFQFFSK 0.44
28 RDFQFESK 0.45
29 RPEQFPSK 0.46
30 RDPQFEST 0.46
31 RDEIFESP 0.46
32 RDPIFPSP 0.46
33 REEQFPSK 0.46
34 RDEIFPST 0.47
35 RDPIFFSP 0.49
36 REEQFFSK 0.49
37 RDEEFPSK 0.49
38 RPEQFFSK 0.5
39 REPQFPSK 0.51
40 RDPIFESP 0.51
41 RDEIFFST 0.51
42 REEQFESK 0.51
43 RPPQFPSK 0.52
44 RPEQFESK 0.52
45 RDFIFPSK 0.52
46 RDEEFFSK 0.53
47 RDEIFEST 0.53
48 RDPIFPST 0.53
49 REPQFFSK 0.55
50 RDPEFPSK 0.55
51 RDEEFESK 0.55
52 RDPIFFST 0.56
53 RDFIFFSK 0.56
54 RPPQFFSK 0.56
55 REPQFESK 0.56
56 RPPQFESK 0.57
57 RDPIFEST 0.58
58 RDFIFESK 0.58
59 RPEIFPSK 0.58
60 RDPEFFSK 0.58
61 REEIFPSK 0.58
62 RDPEFESK 0.6
63 REEIFFSK 0.61
64 RPEIFFSK 0.62
65 REEIFESK 0.63
66 REPIFPSK 0.63
67 RPPIFPSK 0.64
68 RPEIFESK 0.64
69 REPIFFSK 0.67
70 RDFQFPSP 0.68
71 REPIFESK 0.68
72 RPPIFFSK 0.68
73 RPPIFESK 0.69
74 RDFQFFSP 0.72
75 RDFQFESP 0.74
76 REEQFPSP 0.74
77 RDFQFPST 0.75
78 RPEQFPSP 0.75
79 REEQFFSP 0.77
80 RDEEFPSP 0.77
81 RPEQFFSP 0.78
82 REPQFPSP 0.79
83 REEQFESP 0.79
84 RDFQFFST 0.79
85 RPPQFPSP 0.8
86 RPEQFESP 0.8
87 RDFIFPSP 0.8
88 RDFQFEST 0.81
89 RDEEFFSP 0.81
90 REEQFPST 0.81
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 RDPQFPSP

8.96

-8.41

0.55
2 RPEQFPSK

8.38

-7.24

1.14
3 RDEQFPSP

8.91

-7.74

1.17
4 RDEIFPSP

9.04

-7.79

1.25
5 RDEIFFSP

9.08

-7.68

1.4
6 RDPQFESP

9.08

-7.61

1.47
7 RDPQFPSK

9.12

-7.64

1.48
8 RDEQFESP

9.1

-7.55

1.55
9 RDPQFPST

8.98

-7.42

1.56
10 RDEQFPST

8.85

-7.02

1.83
11 RDEIFPSK

8.84

-6.97

1.87
12 RDEQFPSK

8.91

-7.01

1.9
13 RDPQFFSP

8.97

-7.06

1.91
14 RDEIFESK

9.26

-7.34

1.92
15 RDFQFPSK

8.82

-6.86

1.96
16 RDEIFFSK

9.49

-7.48

2.01
17 RDPQFEST

9.06

-6.98

2.08
18 RDPIFFSK

8.98

-6.88

2.1
19 RDPIFPSK

10.65

-8.51

2.14
20 RDFQFESK

8.89

-6.74

2.15
21 RDEQFESK

8.98

-6.79

2.19
22 RDPIFESK

9.37

-7.0

2.37
23 RDPQFFSK

8.58

-6.04

2.54
24 RDEQFEST

9.02

-6.47

2.55
25 RDPQFESK

9.0

-6.4

2.6
26 RDEQFFSK

9.39

-6.32

3.07
27 RDPQFFST

8.74

-5.63

3.11
28 RDEQFFSP

8.77

-5.59

3.18
29 RDEQFFST

8.98

-5.51

3.47
30 RDFQFFSK

9.23

-5.64

3.59

 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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