Predicted ligand sequences (modelled structure)


ADAN-name: SHO1_1QKX-7.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 G 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 14.489 ΔGbinding -3.628
TOTAL
 10.861
Backbone Hb -1.275 Cis_bond 0.000
Sidechain Hb -1.275 Torsional clash 0.426
Van der Waals -3.885 Backbone clash 0.015
Electrostatics 0.065 Helix dipole 0.000
Solvation Polar 4.129 Water bridges 0.000
Solvation Hyd -5.268 Disulfide 0.000
VdW clashes 1.045 Electrost. Kon 0.051
Entropy sc 0.723 Part.cov.bonds 0.000
Entropy mc

1.635

 ΔGstability

54.157
       

Predicted ligand sequences for model [SHO1_1QKX-7.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_1QKX-7.PDB  

(data)
# Predicted Sequences Value Calculate
1 MPRREPFR 0.0
2 MPRREPFW 0.04
3 MPRRPPFR 0.04
4 MPRRPPFW 0.07
5 MMRREPFR 0.09
6 WPRREPFR 0.1
7 MMRREPFW 0.13
8 MMRRPPFR 0.13
9 WPRRPPFR 0.14
10 WPRREPFW 0.14
11 MMRRPPFW 0.17
12 MPPREPFR 0.18
13 WPRRPPFW 0.18
14 MPKREPFR 0.18
15 MPRREIFR 0.2
16 WMRREPFR 0.2
17 MPPREPFW 0.21
18 MPPRPPFR 0.21
19 MPKREPFW 0.21
20 MPKRPPFR 0.22
21 WMRREPFW 0.23
22 MPRREIFW 0.24
23 MPRRPIFR 0.24
24 WMRRPPFR 0.24
25 MPPRPPFW 0.25
26 MPKRPPFW 0.25
27 MPRHEPFR 0.27
28 RPRREPFR 0.27
29 MMPREPFR 0.27
30 WMRRPPFW 0.27
31 MLRREPFR 0.27
32 MMKREPFR 0.27
33 WPPREPFR 0.28
34 WPKREPFR 0.28
35 MPRRPIFW 0.28
36 MMRREIFR 0.3
37 MLRREPFW 0.3
38 RPRRPPFR 0.31
39 MPRHEPFW 0.31
40 WPRREIFR 0.31
41 MLRRPPFR 0.31
42 RPRREPFW 0.31
43 MMKRPPFR 0.31
44 MMPRPPFR 0.31
45 MMPREPFW 0.31
46 MPRHPPFR 0.31
47 MMKREPFW 0.31
48 WPPREPFW 0.32
49 WPPRPPFR 0.32
50 WPKREPFW 0.32
51 WPKRPPFR 0.32
52 MMRREIFW 0.33
53 MMRRPIFR 0.33
54 RPRRPPFW 0.34
55 WPRREIFW 0.34
56 MLRRPPFW 0.34
57 MPRREYFR 0.34
58 MMPRPPFW 0.34
59 MPRHPPFW 0.34
60 WPPRPPFW 0.35
61 MMKRPPFW 0.35
62 WPRRPIFR 0.35
63 RMRREPFR 0.36
64 MMRHEPFR 0.36
65 WPKRPPFW 0.36
66 WLRREPFR 0.37
67 MMRRPIFW 0.37
68 MPRRQPFR 0.37
69 MPPREIFR 0.38
70 WPRHEPFR 0.38
71 MPRRPYFR 0.38
72 MPRREYFW 0.38
73 WMPREPFR 0.38
74 MPKREIFR 0.38
75 WMKREPFR 0.38
76 WPRRPIFW 0.38
77 RMRRPPFR 0.4
78 RMRREPFW 0.4
79 MMRHEPFW 0.4
80 MMRHPPFR 0.4
81 WMRREIFR 0.4
82 WMPRPPFR 0.41
83 WPRHPPFR 0.41
84 WLRREPFW 0.41
85 MPRRPYFW 0.41
86 WPRHEPFW 0.41
87 MPRRQPFW 0.41
88 WMKREPFW 0.41
89 WLRRPPFR 0.41
90 WMPREPFW 0.41
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 MPKRPPFR

9.78

-10.54

-0.76
2 MPPRPPFR

9.03

-9.32

-0.29
3 WPRRPPFR

9.58

-9.76

-0.18
4 MPPREPFR

8.8

-8.62

0.18
5 MPPRPPFW

9.45

-9.09

0.36
6 MPRREIFR

9.69

-9.28

0.41
7 MPRRPPFW

9.72

-9.3

0.42
8 MMRREPFR

9.6

-9.08

0.52
9 MMRRPPFR

9.47

-8.85

0.62
10 MMRRPPFW

9.67

-8.87

0.8
11 MPRRPPFR

10.16

-9.35

0.81
12 MPKRPPFW

9.03

-8.13

0.9
13 MPPREPFW

9.5

-8.52

0.98
14 MPRHEPFR

9.22

-8.17

1.05
15 MPRREPFR

9.9

-8.68

1.22
16 MPRRPIFR

9.48

-8.21

1.27
17 MPRREPFW

9.37

-7.91

1.46
18 WMRRPPFW

10.13

-8.61

1.52
19 RPRREPFR

9.54

-7.96

1.58
20 WPRRPPFW

9.86

-8.24

1.62
21 WMRRPPFR

9.64

-7.96

1.68
22 MMPREPFR

9.07

-7.33

1.74
23 MPKREPFR

9.78

-8.02

1.76
24 WMRREPFR

9.72

-7.9

1.82
25 WPRREPFR

9.75

-7.79

1.96
26 MMRREPFW

9.4

-7.29

2.11
27 WPRREPFW

10.25

-7.74

2.51
28 WMRREPFW

9.7

-6.8

2.9
29 MPKREPFW

10.23

-7.24

2.99
30 MPRREIFW

10.69

-7.33

3.36

 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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