Predicted ligand sequences (modelled structure)


ADAN-name: SHO1_1QKX-29.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 10
poly-Ala
A
 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 12.884 ΔGbinding 5.025
TOTAL
 17.909
Backbone Hb -1.275 Cis_bond 0.000
Sidechain Hb -1.275 Torsional clash 0.533
Van der Waals -4.953 Backbone clash 0.000
Electrostatics 0.123 Helix dipole 0.000
Solvation Polar 4.993 Water bridges 0.000
Solvation Hyd -6.694 Disulfide 0.000
VdW clashes 10.378 Electrost. Kon 0.098
Entropy sc 0.770 Part.cov.bonds 0.000
Entropy mc

2.327

 ΔGstability

62.889
       

Predicted ligand sequences for model [SHO1_1QKX-29.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-29.PDB  

(data)
# Predicted Sequences Value Calculate
1 HMPERIERRR 0.0
2 KMPERIERRR 0.01
3 HMPPRIERRR 0.04
4 KMPPRIERRR 0.06
5 RMPERIERRR 0.06
6 HMPERIERRH 0.07
7 KMPERIERRH 0.08
8 RMPPRIERRR 0.1
9 HMPPRIERRH 0.11
10 HMPERMERRR 0.11
11 KMPERMERRR 0.12
12 KMPPRIERRH 0.12
13 RMPERIERRH 0.13
14 HMPPRMERRR 0.15
15 RMPERMERRR 0.17
16 RMPPRIERRH 0.17
17 KMPPRMERRR 0.17
18 HMPERMERRH 0.18
19 KMPERMERRH 0.19
20 HMPERIPRRR 0.21
21 RMPPRMERRR 0.21
22 HMPPRMERRH 0.22
23 KMPPRMERRH 0.23
24 HMPERIERRK 0.23
25 KMPERIPRRR 0.23
26 RMPERMERRH 0.24
27 KMPERIERRK 0.24
28 HIPERIERRR 0.24
29 HMPPRIPRRR 0.26
30 KIPERIERRR 0.26
31 KMPPRIPRRR 0.27
32 HMPPRIERRK 0.27
33 HMPERIPRRH 0.28
34 HIPPRIERRR 0.28
35 RMPERIPRRR 0.28
36 KMPPRIERRK 0.28
37 RMPPRMERRH 0.28
38 HMPWRIERRR 0.29
39 KMPERIPRRH 0.29
40 RMPERIERRK 0.29
41 KMPWRIERRR 0.3
42 RIPERIERRR 0.3
43 KIPPRIERRR 0.3
44 HIPERIERRH 0.31
45 HMPPRIPRRH 0.32
46 HMPERMPRRR 0.32
47 KIPERIERRH 0.32
48 RMPPRIPRRR 0.32
49 RMPPRIERRK 0.33
50 RMPERIPRRH 0.34
51 KMPERMPRRR 0.34
52 KMPPRIPRRH 0.34
53 HMPERMERRK 0.34
54 RIPPRIERRR 0.34
55 KMPERMERRK 0.35
56 HIPPRIERRH 0.35
57 HMPWRIERRH 0.35
58 HMPERFERRR 0.35
59 HIPERMERRR 0.35
60 RMPWRIERRR 0.35
61 HMPPRMPRRR 0.36
62 KIPPRIERRH 0.36
63 KMPERFERRR 0.36
64 HKPERIERRR 0.37
65 KMPWRIERRH 0.37
66 RIPERIERRH 0.37
67 KIPERMERRR 0.37
68 RMPPRIPRRH 0.38
69 KKPERIERRR 0.38
70 KMPPRMPRRR 0.38
71 HMPPRMERRK 0.38
72 HMPERMPRRH 0.39
73 KMPPRMERRK 0.39
74 RMPERMPRRR 0.39
75 HIPPRMERRR 0.39
76 HMPPRFERRR 0.39
77 RMPERMERRK 0.4
78 HMPWRMERRR 0.4
79 KMPERMPRRH 0.4
80 KMPPRFERRR 0.4
81 HKPPRIERRR 0.41
82 RMPERFERRR 0.41
83 HMPERFERRH 0.41
84 KIPPRMERRR 0.41
85 RIPERMERRR 0.41
86 RMPWRIERRH 0.41
87 RIPPRIERRH 0.41
88 KMPWRMERRR 0.41
89 HIPERMERRH 0.42
90 KKPPRIERRR 0.43
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 KMPPRMERRR

10.49

-13.58

-3.09
2 HMPERMERRR

9.65

-10.81

-1.16
3 KMPERMERRH

9.69

-10.0

-0.31
4 KMPPRMERRH

9.77

-9.98

-0.21
5 HMPERIERRK

10.92

-11.1

-0.18
6 RMPPRMERRR

9.43

-9.6

-0.17
7 HMPERMERRH

10.59

-10.65

-0.06
8 RMPERMERRR

9.07

-9.12

-0.05
9 RMPERIERRH

8.91

-8.93

-0.02
10 RMPPRIERRR

10.42

-10.44

-0.02
11 KIPERIERRR

10.66

-10.6

0.06
12 KMPERIPRRR

10.56

-10.43

0.13
13 HMPPRIPRRR

11.32

-10.79

0.53
14 HMPPRIERRR

11.69

-10.99

0.7
15 HMPERIERRR

9.82

-9.12

0.7
16 KMPPRIERRR

12.75

-11.93

0.82
17 KMPERMERRR

11.12

-10.29

0.83
18 RMPERMERRH

10.07

-9.14

0.93
19 HMPPRMERRH

9.71

-8.69

1.02
20 KMPERIERRH

10.35

-9.19

1.16
21 KMPPRIERRH

11.13

-9.72

1.41
22 RMPERIERRR

12.01

-10.57

1.44
23 KMPERIERRK

10.58

-8.98

1.6
24 HMPERIPRRR

10.94

-9.23

1.71
25 HMPERIERRH

10.87

-9.05

1.82
26 HMPPRIERRH

10.77

-8.92

1.85
27 RMPPRIERRH

10.82

-8.74

2.08
28 HMPPRMERRR

11.81

-9.43

2.38
29 HIPERIERRR

11.63

-8.73

2.9
30 KMPERIERRR

12.53

-9.6

2.93

 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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