Predicted ligand sequences (modelled structure)


ADAN-name: SHO1_1QCF-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 7.687 ΔGbinding -1.791
TOTAL
 5.896
Backbone Hb -0.637 Cis_bond 0.000
Sidechain Hb -0.638 Torsional clash 0.416
Van der Waals -3.089 Backbone clash 0.000
Electrostatics -0.103 Helix dipole 0.000
Solvation Polar 3.473 Water bridges 0.000
Solvation Hyd -3.973 Disulfide 0.000
VdW clashes 0.461 Electrost. Kon -0.107
Entropy sc 0.554 Part.cov.bonds 0.000
Entropy mc

1.851

 ΔGstability

53.411
       

Predicted ligand sequences for model [SHO1_1QCF-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).
 
  SHO1_1QCF-23.PDB  

(data)
# Predicted Sequences Value Calculate
1 KKDRRYM 0.0
2 KKDRRWM 0.13
3 KPDRRYM 0.16
4 KEDRRYM 0.16
5 QKDRRYM 0.24
6 KKIRRYM 0.28
7 KKDRRYL 0.29
8 KKDRRRM 0.29
9 KPDRRWM 0.3
10 KEDRRWM 0.3
11 KKERRYM 0.35
12 QKDRRWM 0.37
13 KKDRRYR 0.4
14 QPDRRYM 0.4
15 QEDRRYM 0.4
16 KKDRKYM 0.41
17 KKIRRWM 0.41
18 KKDRRWL 0.42
19 KPIRRYM 0.45
20 KEIRRYM 0.45
21 KEDRRRM 0.45
22 KPDRRRM 0.45
23 KKDRPYM 0.46
24 KPDRRYL 0.46
25 KEDRRYL 0.46
26 KKERRWM 0.48
27 KPERRYM 0.52
28 QKDRRRM 0.52
29 QKIRRYM 0.52
30 KEERRYM 0.52
31 KKDRRWR 0.53
32 QPDRRWM 0.53
33 QKDRRYL 0.53
34 QEDRRWM 0.53
35 KKDRKWM 0.54
36 KPDRRYR 0.56
37 KEDRRYR 0.56
38 KKIRRRM 0.57
39 KKIRRYL 0.57
40 KPDRKYM 0.58
41 KPIRRWM 0.58
42 KEIRRWM 0.58
43 KEDRKYM 0.58
44 KKDRRRL 0.58
45 QKERRYM 0.59
46 KPDRRWL 0.59
47 KEDRRWL 0.59
48 KKDRPWM 0.59
49 KEDRPYM 0.62
50 KPDRPYM 0.62
51 QKDRRYR 0.63
52 KKERRRM 0.64
53 KPERRWM 0.65
54 QKDRKYM 0.65
55 KKERRYL 0.65
56 KEERRWM 0.65
57 QKIRRWM 0.65
58 QKDRRWL 0.66
59 KKIRRYR 0.68
60 QPIRRYM 0.68
61 KKDRRRR 0.68
62 QEIRRYM 0.68
63 KKIRKYM 0.69
64 QPDRRYL 0.69
65 KPDRRWR 0.69
66 QKDRPYM 0.69
67 QPDRRRM 0.69
68 QEDRRRM 0.69
69 KEDRRWR 0.69
70 QEDRRYL 0.69
71 KKDRKRM 0.7
72 KKDRKYL 0.7
73 KEDRKWM 0.71
74 KKIRRWL 0.71
75 KPDRKWM 0.71
76 QKERRWM 0.72
77 KEIRRRM 0.73
78 KPIRRRM 0.73
79 KEIRRYL 0.74
80 KPIRRYL 0.74
81 KKIRPYM 0.74
82 KEDRRRL 0.74
83 KKDRPRM 0.74
84 KPDRRRL 0.74
85 KKDRPYL 0.75
86 QPERRYM 0.75
87 KPDRPWM 0.75
88 KEDRPWM 0.75
89 QEERRYM 0.75
90 KKERRYR 0.75
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 KKIRRWM

5.9

-9.43

-3.53
2 KKDRKYM

5.14

-7.93

-2.79
3 KKDRRRM

5.53

-8.32

-2.79
4 KEIRRYM

4.45

-7.14

-2.69
5 KKERRYM

4.54

-7.01

-2.47
6 KPDRRWM

5.51

-7.84

-2.33
7 KKDRRYR

4.6

-6.39

-1.79
8 KPDRRRM

4.11

-5.58

-1.47
9 KPERRYM

4.12

-5.48

-1.36
10 KEDRRYM

4.01

-5.13

-1.12
11 KKDRRWL

5.16

-6.11

-0.95
12 KPDRRYL

4.79

-5.7

-0.91
13 KKDRPYM

3.69

-4.5

-0.81
14 KKDRRYL

5.14

-5.82

-0.68
15 KPIRRYM

4.2

-4.63

-0.43
16 KKERRWM

7.46

-6.2

1.26
17 KKDRRWM

7.31

-5.66

1.65
18 KKDRRYM

9.57

-7.56

2.01
19 KEDRRWM

7.94

-5.71

2.23
20 KPDRRYM

10.55

-8.05

2.5
21 QPDRRYM

9.23

-6.35

2.88
22 KKIRRYM

9.98

-6.87

3.11
23 QKDRRWM

9.24

-5.75

3.49
24 QKDRRYM

8.96

-4.98

3.98
25 KEDRRYL

9.45

-5.38

4.07
26 KEDRRRM

9.44

-5.0

4.44
27 KEERRYM

9.45

-4.81

4.64
28 QKDRRRM

9.5

-4.68

4.82
29 QKIRRYM

12.73

-7.89

4.84
30 QEDRRYM

9.44

-4.56

4.88

 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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