Predicted ligand sequences (modelled structure)


ADAN-name: HSE1_1OEB-20.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
poly-Ala A
A
A
A
 A
G
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 3.353 ΔGbinding -0.317
TOTAL
 3.036
Backbone Hb -0.638 Cis_bond 0.000
Sidechain Hb -0.638 Torsional clash 0.362
Van der Waals -4.374 Backbone clash 0.084
Electrostatics 0.515 Helix dipole 0.000
Solvation Polar 4.310 Water bridges -0.039
Solvation Hyd -6.318 Disulfide 0.000
VdW clashes 1.817 Electrost. Kon 0.557
Entropy sc 0.762 Part.cov.bonds 0.000
Entropy mc

3.366

 ΔGstability

46.506
       

Predicted ligand sequences for model [HSE1_1OEB-20.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).
 
  HSE1_1OEB-20.PDB  

(data)
# Predicted Sequences Value Calculate
1 YPFRNRRRM 0.0
2 YPRRNRRRM 0.01
3 YPKRNRRRM 0.03
4 YPPRNRRRM 0.06
5 YPFRNRRRR 0.17
6 RPFRNRRRM 0.17
7 YPRRNRRRR 0.18
8 RPRRNRRRM 0.18
9 FPFRNRRRM 0.19
10 RPKRNRRRM 0.2
11 YPKRNRRRR 0.2
12 FPRRNRRRM 0.21
13 FPKRNRRRM 0.22
14 YPFRRRRRM 0.23
15 YPPRNRRRR 0.23
16 RPPRNRRRM 0.23
17 YPRRRRRRM 0.24
18 YPFRNRRRW 0.24
19 FPPRNRRRM 0.25
20 YPRRNRRRW 0.25
21 YPKRRRRRM 0.26
22 YPKRNRRRW 0.27
23 YPPRRRRRM 0.29
24 YPPRNRRRW 0.3
25 RPFRNRRRR 0.34
26 RPRRNRRRR 0.35
27 FPFRNRRRR 0.36
28 RPKRNRRRR 0.37
29 YPFRNRRRF 0.38
30 FPRRNRRRR 0.38
31 YPFRKRRRM 0.38
32 YPRRNRRRF 0.39
33 YPRRKRRRM 0.39
34 FPKRNRRRR 0.39
35 YPFRRRRRR 0.4
36 RPFRRRRRM 0.4
37 RPPRNRRRR 0.4
38 YPRRRRRRR 0.41
39 YPKRNRRRF 0.41
40 YPKRKRRRM 0.41
41 RPRRRRRRM 0.41
42 RPFRNRRRW 0.41
43 RPRRNRRRW 0.42
44 FPPRNRRRR 0.42
45 RPKRNRRRW 0.43
46 YPKRRRRRR 0.43
47 FPFRRRRRM 0.43
48 FPFRNRRRW 0.43
49 RPKRRRRRM 0.43
50 FPRRRRRRM 0.44
51 FPRRNRRRW 0.44
52 YPPRKRRRM 0.44
53 YPPRNRRRF 0.44
54 FPKRRRRRM 0.45
55 YPPRRRRRR 0.46
56 RPPRRRRRM 0.46
57 FPKRNRRRW 0.46
58 YPFRRRRRW 0.47
59 RPPRNRRRW 0.47
60 YPRRRRRRW 0.48
61 FPPRRRRRM 0.48
62 FPPRNRRRW 0.49
63 YPKRRRRRW 0.5
64 YPPRRRRRW 0.53
65 RPFRKRRRM 0.55
66 YPFRKRRRR 0.55
67 RPFRNRRRF 0.55
68 RPRRKRRRM 0.56
69 YPRRKRRRR 0.56
70 RPRRNRRRF 0.56
71 RPFRRRRRR 0.57
72 FPFRKRRRM 0.57
73 RPKRKRRRM 0.57
74 FPFRNRRRF 0.57
75 RPKRNRRRF 0.58
76 FPRRNRRRF 0.58
77 YPKRKRRRR 0.58
78 RPRRRRRRR 0.58
79 FPRRKRRRM 0.58
80 FPFRRRRRR 0.6
81 FPKRKRRRM 0.6
82 FPKRNRRRF 0.6
83 RPKRRRRRR 0.6
84 YPFRRRRRF 0.61
85 FPRRRRRRR 0.61
86 YPPRKRRRR 0.61
87 RPPRKRRRM 0.61
88 RPPRNRRRF 0.61
89 YPRRRRRRF 0.62
90 FPKRRRRRR 0.62
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 YPPRRRRRM

4.62

-14.02

-9.4
2 FPRRNRRRR

4.99

-14.26

-9.27
3 YPKRNRRRR

5.01

-14.07

-9.06
4 YPPRNRRRW

5.07

-13.95

-8.88
5 YPFRNRRRF

4.91

-13.49

-8.58
6 YPFRNRRRM

4.77

-13.35

-8.58
7 YPFRNRRRR

4.6

-12.82

-8.22
8 YPRRNRRRR

4.78

-12.91

-8.13
9 YPRRRRRRM

5.34

-13.4

-8.06
10 YPFRRRRRM

4.76

-12.82

-8.06
11 YPFRNRRRW

4.61

-12.58

-7.97
12 YPKRNRRRW

4.55

-12.5

-7.95
13 RPKRNRRRR

4.91

-12.81

-7.9
14 RPRRNRRRR

4.92

-12.55

-7.63
15 FPPRNRRRM

4.96

-12.55

-7.59
16 RPFRNRRRM

4.79

-12.33

-7.54
17 YPKRRRRRM

5.43

-12.74

-7.31
18 YPRRNRRRM

5.01

-12.23

-7.22
19 YPPRNRRRR

5.07

-12.28

-7.21
20 RPRRNRRRM

4.71

-11.71

-7.0
21 RPFRNRRRR

4.79

-11.74

-6.95
22 YPRRNRRRW

4.53

-11.47

-6.94
23 FPFRNRRRR

4.63

-11.45

-6.82
24 RPPRNRRRM

5.37

-12.07

-6.7
25 FPFRNRRRM

5.16

-11.75

-6.59
26 FPKRNRRRM

5.31

-11.85

-6.54
27 RPKRNRRRM

4.73

-11.17

-6.44
28 YPPRNRRRM

5.37

-11.42

-6.05
29 YPKRNRRRM

4.37

-10.23

-5.86
30 FPRRNRRRM

4.72

-10.36

-5.64

 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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