Predicted ligand sequences (modelled structure)


ADAN-name: HSE1_1SEM-12.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 1.976 ΔGbinding -2.173
TOTAL
 -0.197
Backbone Hb -1.525 Cis_bond 0.000
Sidechain Hb -1.525 Torsional clash 0.457
Van der Waals -2.462 Backbone clash 0.017
Electrostatics 0.057 Helix dipole 0.000
Solvation Polar 4.052 Water bridges 0.011
Solvation Hyd -3.121 Disulfide 0.000
VdW clashes 0.019 Electrost. Kon 0.107
Entropy sc 0.316 Part.cov.bonds 0.000
Entropy mc

1.441

 ΔGstability

26.137
       

Predicted ligand sequences for model [HSE1_1SEM-12.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_1SEM-12.PDB  

(data)
# Predicted Sequences Value Calculate
1 YRVKRRWR 0.0
2 HRVKRRWR 0.04
3 RRVKRRWR 0.04
4 YRVKPRWR 0.07
5 YRVKHRWR 0.09
6 HRVKPRWR 0.1
7 RRVKPRWR 0.11
8 HRVKHRWR 0.12
9 RRVKHRWR 0.13
10 YRMKRRWR 0.2
11 RRMKRRWR 0.24
12 HRMKRRWR 0.24
13 YRMKPRWR 0.27
14 YRMKHRWR 0.29
15 HRMKPRWR 0.3
16 RRMKPRWR 0.31
17 YRVKRRWK 0.31
18 YRVSRRWR 0.32
19 HRMKHRWR 0.33
20 RRMKHRWR 0.33
21 HRVKRRWK 0.34
22 HRVSRRWR 0.35
23 RRVKRRWK 0.35
24 RRVSRRWR 0.36
25 YRVKPRWK 0.37
26 YRVSPRWR 0.39
27 YRVKHRWK 0.4
28 YRVSHRWR 0.41
29 HRVKPRWK 0.41
30 RRVKPRWK 0.42
31 HRVSPRWR 0.42
32 YRVKRRWF 0.43
33 HRVKHRWK 0.43
34 RRVSPRWR 0.43
35 RRVKHRWK 0.44
36 HRVSHRWR 0.44
37 YRVRRRWR 0.45
38 RRVSHRWR 0.45
39 HRVKRRWF 0.46
40 RRVKRRWF 0.47
41 HRVRRRWR 0.48
42 RRVRRRWR 0.49
43 YRVKPRWF 0.5
44 YRVRPRWR 0.51
45 YRMKRRWK 0.51
46 YRMSRRWR 0.52
47 YRVKHRWF 0.52
48 HRVKPRWF 0.53
49 RRVKPRWF 0.54
50 YRVRHRWR 0.54
51 HRMKRRWK 0.54
52 RRMKRRWK 0.55
53 HRVRPRWR 0.55
54 HRVKHRWF 0.55
55 RRVKHRWF 0.56
56 RRMSRRWR 0.56
57 RRVRPRWR 0.56
58 HRMSRRWR 0.56
59 HRVRHRWR 0.57
60 YRMKPRWK 0.57
61 RRVRHRWR 0.58
62 YRMSPRWR 0.59
63 YRMKHRWK 0.6
64 YRMSHRWR 0.61
65 HRMKPRWK 0.61
66 HRMSPRWR 0.62
67 RRMKPRWK 0.62
68 HRMKHRWK 0.63
69 RRMSPRWR 0.63
70 YRMKRRWF 0.63
71 YRVSRRWK 0.63
72 RRMKHRWK 0.64
73 YRMRRRWR 0.65
74 HRMSHRWR 0.65
75 RRMSHRWR 0.65
76 HRVSRRWK 0.66
77 RRVSRRWK 0.67
78 RRMKRRWF 0.67
79 HRMKRRWF 0.67
80 HRMRRRWR 0.68
81 YRVSPRWK 0.69
82 RRMRRRWR 0.69
83 YRMKPRWF 0.7
84 YRMRPRWR 0.71
85 YRMKHRWF 0.72
86 YRVSHRWK 0.72
87 HRMKPRWF 0.73
88 HRVSPRWK 0.73
89 YRMRHRWR 0.74
90 RRMKPRWF 0.74
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 RRMKPRWR

4.51

-11.13

-6.62
2 HRMKPRWR

4.22

-10.4

-6.18
3 RRVKPRWK

3.37

-9.31

-5.94
4 HRVKPRWK

3.69

-9.61

-5.92
5 HRMKRRWR

4.47

-10.37

-5.9
6 HRVSRRWR

3.33

-9.18

-5.85
7 HRMKHRWR

4.26

-10.01

-5.75
8 YRMKPRWR

4.46

-10.17

-5.71
9 HRVKRRWR

2.95

-8.63

-5.68
10 RRVKHRWR

3.35

-8.95

-5.6
11 HRVKPRWR

3.21

-8.78

-5.57
12 RRMKRRWR

4.87

-10.35

-5.48
13 RRMKHRWR

4.28

-9.72

-5.44
14 YRMKRRWR

5.28

-10.52

-5.24
15 YRVSPRWR

2.93

-8.16

-5.23
16 YRVKRRWK

4.1

-9.02

-4.92
17 RRVKRRWK

3.62

-8.54

-4.92
18 YRVKPRWK

3.77

-8.56

-4.79
19 YRMKHRWR

5.06

-9.67

-4.61
20 HRVKRRWK

3.37

-7.59

-4.22
21 RRVKPRWR

3.32

-7.49

-4.17
22 HRVKHRWR

2.97

-7.11

-4.14
23 YRVSRRWR

3.14

-7.27

-4.13
24 RRVSRRWR

3.49

-7.6

-4.11
25 YRVKRRWR

3.21

-7.29

-4.08
26 RRVKRRWR

3.11

-7.17

-4.06
27 YRVKHRWR

3.3

-7.29

-3.99
28 YRVSHRWR

4.69

-8.62

-3.93
29 YRVKPRWR

3.02

-6.91

-3.89
30 YRVKHRWK

3.11

-5.72

-2.61

 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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