Predicted ligand sequences (modelled structure)


ADAN-name: HSE1_1SEM-9.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 4.918 ΔGbinding -2.104
TOTAL
 2.814
Backbone Hb -1.275 Cis_bond 0.000
Sidechain Hb -1.275 Torsional clash 0.818
Van der Waals -3.375 Backbone clash 0.117
Electrostatics 0.073 Helix dipole 0.000
Solvation Polar 4.116 Water bridges -0.152
Solvation Hyd -4.530 Disulfide 0.000
VdW clashes 0.236 Electrost. Kon 0.058
Entropy sc 0.648 Part.cov.bonds 0.000
Entropy mc

2.555

 ΔGstability

27.844
       

Predicted ligand sequences for model [HSE1_1SEM-9.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-9.PDB  

(data)
# Predicted Sequences Value Calculate
1 KPPRLPRM 0.0
2 YPPRLPRM 0.05
3 KPPRLYRM 0.07
4 KPWRLPRM 0.12
5 YPPRLYRM 0.12
6 KPFRLPRM 0.13
7 KPPRPPRM 0.14
8 YPWRLPRM 0.17
9 RPPRLPRM 0.18
10 YPFRLPRM 0.18
11 YPPRPPRM 0.19
12 KPWRLYRM 0.19
13 KPFRLYRM 0.2
14 KIPRLPRM 0.21
15 KPPRPYRM 0.21
16 KPPRMPRM 0.22
17 KRPRLPRM 0.23
18 YPWRLYRM 0.24
19 KPPRLPRR 0.25
20 KPPRLPRH 0.25
21 YPFRLYRM 0.25
22 RPPRLYRM 0.25
23 YPPRPYRM 0.26
24 KPWRPPRM 0.26
25 YIPRLPRM 0.26
26 KPFRPPRM 0.27
27 YPPRMPRM 0.27
28 KIPRLYRM 0.28
29 YRPRLPRM 0.28
30 KPPRMYRM 0.29
31 RPWRLPRM 0.3
32 KRPRLYRM 0.3
33 YPPRLPRR 0.3
34 YPPRLPRH 0.3
35 YPWRPPRM 0.31
36 KPPRLYRH 0.32
37 KPPRLYRR 0.32
38 RPPRPPRM 0.32
39 YPFRPPRM 0.32
40 RPFRLPRM 0.32
41 KPWRMPRM 0.33
42 KPWRPYRM 0.33
43 YIPRLYRM 0.33
44 KIWRLPRM 0.33
45 YPPRMYRM 0.34
46 KPFRPYRM 0.34
47 KIFRLPRM 0.34
48 KIPRPPRM 0.35
49 KPFRMPRM 0.35
50 KRWRLPRM 0.35
51 YRPRLYRM 0.35
52 KRFRLPRM 0.36
53 KPWRLPRR 0.36
54 RPWRLYRM 0.37
55 KRPRPPRM 0.37
56 KPWRLPRH 0.37
57 YPPRLYRR 0.37
58 YPPRLYRH 0.37
59 KPPRLARM 0.37
60 KPFRLPRH 0.38
61 KPFRLPRR 0.38
62 YPWRPYRM 0.38
63 YIWRLPRM 0.38
64 KPPRPPRH 0.39
65 KPPRPPRR 0.39
66 YPFRPYRM 0.39
67 RPPRPYRM 0.39
68 YPWRMPRM 0.39
69 RPFRLYRM 0.39
70 YPFRMPRM 0.4
71 YIPRPPRM 0.4
72 RIPRLPRM 0.4
73 KPWRMYRM 0.4
74 KIWRLYRM 0.4
75 RPPRMPRM 0.4
76 YRWRLPRM 0.4
77 YIFRLPRM 0.4
78 YPWRLPRR 0.41
79 KIFRLYRM 0.41
80 KRWRLYRM 0.42
81 RRPRLPRM 0.42
82 YPWRLPRH 0.42
83 YRFRLPRM 0.42
84 KPFRMYRM 0.42
85 KIPRPYRM 0.42
86 YPPRLARM 0.42
87 YRPRPPRM 0.42
88 KIPRMPRM 0.43
89 YPFRLPRR 0.43
90 YPFRLPRH 0.43
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 YPPRPPRM

3.29

-14.39

-11.1
2 KPPRPYRM

3.18

-12.74

-9.56
3 YPPRMPRM

3.2

-12.41

-9.21
4 YPPRLYRM

4.29

-13.39

-9.1
5 KPPRMYRM

2.84

-11.31

-8.47
6 YPFRLYRM

3.51

-11.8

-8.29
7 YPPRPYRM

3.47

-11.52

-8.05
8 YPWRLPRM

4.76

-12.78

-8.02
9 YPFRLPRM

3.49

-11.47

-7.98
10 KPFRPPRM

3.23

-11.14

-7.91
11 KPPRPPRM

3.1

-10.95

-7.85
12 KPFRLPRM

3.61

-11.42

-7.81
13 KPWRPPRM

3.51

-11.24

-7.73
14 RPPRLYRM

4.13

-11.73

-7.6
15 YRPRLPRM

3.97

-11.55

-7.58
16 YPPRLPRM

3.88

-10.97

-7.09
17 KPPRLPRM

3.83

-10.89

-7.06
18 YPWRLYRM

4.08

-10.97

-6.89
19 YIPRLPRM

5.13

-11.91

-6.78
20 KPFRLYRM

3.87

-10.62

-6.75
21 KPPRMPRM

3.49

-10.01

-6.52
22 RPPRLPRM

4.08

-10.46

-6.38
23 KPPRLPRH

4.62

-10.71

-6.09
24 KPWRLPRM

5.22

-11.05

-5.83
25 KPWRLYRM

3.67

-9.49

-5.82
26 KPPRLYRM

4.74

-10.34

-5.6
27 KPPRLPRR

4.89

-10.39

-5.5
28 KIPRLYRM

4.76

-10.19

-5.43
29 KIPRLPRM

4.83

-9.93

-5.1
30 KRPRLPRM

4.41

-8.55

-4.14

 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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