Predicted ligand sequences (modelled structure)


ADAN-name: HSE1_1GCQ-14.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
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 3.237 ΔGbinding -2.224
TOTAL
 1.013
Backbone Hb -1.275 Cis_bond 0.000
Sidechain Hb -1.275 Torsional clash 0.179
Van der Waals -4.089 Backbone clash 0.119
Electrostatics 0.303 Helix dipole 0.000
Solvation Polar 5.127 Water bridges -0.001
Solvation Hyd -5.826 Disulfide 0.000
VdW clashes 0.133 Electrost. Kon 0.332
Entropy sc 0.759 Part.cov.bonds 0.000
Entropy mc

3.411

 ΔGstability

21.990
       

Predicted ligand sequences for model [HSE1_1GCQ-14.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_1GCQ-14.PDB  

(data)
# Predicted Sequences Value Calculate
1 WPFLIFKKR 0.0
2 WPFLIFWKR 0.01
3 WPPLIFKKR 0.02
4 WPPLIFWKR 0.03
5 WPMLIFKKR 0.06
6 WPMLIFWKR 0.07
7 WPFLRFKKR 0.08
8 WPFLIFKRR 0.09
9 WPFLRFWKR 0.09
10 WPPLRFKKR 0.1
11 WPFLIFWRR 0.1
12 WPPLIFKRR 0.11
13 WPPLRFWKR 0.11
14 WPFLIFIKR 0.11
15 WPPLIFWRR 0.12
16 WPPLIFIKR 0.13
17 WPFLIHKKR 0.13
18 WPFLIHWKR 0.14
19 WPPLIHKKR 0.15
20 WPMLRFKKR 0.15
21 WPPLIHWKR 0.15
22 WPMLIFKRR 0.16
23 WPMLRFWKR 0.16
24 WPMLIFIKR 0.17
25 WPMLIFWRR 0.17
26 WPFLRFKRR 0.18
27 WPPLRFKRR 0.19
28 WPFLRFWRR 0.19
29 WPMLIHKKR 0.19
30 WPFLRFIKR 0.19
31 WPFLVFKKR 0.2
32 WPMLIHWKR 0.2
33 WPFLVFWKR 0.2
34 WPPLRFWRR 0.2
35 WPPLRFIKR 0.21
36 WPFLIFIRR 0.21
37 WPFLRHKKR 0.21
38 WPPLVFKKR 0.21
39 WPFLIHKRR 0.22
40 WPFLRHWKR 0.22
41 WPPLIFIRR 0.22
42 WPPLVFWKR 0.22
43 WPFLIHWRR 0.23
44 WPPLRHKKR 0.23
45 WPMLRFKRR 0.24
46 WPPLRHWKR 0.24
47 WPPLIHKRR 0.24
48 WPFLIHIKR 0.24
49 WPMLRFWRR 0.25
50 WPPLIHWRR 0.25
51 WPMLVFKKR 0.26
52 WPPLIHIKR 0.26
53 WPMLRFIKR 0.26
54 WPMLIFIRR 0.27
55 WPMLVFWKR 0.27
56 YPFLIFKKR 0.27
57 YPFLIFWKR 0.28
58 WPMLRHKKR 0.28
59 YPPLIFKKR 0.29
60 WPFLVFKRR 0.29
61 WPMLIHKRR 0.29
62 WPMLRHWKR 0.29
63 WPFLRFIRR 0.29
64 WPPLRFIRR 0.3
65 WPMLIHIKR 0.3
66 WPMLIHWRR 0.3
67 YPPLIFWKR 0.3
68 WPFLVFWRR 0.3
69 WPPLVFWRR 0.31
70 WPFLVFIKR 0.31
71 WPFLRHKRR 0.31
72 WPPLVFKRR 0.31
73 WPFLRHWRR 0.32
74 WPFLVHKKR 0.32
75 WPPLRHKRR 0.32
76 WPFLRHIKR 0.32
77 WPPLVFIKR 0.32
78 KPFLIFKKR 0.32
79 WPPLRHWRR 0.33
80 KPFLIFWKR 0.33
81 WPFLIHIRR 0.33
82 WPFLVHWKR 0.33
83 YPMLIFKKR 0.33
84 KPPLIFWKR 0.34
85 WPPLRHIKR 0.34
86 KPPLIFKKR 0.34
87 YPMLIFWKR 0.34
88 WPPLVHKKR 0.34
89 WPPLVHWKR 0.35
90 WPPLIHIRR 0.35
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 WPPLIHWKR

3.85

-14.36

-10.51
2 WPFLIHWKR

4.65

-14.19

-9.54
3 WPFLIHKKR

3.42

-12.82

-9.4
4 WPPLIFKRR

3.27

-12.62

-9.35
5 WPPLIFIKR

3.01

-12.15

-9.14
6 WPPLIFKKR

3.79

-12.74

-8.95
7 WPPLIHKKR

3.73

-12.48

-8.75
8 WPPLRFKRR

2.69

-11.39

-8.7
9 WPMLIHKKR

4.75

-13.4

-8.65
10 WPMLRFKKR

3.47

-11.83

-8.36
11 WPFLIFIKR

3.97

-12.32

-8.35
12 WPMLRFWKR

3.84

-11.92

-8.08
13 WPFLRFWKR

4.36

-12.27

-7.91
14 WPMLIFWKR

2.97

-10.83

-7.86
15 WPFLRFIKR

3.92

-11.75

-7.83
16 WPPLIFWKR

4.18

-12.0

-7.82
17 WPPLRFWKR

4.05

-11.82

-7.77
18 WPMLIFIKR

4.24

-11.98

-7.74
19 WPFLIFKRR

4.12

-11.85

-7.73
20 WPPLIFWRR

3.77

-11.45

-7.68
21 WPFLRFKKR

4.01

-11.62

-7.61
22 WPPLRFKKR

3.67

-11.23

-7.56
23 WPFLRFKRR

4.05

-11.43

-7.38
24 WPFLIFWRR

4.87

-11.99

-7.12
25 WPMLIFKRR

4.65

-11.74

-7.09
26 WPFLIFKKR

4.75

-11.81

-7.06
27 WPMLIFWRR

4.87

-11.53

-6.66
28 WPFLIFWKR

5.03

-11.57

-6.54
29 WPMLIFKKR

4.34

-10.83

-6.49
30 WPFLRFWRR

3.92

-10.31

-6.39

 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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