Predicted ligand sequences (modelled structure)


ADAN-name: HSE1_1SEM-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    

(Help)

Intraclash 7.033 ΔGbinding -1.719
TOTAL
 5.314
Backbone Hb -1.275 Cis_bond 0.000
Sidechain Hb -1.275 Torsional clash 0.589
Van der Waals -4.065 Backbone clash 0.143
Electrostatics 0.264 Helix dipole 0.000
Solvation Polar 5.038 Water bridges 0.000
Solvation Hyd -5.841 Disulfide 0.000
VdW clashes 0.277 Electrost. Kon 0.292
Entropy sc 0.691 Part.cov.bonds 0.000
Entropy mc

3.586

 ΔGstability

31.341
       

Predicted ligand sequences for model [HSE1_1SEM-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_1SEM-14.PDB  

(data)
# Predicted Sequences Value Calculate
1 WWFRIHKKR 0.0
2 WWPRIHKKR 0.02
3 WWYRIHKKR 0.07
4 WWFRVHKKR 0.08
5 WWFRRHKKR 0.08
6 WWPRVHKKR 0.1
7 WWPRRHKKR 0.1
8 WWFRIHRKR 0.12
9 WWFRIHWKR 0.13
10 WWFRIFKKR 0.13
11 WWPRIHRKR 0.14
12 WWFRINKKR 0.15
13 WWYRVHKKR 0.15
14 WWYRRHKKR 0.15
15 WWPRIHWKR 0.15
16 WWPRIFKKR 0.16
17 WWPRINKKR 0.17
18 WWYRIHRKR 0.19
19 WWFRVHRKR 0.2
20 WWFRRHRKR 0.2
21 WWFRRHWKR 0.21
22 WWFRRFKKR 0.21
23 WWYRIHWKR 0.21
24 WWFRVFKKR 0.21
25 WWYRIFKKR 0.21
26 WWFRVHWKR 0.21
27 WWPRVHRKR 0.22
28 WWPRRHRKR 0.22
29 WWYRINKKR 0.22
30 KWFRIHKKR 0.22
31 WWPRVFKKR 0.23
32 WWFRRNKKR 0.23
33 WWPRRFKKR 0.23
34 WWFRVNKKR 0.23
35 WWPRVHWKR 0.23
36 WWPRRHWKR 0.23
37 KWPRIHKKR 0.24
38 WWPRVNKKR 0.25
39 WWFRIFRKR 0.25
40 WWPRRNKKR 0.25
41 WWFRIFWKR 0.27
42 WWFRINRKR 0.27
43 WWYRRHRKR 0.27
44 WWYRVHRKR 0.27
45 WWYRRHWKR 0.28
46 WWPRIFRKR 0.28
47 WWFRINWKR 0.28
48 WWYRRFKKR 0.28
49 WWYRVFKKR 0.28
50 WWYRVHWKR 0.28
51 KWYRIHKKR 0.29
52 WWPRINRKR 0.29
53 WWPRIFWKR 0.29
54 KWFRVHKKR 0.29
55 KWFRRHKKR 0.29
56 WWYRRNKKR 0.3
57 YWFRIHKKR 0.3
58 WWYRVNKKR 0.3
59 WWPRINWKR 0.31
60 KWPRVHKKR 0.32
61 KWPRRHKKR 0.32
62 WWYRIFRKR 0.33
63 WWFRRFRKR 0.33
64 WWFRVFRKR 0.33
65 YWPRIHKKR 0.33
66 WWYRIFWKR 0.34
67 WWYRINRKR 0.34
68 KWFRIHRKR 0.34
69 WWFRVFWKR 0.34
70 WWFRRFWKR 0.34
71 KWFRIHWKR 0.35
72 WWFRVNRKR 0.35
73 WWPRRFRKR 0.35
74 WWPRVFRKR 0.35
75 KWFRIFKKR 0.35
76 WWFRRNRKR 0.35
77 WWPRRFWKR 0.36
78 KWYRVHKKR 0.36
79 WWFRVNWKR 0.36
80 WWYRINWKR 0.36
81 WWFRRNWKR 0.36
82 KWPRIHRKR 0.36
83 WWPRVFWKR 0.36
84 WWPRRNRKR 0.37
85 KWYRRHKKR 0.37
86 WWPRVNRKR 0.37
87 KWPRIHWKR 0.37
88 KWPRIFKKR 0.37
89 KWFRINKKR 0.37
90 WWPRVNWKR 0.38
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 WWFRIHRKR

4.67

-12.39

-7.72
2 WWPRIHRKR

3.1

-10.63

-7.53
3 WWFRRHRKR

4.66

-11.98

-7.32
4 WWFRVHKKR

4.99

-11.76

-6.77
5 WWPRIFKKR

3.77

-10.53

-6.76
6 WWYRRHKKR

4.14

-10.87

-6.73
7 WWPRRHRKR

4.62

-11.33

-6.71
8 WWPRVHRKR

4.18

-10.88

-6.7
9 WWPRVHKKR

4.49

-11.12

-6.63
10 WWYRIHWKR

4.84

-11.45

-6.61
11 WWFRRHKKR

4.31

-10.9

-6.59
12 WWYRIHRKR

5.13

-11.4

-6.27
13 WWPRIHWKR

4.21

-10.45

-6.24
14 WWPRIHKKR

4.07

-10.19

-6.12
15 WWYRVHKKR

4.89

-10.93

-6.04
16 WWFRIHWKR

4.67

-10.69

-6.02
17 WWPRRHKKR

3.91

-9.92

-6.01
18 WWFRVHRKR

5.17

-11.08

-5.91
19 KWFRIHKKR

4.72

-10.47

-5.75
20 WWFRIHKKR

5.03

-10.57

-5.54
21 WWPRINKKR

4.3

-9.77

-5.47
22 WWFRIFKKR

3.27

-8.6

-5.33
23 WWFRVHWKR

4.38

-9.68

-5.3
24 WWYRIHKKR

4.45

-9.65

-5.2
25 WWFRVFKKR

3.11

-8.05

-4.94
26 WWYRINKKR

4.46

-9.09

-4.63
27 WWFRRFKKR

4.07

-8.51

-4.44
28 WWFRRHWKR

5.33

-9.6

-4.27
29 WWFRINKKR

5.11

-8.91

-3.8
30 WWYRIFKKR

4.35

-7.63

-3.28

 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.

  Comments or questions on the site? Send a mail to adandatabase@umh.es                                                             DISCLAIMER