Predicted ligand sequences (modelled structure)


ADAN-name: HSE1_1GCQ-28.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 10
poly-Ala
A
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 4.385 ΔGbinding -0.655
TOTAL
 3.730
Backbone Hb -1.275 Cis_bond 0.000
Sidechain Hb -1.275 Torsional clash 0.468
Van der Waals -5.397 Backbone clash 0.113
Electrostatics 0.242 Helix dipole 0.000
Solvation Polar 6.977 Water bridges -0.064
Solvation Hyd -7.381 Disulfide 0.000
VdW clashes 1.834 Electrost. Kon 0.266
Entropy sc 0.968 Part.cov.bonds 0.000
Entropy mc

3.981

 ΔGstability

24.613
       

Predicted ligand sequences for model [HSE1_1GCQ-28.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-28.PDB  

(data)
# Predicted Sequences Value Calculate
1 YDEMQRYRNR 0.0
2 YDEMQPYRNR 0.0
3 YDEMQHYRNR 0.11
4 YDERQRYRNR 0.15
5 YDERQPYRNR 0.16
6 YDEMQPYKNR 0.17
7 YDEMQRYKNR 0.17
8 YDERQHYRNR 0.27
9 YDEMQRFRNR 0.28
10 YDEMQPFRNR 0.28
11 YDEMQHYKNR 0.28
12 YDEMQRKRNR 0.31
13 YDEMQPKRNR 0.31
14 YDERQPYKNR 0.33
15 YDERQRYKNR 0.33
16 FDEMQRYRNR 0.33
17 FDEMQPYRNR 0.33
18 YDEMQRYPNR 0.35
19 YDEMQPYPNR 0.35
20 YDEMQHFRNR 0.39
21 YDEMQHKRNR 0.42
22 YDERQRFRNR 0.43
23 FDEMQHYRNR 0.44
24 YDERQHYKNR 0.44
25 YDERQPFRNR 0.44
26 YDEMQRFKNR 0.45
27 YDEMQPFKNR 0.45
28 YDEMQHYPNR 0.46
29 YDERQPKRNR 0.46
30 YDERQRKRNR 0.46
31 FDERQRYRNR 0.48
32 YDEMPRYRNR 0.48
33 FDERQPYRNR 0.48
34 YDEMPPYRNR 0.48
35 YDEMQRKKNR 0.48
36 YDEMQPKKNR 0.48
37 FDEMQRYKNR 0.5
38 YDERQPYPNR 0.5
39 YDERQRYPNR 0.5
40 FDEMQPYKNR 0.5
41 YDERQHFRNR 0.55
42 YDEMQHFKNR 0.56
43 YDERQHKRNR 0.57
44 YDEMQHKKNR 0.59
45 FDERQHYRNR 0.59
46 YDEMPHYRNR 0.59
47 YDERQRFKNR 0.6
48 FDEMQPFRNR 0.61
49 YDERQHYPNR 0.61
50 FDEMQRFRNR 0.61
51 FDEMQHYKNR 0.61
52 YDERQPFKNR 0.61
53 YDEMQRFPNR 0.62
54 YDERPRYRNR 0.63
55 YDERQPKKNR 0.63
56 YDERPPYRNR 0.63
57 YDEMQPFPNR 0.63
58 YDERQRKKNR 0.63
59 FDEMQPKRNR 0.64
60 FDEMQRKRNR 0.64
61 YDEMQRKPNR 0.65
62 YDEMPRYKNR 0.65
63 YDEMQPKPNR 0.65
64 YDEMPPYKNR 0.65
65 FDERQRYKNR 0.66
66 FDERQPYKNR 0.66
67 FDEMQRYPNR 0.68
68 FDEMQPYPNR 0.68
69 YDERQHFKNR 0.72
70 FDEMQHFRNR 0.72
71 YDEMQHFPNR 0.74
72 YDERQHKKNR 0.74
73 YDERPHYRNR 0.74
74 FDEMQHKRNR 0.75
75 FDERQRFRNR 0.76
76 YDEMPRFRNR 0.76
77 YDEMQHKPNR 0.76
78 FDERQPFRNR 0.76
79 YDEMPHYKNR 0.76
80 YDEMPPFRNR 0.76
81 FDERQHYKNR 0.77
82 FDEMQRFKNR 0.78
83 YDERQRFPNR 0.78
84 YDEMPRKRNR 0.78
85 FDEMQPFKNR 0.78
86 YDERQPFPNR 0.78
87 FDEMQHYPNR 0.79
88 FDERQPKRNR 0.79
89 YDEMPPKRNR 0.79
90 FDERQRKRNR 0.79
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 YDEMQRFRNR

3.8

-13.92

-10.12
2 YDEMQRFKNR

3.87

-13.61

-9.74
3 YDEMQHFRNR

3.82

-12.75

-8.93
4 YDEMQPFRNR

4.04

-12.6

-8.56
5 YDEMQRKRNR

3.87

-11.9

-8.03
6 YDERQRYKNR

4.48

-11.75

-7.27
7 YDEMQRYRNR

3.81

-11.01

-7.2
8 YDERQRFRNR

4.98

-12.12

-7.14
9 YDEMQRYPNR

4.4

-11.45

-7.05
10 YDEMQRYKNR

3.99

-10.84

-6.85
11 YDEMQPFKNR

3.23

-10.03

-6.8
12 FDEMQHYRNR

3.76

-10.54

-6.78
13 FDEMQRYRNR

3.94

-10.63

-6.69
14 YDERQRYRNR

5.43

-12.03

-6.6
15 YDERQPKRNR

4.25

-10.8

-6.55
16 YDERQRKRNR

4.52

-10.81

-6.29
17 YDERQHYRNR

5.12

-11.38

-6.26
18 YDEMQPYKNR

3.76

-9.99

-6.23
19 YDEMQHYRNR

3.8

-10.0

-6.2
20 YDEMQPKRNR

3.04

-9.24

-6.2
21 YDEMQHYKNR

4.19

-10.24

-6.05
22 YDERQPYKNR

5.14

-11.18

-6.04
23 YDEMQPYRNR

3.96

-9.93

-5.97
24 YDEMQPYPNR

3.91

-9.78

-5.87
25 YDERQHYKNR

3.99

-9.53

-5.54
26 YDEMQHKRNR

3.78

-9.3

-5.52
27 FDEMQPYRNR

4.74

-10.26

-5.52
28 YDERQPFRNR

3.67

-9.1

-5.43
29 YDERQPYRNR

4.97

-10.35

-5.38
30 YDEMQHYPNR

4.29

-9.58

-5.29

 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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