Predicted ligand sequences (modelled structure)


ADAN-name: HSE1_1GCQ-11.PDB (view again the scoring matrix)

Starting poly-Ala ligand sequence and binding properties                 (Help)

position 1 2 3 4 5 6 7
poly-Ala 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 2.554 ΔGbinding 1.061
TOTAL
 3.615
Backbone Hb -1.275 Cis_bond 0.000
Sidechain Hb -1.275 Torsional clash 0.899
Van der Waals -3.405 Backbone clash 0.002
Electrostatics 0.336 Helix dipole 0.000
Solvation Polar 3.986 Water bridges -0.106
Solvation Hyd -4.341 Disulfide 0.000
VdW clashes 1.968 Electrost. Kon 0.423
Entropy sc 0.736 Part.cov.bonds 0.000
Entropy mc

3.116

 ΔGstability

23.704
       

Predicted ligand sequences for model [HSE1_1GCQ-11.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-11.PDB  

(data)
# Predicted Sequences Value Calculate
1 FDPKPGR 0.0
2 FDPKPSR 0.03
3 FDPKPCR 0.07
4 FDPKPQR 0.11
5 FDPKPHR 0.16
6 FDRKPGR 0.18
7 FDEKPGR 0.2
8 FDRKPSR 0.21
9 FDEKPSR 0.23
10 FDRKPCR 0.26
11 FDEKPCR 0.28
12 FDKKPGR 0.28
13 FDRKPQR 0.29
14 FDWKPGR 0.29
15 FDEKPQR 0.31
16 FDKKPSR 0.31
17 FDWKPSR 0.32
18 FDRKPHR 0.34
19 FDEKPHR 0.36
20 FDKKPCR 0.36
21 FDWKPCR 0.37
22 FDKKPQR 0.39
23 FDWKPQR 0.4
24 WDPKPGR 0.42
25 MDPKPGR 0.43
26 WDPKPSR 0.45
27 FDKKPHR 0.45
28 FDWKPHR 0.45
29 MDPKPSR 0.46
30 YDPKPGR 0.49
31 WDPKPCR 0.49
32 MDPKPCR 0.51
33 YDPKPSR 0.52
34 WDPKPQR 0.53
35 MDPKPQR 0.54
36 YDPKPCR 0.57
37 WDPKPHR 0.58
38 MDPKPHR 0.59
39 YDPKPQR 0.6
40 WDRKPGR 0.6
41 MDRKPGR 0.61
42 WDEKPGR 0.62
43 MDEKPGR 0.63
44 WDRKPSR 0.63
45 MDRKPSR 0.64
46 WDEKPSR 0.65
47 YDPKPHR 0.66
48 MDEKPSR 0.66
49 WDRKPCR 0.67
50 YDRKPGR 0.68
51 MDRKPCR 0.69
52 YDEKPGR 0.7
53 WDKKPGR 0.7
54 YDRKPSR 0.7
55 WDEKPCR 0.7
56 WDRKPQR 0.71
57 WDWKPGR 0.71
58 MDKKPGR 0.71
59 MDEKPCR 0.71
60 MDWKPGR 0.72
61 YDEKPSR 0.72
62 MDRKPQR 0.72
63 WDKKPSR 0.73
64 WDEKPQR 0.73
65 MDEKPQR 0.74
66 MDKKPSR 0.74
67 WDWKPSR 0.74
68 MDWKPSR 0.75
69 YDRKPCR 0.75
70 WDRKPHR 0.76
71 YDEKPCR 0.77
72 YDRKPQR 0.78
73 YDKKPGR 0.78
74 WDKKPCR 0.78
75 MDRKPHR 0.78
76 MDKKPCR 0.79
77 YDWKPGR 0.79
78 WDEKPHR 0.79
79 WDWKPCR 0.79
80 MDWKPCR 0.8
81 YDKKPSR 0.8
82 MDEKPHR 0.8
83 WDKKPQR 0.81
84 YDWKPSR 0.81
85 YDEKPQR 0.81
86 MDKKPQR 0.82
87 WDWKPQR 0.82
88 MDWKPQR 0.83
89 YDRKPHR 0.84
90 YDKKPCR 0.85
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 FDRKPGR

1.65

-8.35

-6.7
2 MDPKPGR

1.57

-8.21

-6.64
3 FDPKPHR

1.94

-8.54

-6.6
4 FDWKPGR

1.63

-8.22

-6.59
5 FDKKPCR

1.9

-8.31

-6.41
6 FDEKPGR

2.02

-8.33

-6.31
7 FDKKPHR

1.86

-8.06

-6.2
8 WDPKPSR

1.81

-7.96

-6.15
9 FDRKPSR

2.1

-8.23

-6.13
10 FDWKPHR

2.0

-8.1

-6.1
11 FDEKPCR

2.34

-8.29

-5.95
12 FDPKPQR

2.15

-8.1

-5.95
13 FDEKPHR

2.06

-7.95

-5.89
14 FDEKPQR

2.21

-8.09

-5.88
15 MDPKPSR

1.85

-7.65

-5.8
16 FDWKPQR

2.13

-7.85

-5.72
17 FDRKPHR

2.2

-7.88

-5.68
18 FDPKPSR

2.21

-7.83

-5.62
19 FDEKPSR

2.22

-7.8

-5.58
20 FDKKPSR

1.82

-7.37

-5.55
21 FDWKPSR

1.78

-7.08

-5.3
22 FDKKPGR

1.61

-6.89

-5.28
23 FDRKPQR

2.15

-7.42

-5.27
24 FDPKPGR

2.13

-7.34

-5.21
25 WDPKPGR

1.95

-7.08

-5.13
26 FDKKPQR

2.18

-7.26

-5.08
27 YDPKPGR

2.06

-7.13

-5.07
28 FDPKPCR

1.87

-6.86

-4.99
29 FDRKPCR

1.6

-6.55

-4.95
30 FDWKPCR

2.19

-6.83

-4.64

 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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