Predicted ligand sequences


ADAN-name: 1NEX2.PDB (view again the scoring matrix)

PDB name: [1NEX.PDB]

Wild-type ligand sequence and binding properties                 (Help)

WT L L p P P Q S G
position 1 2 3 4 5 6 7 8
poly-Ala A
A
A
A
 A
A
 A
G

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 4.933 ΔGbinding -7.128
TOTAL
 -2.195
Backbone Hb 0.000 Cis_bond 0.000
Sidechain Hb -1.775 Torsional clash 1.095
Van der Waals -5.773 Backbone clash 0.073
Electrostatics -0.350 Helix dipole 0.000
Solvation Polar 5.810 Water bridges -0.386
Solvation Hyd -8.145 Disulfide 0.000
VdW clashes 1.010 Electrost. Kon -0.590
Entropy sc 0.523 Part.cov.bonds 0.000
Entropy mc

1.452

 ΔGstability

55.158
       

Predicted ligand sequences for template [1NEX2.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).
 
  1NEX2.PDB  

(data)
# Predicted Sequences Value Calculate
1 HMEDNWyP 0.0
2 FMEDNWyP 0.1
3 HMEDNWYP 0.14
4 LMEDNWyP 0.15
5 HMEDNWyp 0.21
6 FMEDNWYP 0.25
7 HMEDNWyI 0.3
8 HMEDNWFP 0.3
9 LMEDNWYP 0.3
10 HMEDKWyP 0.3
11 FMEDNWyp 0.31
12 HMEDNWYp 0.35
13 LMEDNWyp 0.36
14 FMEDKWyP 0.4
15 FMEDNWyI 0.4
16 HMEPNWyP 0.41
17 FMEDNWFP 0.41
18 HMEDRWyP 0.43
19 HMEDKWYP 0.44
20 HMEDNWYI 0.44
21 FMEDNWYp 0.45
22 LMEDKWyP 0.45
23 LMEDNWyI 0.45
24 LMEDNWFP 0.46
25 HMEDNWFp 0.51
26 LMEDNWYp 0.51
27 HMEDKWyp 0.51
28 FMEPNWyP 0.52
29 FMEDRWyP 0.53
30 FMEDKWYP 0.54
31 FMEDNWYI 0.55
32 HMEPNWYP 0.56
33 HMEDRWYP 0.57
34 LMEPNWyP 0.57
35 LMEDRWyP 0.58
36 LMEDKWYP 0.59
37 HMEDKWFP 0.6
38 HMEDNWFI 0.6
39 HMEDKWyI 0.6
40 LMEDNWYI 0.6
41 FMEDKWyp 0.61
42 FMEDNWFp 0.62
43 HMEPNWyp 0.62
44 HMEDRWyp 0.64
45 HMEDKWYp 0.65
46 LMEDKWyp 0.66
47 FMEPNWYP 0.66
48 LMEDNWFp 0.67
49 FMEDRWYP 0.68
50 FMEDKWyI 0.7
51 FMEDKWFP 0.7
52 HMEPKWyP 0.71
53 LMEPNWYP 0.71
54 HMEPNWyI 0.71
55 FMEDNWFI 0.71
56 HMEPNWFP 0.72
57 FMEPNWyp 0.73
58 HMEDRWyI 0.73
59 LMEDRWYP 0.73
60 HMEDRWFP 0.74
61 FMEDRWyp 0.74
62 HMEDKWYI 0.74
63 FMEDKWYp 0.75
64 LMEDKWyI 0.75
65 LMEDKWFP 0.76
66 LMEDNWFI 0.76
67 HMEPNWYp 0.77
68 HMEDRWYp 0.78
69 LMEPNWyp 0.78
70 LMEDRWyp 0.79
71 LMEDKWYp 0.8
72 HMEDKWFp 0.81
73 FMEPKWyP 0.81
74 FMEPNWFP 0.82
75 FMEPNWyI 0.82
76 FMEDRWyI 0.83
77 FMEDKWYI 0.84
78 FMEDRWFP 0.84
79 HMEPRWyP 0.85
80 HMEPNWYI 0.86
81 HMEPKWYP 0.86
82 LMEPNWFP 0.87
83 LMEPNWyI 0.87
84 LMEPKWyP 0.87
85 FMEPNWYp 0.87
86 HMEDRWYI 0.88
87 FMEDRWYp 0.89
88 LMEDRWFP 0.89
89 LMEDRWyI 0.89
90 HMEDKWFI 0.9
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 FMEDNWyI

5.82

-14.97

-9.15
2 HMEDNWyp

5.85

-14.34

-8.49
3 HMEDNWFp

6.48

-14.91

-8.43
4 LMEDNWYp

6.78

-15.1

-8.32
5 HMEDKWyp

6.46

-14.65

-8.19
6 LMEDNWyp

7.79

-15.71

-7.92
7 HMEDNWyI

5.97

-13.83

-7.86
8 HMEDNWYp

7.24

-14.81

-7.57
9 HMEDNWYI

7.18

-14.63

-7.45
10 LMEDNWyI

5.79

-12.9

-7.11
11 FMEDNWyp

7.97

-14.99

-7.02
12 FMEDNWYp

6.53

-12.88

-6.35
13 HMEDRWyP

11.81

-16.07

-4.26
14 FMEDNWYP

11.81

-15.57

-3.76
15 HMEPNWyP

10.67

-14.28

-3.61
16 FMEPNWyP

11.43

-14.46

-3.03
17 LMEDNWYP

12.33

-15.36

-3.03
18 HMEDKWYP

12.38

-15.12

-2.74
19 FMEDKWYP

12.03

-14.55

-2.52
20 LMEDNWFP

11.14

-13.65

-2.51
21 LMEDKWyP

10.93

-13.43

-2.5
22 HMEDKWyP

12.38

-14.87

-2.49
23 FMEDRWyP

11.47

-13.8

-2.33
24 LMEDNWyP

11.97

-14.23

-2.26
25 HMEDNWYP

12.43

-14.47

-2.04
26 FMEDNWFP

13.49

-15.29

-1.8
27 HMEDNWFP

13.33

-14.99

-1.66
28 HMEDNWyP

12.93

-14.46

-1.53
29 FMEDNWyP

13.49

-14.84

-1.35
30 FMEDKWyP

13.01

-14.29

-1.28

 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.

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