Predicted ligand sequences


ADAN-name: 2AWU2.PDB (view again the scoring matrix)

PDB name: [2AWU.PDB]

Wild-type ligand sequence and binding properties                 (Help)

WT A H H
position 1 2 3
poly-Ala
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 0.840 ΔGbinding -1.760
TOTAL
 -0.920
Backbone Hb -4.960 Cis_bond 0.000
Sidechain Hb 0.000 Torsional clash 0.010
Van der Waals -4.980 Backbone clash 3.490
Electrostatics -0.220 Helix dipole 0.060
Solvation Polar 10.420 Water bridges -0.150
Solvation Hyd -5.970 Disulfide 0.000
VdW clashes 0.040 Electrost. Kon 0.240
Entropy sc 1.690 Part.cov.bonds 0.000
Entropy mc

2.070

 ΔGstability

9.160
       

Predicted ligand sequences for template [2AWU2.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).
 
  2AWU2.PDB  

(data)
# Predicted Sequences Value Calculate
1 WFF 0.0
2 WMF 0.27
3 MFF 0.34
4 FFF 0.49
5 YFF 0.5
6 MMF 0.62
7 FMF 0.76
8 YMF 0.77
9 IFF 0.88
10 WFW 0.88
11 WYF 1.07
12 WKF 1.07
13 WMW 1.15
14 IMF 1.16
15 WWF 1.17
16 MFW 1.22
17 WFM 1.27
18 WFI 1.28
19 FFW 1.37
20 YFW 1.37
21 MKF 1.41
22 MYF 1.42
23 MMW 1.49
24 MWF 1.51
25 WMM 1.54
26 WMI 1.56
27 YKF 1.56
28 FYF 1.56
29 FKF 1.56
30 YYF 1.57
31 MFM 1.61
32 MFI 1.63
33 FMW 1.64
34 YMW 1.65
35 FWF 1.66
36 YWF 1.67
37 FFM 1.76
38 IFW 1.76
39 FFI 1.77
40 YFM 1.77
41 YFI 1.78
42 MMM 1.89
43 MMI 1.9
44 WKW 1.94
45 WYW 1.95
46 IKF 1.95
47 IYF 1.95
48 FMM 2.03
49 IMW 2.03
50 YMM 2.04
51 WWW 2.04
52 IWF 2.05
53 YMI 2.05
54 FMI 2.05
55 IFM 2.15
56 IFI 2.17
57 MYW 2.29
58 MKW 2.29
59 WYM 2.34
60 WKM 2.34
61 WYI 2.35
62 WKI 2.35
63 MWW 2.39
64 IMM 2.42
65 FKW 2.43
66 YKW 2.44
67 WWM 2.44
68 IMI 2.44
69 YYW 2.44
70 FYW 2.44
71 WWI 2.45
72 FWW 2.53
73 YWW 2.54
74 MKM 2.68
75 MYM 2.69
76 MKI 2.69
77 MYI 2.7
78 MWM 2.78
79 MWI 2.79
80 IKW 2.82
81 YKM 2.83
82 IYW 2.83
83 FYM 2.83
84 FKM 2.83
85 YYM 2.84
86 FYI 2.84
87 FKI 2.84
88 YKI 2.85
89 YYI 2.85
90 IWW 2.92
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 WFF

1.02

-7.69

-6.67
2 WMF

0.8

-6.95

-6.15
3 FFF

1.1

-7.15

-6.05
4 WFW

0.95

-7.0

-6.05
5 YFF

1.11

-7.11

-6.0
6 FMF

0.96

-6.8

-5.84
7 YMF

0.84

-6.68

-5.84
8 MMF

0.81

-6.51

-5.7
9 WFM

1.13

-6.78

-5.65
10 WMW

0.84

-6.41

-5.57
11 IMF

0.88

-6.43

-5.55
12 FFW

0.87

-6.32

-5.45
13 WYF

0.92

-6.37

-5.45
14 WFI

1.4

-6.85

-5.45
15 YFW

0.97

-6.37

-5.4
16 WMM

0.84

-6.21

-5.37
17 MFF

0.84

-6.19

-5.35
18 YYF

1.06

-6.31

-5.25
19 FYF

1.23

-6.38

-5.15
20 WMI

1.26

-6.39

-5.13
21 IFF

0.91

-5.97

-5.06
22 WWF

1.52

-6.5

-4.98
23 WKF

0.83

-5.81

-4.98
24 MYF

1.08

-6.06

-4.98
25 MKF

0.8

-5.68

-4.88
26 MMW

0.8

-5.52

-4.72
27 MFW

0.84

-5.51

-4.67
28 FKF

0.87

-5.46

-4.59
29 YKF

0.84

-5.35

-4.51
30 MWF

1.63

-6.11

-4.48

 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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