Predicted ligand sequences


ADAN-name: 1RGR2.PDB (view again the scoring matrix)

PDB name: [1RGR.PDB]

Wild-type ligand sequence and binding properties                 (Help)

WT Y K K T E V
position 1 2 3 4 5 6
poly-Ala
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 1.735 ΔGbinding -4.690
TOTAL
 -2.955
Backbone Hb -6.520 Cis_bond 0.000
Sidechain Hb -1.170 Torsional clash 0.200
Van der Waals -10.400 Backbone clash 0.970
Electrostatics -0.110 Helix dipole -0.010
Solvation Polar 15.880 Water bridges -0.380
Solvation Hyd -13.980 Disulfide 0.000
VdW clashes 1.170 Electrost. Kon -0.120
Entropy sc 4.540 Part.cov.bonds 0.000
Entropy mc

6.230

 ΔGstability

47.160
       

Predicted ligand sequences for template [1RGR2.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).
 
  1RGR2.PDB  

(data)
# Predicted Sequences Value Calculate
1 WMMQDI 0.0
2 WMMMDI 0.05
3 WWMQDI 0.06
4 WMMQDM 0.06
5 WWMMDI 0.1
6 WMMMDM 0.1
7 WWMQDM 0.11
8 WIMQDI 0.15
9 WWMMDM 0.16
10 WMMEDI 0.19
11 WIMMDI 0.2
12 WIMQDM 0.21
13 WMMEDM 0.25
14 WWMEDI 0.25
15 WIMMDM 0.26
16 WWMEDM 0.3
17 MMMQDI 0.3
18 WMMQFI 0.33
19 WIMEDI 0.34
20 MMMMDI 0.35
21 MWMQDI 0.35
22 MMMQDM 0.35
23 WMMMFI 0.38
24 WMMQFM 0.39
25 WWMQFI 0.39
26 MMMMDM 0.4
27 MWMMDI 0.4
28 WIMEDM 0.4
29 MWMQDM 0.41
30 WWMMFI 0.44
31 WMMMFM 0.44
32 WWMQFM 0.45
33 MIMQDI 0.45
34 MWMMDM 0.46
35 WMMQMI 0.46
36 WIMQFI 0.49
37 WWMMFM 0.49
38 MMMEDI 0.49
39 MIMMDI 0.5
40 MIMQDM 0.51
41 WMMMMI 0.51
42 WMMQMM 0.52
43 WWMQMI 0.52
44 WMMEFI 0.53
45 WIMMFI 0.53
46 WIMQFM 0.54
47 MIMMDM 0.55
48 MWMEDI 0.55
49 MMMEDM 0.55
50 WWMMMI 0.57
51 WMMMMM 0.57
52 WWMEFI 0.58
53 WMMEFM 0.58
54 WWMQMM 0.58
55 WIMMFM 0.59
56 MWMEDM 0.6
57 WWMMMM 0.62
58 WIMQMI 0.62
59 MMMQFI 0.63
60 WWMEFM 0.64
61 MIMEDI 0.64
62 WMMEMI 0.65
63 WIMMMI 0.66
64 WIMQMM 0.67
65 WIMEFI 0.68
66 MMMMFI 0.68
67 MMMQFM 0.69
68 MWMQFI 0.69
69 MIMEDM 0.7
70 WWMEMI 0.71
71 WMMEMM 0.71
72 WIMMMM 0.72
73 WIMEFM 0.73
74 MWMMFI 0.74
75 MMMMFM 0.74
76 MWMQFM 0.75
77 MMMQMI 0.76
78 WWMEMM 0.77
79 MWMMFM 0.79
80 MIMQFI 0.79
81 MMMMMI 0.81
82 WIMEMI 0.81
83 MMMEFI 0.82
84 MWMQMI 0.82
85 MMMQMM 0.82
86 MIMMFI 0.83
87 MIMQFM 0.84
88 MMMMMM 0.86
89 MWMMMI 0.86
90 WIMEMM 0.86
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 MMMMDM

2.58

-9.79

-7.21
2 WIMEDI

2.96

-9.92

-6.96
3 WMMMFI

1.6

-8.06

-6.46
4 MMMMDI

1.73

-7.89

-6.16
5 WIMMDM

2.03

-8.17

-6.14
6 WWMQDI

1.52

-7.6

-6.08
7 MMMQDI

1.82

-7.89

-6.07
8 MMMQDM

1.38

-7.4

-6.02
9 WWMEDM

1.88

-7.7

-5.82
10 MWMMDI

1.8

-7.54

-5.74
11 WWMMDI

1.34

-7.08

-5.74
12 WMMEDM

1.87

-7.51

-5.64
13 WWMQFI

1.86

-7.49

-5.63
14 MWMQDM

1.68

-7.27

-5.59
15 WMMMDM

2.13

-7.68

-5.55
16 WMMMDI

1.9

-7.44

-5.54
17 WWMEDI

1.76

-7.3

-5.54
18 WWMQDM

2.16

-7.66

-5.5
19 WIMQDM

2.22

-7.72

-5.5
20 WIMMDI

1.64

-7.07

-5.43
21 WWMMDM

1.82

-7.23

-5.41
22 WIMEDM

1.88

-7.28

-5.4
23 WMMQFM

1.86

-7.21

-5.35
24 WMMQDM

2.72

-8.04

-5.32
25 WIMQDI

1.87

-7.07

-5.2
26 WMMQFI

3.13

-8.15

-5.02
27 MWMQDI

3.07

-8.08

-5.01
28 WMMEDI

2.07

-7.04

-4.97
29 WWMMFI

3.83

-7.9

-4.07
30 WMMQDI

3.72

-6.76

-3.04

 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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