Predicted ligand sequences


ADAN-name: 1R1P2.PDB (view again the scoring matrix)

PDB name: [1R1P.PDB]

Wild-type ligand sequence and binding properties                 (Help)

WT D D y V N V
position 1 2 3 4 5 6
poly-Ala A A
y
 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 5.393 ΔGbinding -17.760
TOTAL
 -12.367
Backbone Hb -4.080 Cis_bond 0.000
Sidechain Hb -7.100 Torsional clash 0.070
Van der Waals -9.260 Backbone clash 1.210
Electrostatics -6.180 Helix dipole -0.330
Solvation Polar 14.350 Water bridges -0.930
Solvation Hyd -9.760 Disulfide 0.000
VdW clashes 0.310 Electrost. Kon -3.180
Entropy sc 3.340 Part.cov.bonds 0.000
Entropy mc

4.970

 ΔGstability

55.160
       

Predicted ligand sequences for template [1R1P2.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).
 
  1R1P2.PDB  

(data)
# Predicted Sequences Value Calculate
1 yDyyNM 0.0
2 EDyyNM 0.15
3 yDyENM 0.56
4 yGyyNM 0.58
5 yDyyNL 0.64
6 DDyyNM 0.65
7 yWyyNM 0.65
8 yDyyNI 0.67
9 yDyMNM 0.69
10 EDyENM 0.7
11 EGyyNM 0.73
12 yEyyNM 0.75
13 EDyyNL 0.79
14 EWyyNM 0.8
15 EDyyNI 0.81
16 EDyMNM 0.83
17 EEyyNM 0.9
18 yGyENM 1.14
19 yDyENL 1.19
20 yWyENM 1.21
21 DDyENM 1.21
22 yGyyNL 1.22
23 yDyENI 1.22
24 DGyyNM 1.24
25 yGyyNI 1.25
26 yGyMNM 1.27
27 EGyENM 1.29
28 DDyyNL 1.29
29 yWyyNL 1.29
30 yEyENM 1.3
31 DWyyNM 1.3
32 yWyyNI 1.31
33 DDyyNI 1.32
34 yDyMNL 1.33
35 DDyMNM 1.34
36 EDyENL 1.34
37 yWyMNM 1.34
38 EWyENM 1.35
39 yDyMNI 1.35
40 EDyENI 1.37
41 EGyyNL 1.37
42 yEyyNL 1.39
43 EGyyNI 1.4
44 DEyyNM 1.4
45 yEyyNI 1.41
46 EGyMNM 1.42
47 EWyyNL 1.44
48 yEyMNM 1.44
49 EEyENM 1.45
50 EWyyNI 1.46
51 EDyMNL 1.47
52 EWyMNM 1.48
53 EDyMNI 1.5
54 EEyyNL 1.54
55 EEyyNI 1.56
56 EEyMNM 1.58
57 yGyENL 1.78
58 DGyENM 1.79
59 yGyENI 1.81
60 yWyENL 1.84
61 DDyENL 1.85
62 DWyENM 1.86
63 yWyENI 1.87
64 DDyENI 1.87
65 DGyyNL 1.88
66 DGyyNI 1.9
67 yGyMNL 1.91
68 DGyMNM 1.92
69 EGyENL 1.93
70 yEyENL 1.94
71 DWyyNL 1.94
72 yGyMNI 1.94
73 EGyENI 1.95
74 DEyENM 1.96
75 yEyENI 1.97
76 DWyyNI 1.97
77 DDyMNL 1.98
78 yWyMNL 1.98
79 EWyENL 1.99
80 DWyMNM 1.99
81 DDyMNI 2.0
82 yWyMNI 2.0
83 EWyENI 2.02
84 DEyyNL 2.04
85 EGyMNL 2.06
86 DEyyNI 2.06
87 yEyMNL 2.08
88 EEyENL 2.09
89 DEyMNM 2.09
90 EGyMNI 2.09
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 yDyENL

2.95

-21.79

-18.84
2 yWyyNM

3.15

-21.0

-17.85
3 yDyyNM

3.2

-21.01

-17.81
4 yGyyNI

2.69

-20.33

-17.64
5 DDyyNL

3.03

-20.44

-17.41
6 yDyMNM

3.21

-20.47

-17.26
7 EDyENM

2.94

-20.1

-17.16
8 yEyyNM

2.99

-20.08

-17.09
9 EDyyNL

3.01

-19.92

-16.91
10 yDyENM

2.85

-19.67

-16.82
11 yDyyNI

3.79

-20.57

-16.78
12 DGyyNM

2.32

-18.97

-16.65
13 yEyENM

2.93

-19.26

-16.33
14 EWyyNM

3.08

-19.4

-16.32
15 EEyyNM

3.07

-19.37

-16.3
16 EGyyNM

2.49

-18.76

-16.27
17 yGyENM

2.14

-18.38

-16.24
18 yWyyNL

3.96

-19.82

-15.86
19 yDyENI

3.01

-18.83

-15.82
20 yDyyNL

2.87

-18.64

-15.77
21 EGyENM

2.26

-18.0

-15.74
22 EDyyNI

3.1

-18.76

-15.66
23 EDyyNM

2.94

-18.39

-15.45
24 yGyyNM

3.19

-18.55

-15.36
25 EDyMNM

3.03

-18.29

-15.26
26 yWyENM

2.71

-17.96

-15.25
27 DDyENM

4.56

-19.6

-15.04
28 yGyMNM

2.03

-16.75

-14.72
29 yGyyNL

2.28

-16.99

-14.71
30 DDyyNM

3.26

-17.89

-14.63

 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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