Predicted ligand sequences (modelled structure)


ADAN-name: BEM1-D2_1SEM-21.PDB (view again the scoring matrix)

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

position 1 2 3 4 5 6 7 8 9 10
poly-Ala
A
A
A
A
 G
G
 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 1.220 ΔGbinding -2.012
TOTAL
 -0.792
Backbone Hb -2.413 Cis_bond 0.000
Sidechain Hb -2.413 Torsional clash 0.174
Van der Waals -2.658 Backbone clash 0.093
Electrostatics -0.200 Helix dipole 0.000
Solvation Polar 3.968 Water bridges -0.087
Solvation Hyd -3.714 Disulfide 0.000
VdW clashes 0.430 Electrost. Kon -0.284
Entropy sc 2.234 Part.cov.bonds 0.000
Entropy mc

2.949

 ΔGstability

51.353
       

Predicted ligand sequences for model [BEM1-D2_1SEM-21.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).
 
  BEM1-D2_1SEM-21.PDB  

(data)
# Predicted Sequences Value Calculate
1 EEKMHRPMMR 0.0
2 EERMHRPMMR 0.04
3 EEKMGRPMMR 0.05
4 EERMGRPMMR 0.09
5 EEKMRRPMMR 0.15
6 EERMRRPMMR 0.19
7 EEKMHRPRMR 0.27
8 EEKMHRPTMR 0.29
9 EEKRHRPMMR 0.29
10 EERMHRPRMR 0.31
11 EEKMGRPRMR 0.32
12 EERMHRPTMR 0.33
13 EEKMGRPTMR 0.34
14 EERRHRPMMR 0.34
15 EEKRGRPMMR 0.35
16 EERMGRPRMR 0.36
17 EEKMHRPMFR 0.37
18 EERMGRPTMR 0.38
19 EERRGRPMMR 0.39
20 EEKMHRTMMR 0.39
21 EERMHRPMFR 0.41
22 EEKMGRPMFR 0.42
23 EEKMRRPRMR 0.42
24 EERMHRTMMR 0.43
25 EEKMGRTMMR 0.44
26 EEKMRRPTMR 0.44
27 EEKRRRPMMR 0.45
28 EEKMHRPMLR 0.45
29 EERMGRPMFR 0.46
30 EERMRRPRMR 0.46
31 EERMGRTMMR 0.48
32 EERMRRPTMR 0.48
33 EERMHRPMLR 0.49
34 EERRRRPMMR 0.49
35 EEKMHRQMMR 0.49
36 EEKMGRPMLR 0.51
37 EEKMRRPMFR 0.52
38 EERMHRQMMR 0.53
39 EEKMGRQMMR 0.54
40 EEKMRRTMMR 0.54
41 EERMGRPMLR 0.55
42 EEKRHRPRMR 0.56
43 EERMRRPMFR 0.56
44 EERMRRTMMR 0.58
45 EEKRHRPTMR 0.58
46 EERMGRQMMR 0.59
47 EEKMRRPMLR 0.6
48 EERRHRPRMR 0.6
49 EEKRGRPRMR 0.61
50 EERRHRPTMR 0.62
51 EEKRGRPTMR 0.63
52 EEKMHRPRFR 0.64
53 EEKMRRQMMR 0.64
54 EERMRRPMLR 0.65
55 EEKMHRPTFR 0.65
56 EEKMHRTRMR 0.66
57 EERRGRPRMR 0.66
58 EEKRHRPMFR 0.66
59 EERRGRPTMR 0.67
60 EEKMHRTTMR 0.68
61 EERMHRPRFR 0.68
62 EEKMGRPRFR 0.69
63 EEKRHRTMMR 0.69
64 EERMHRPTFR 0.69
65 EERMRRQMMR 0.69
66 EEKMGRPTFR 0.7
67 EERMHRTRMR 0.7
68 EERRHRPMFR 0.7
69 EEKRRRPRMR 0.71
70 EEKRGRPMFR 0.71
71 EEKMGRTRMR 0.71
72 EEKMHRPRLR 0.72
73 EERMHRTTMR 0.72
74 EEKRRRPTMR 0.73
75 EEKMGRTTMR 0.73
76 EERMGRPRFR 0.73
77 EERRHRTMMR 0.73
78 EEKMHRPTLR 0.74
79 EEKRGRTMMR 0.74
80 EEKRHRPMLR 0.75
81 EERMGRTRMR 0.75
82 EERMGRPTFR 0.75
83 EERRGRPMFR 0.75
84 EEKMHRQRMR 0.76
85 EEKMHRTMFR 0.76
86 EERMHRPRLR 0.76
87 EERRRRPRMR 0.76
88 EERRRRPTMR 0.77
89 EERMGRTTMR 0.77
90 EEKMGRPRLR 0.77
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 EEKMGRPTMR

2.61

-11.24

-8.63
2 EEKMGRTMMR

2.08

-10.11

-8.03
3 EEKRGRPMMR

2.27

-10.15

-7.88
4 EEKMGRPRMR

2.3

-10.11

-7.81
5 EEKMGRPMMR

2.23

-9.94

-7.71
6 EERMGRPTMR

2.88

-10.54

-7.66
7 EERMGRPMMR

2.55

-10.18

-7.63
8 EERMGRPRMR

2.53

-10.1

-7.57
9 EEKMHRTMMR

3.9

-11.46

-7.56
10 EEKMRRPTMR

4.51

-11.71

-7.2
11 EEKMGRPMFR

2.06

-9.24

-7.18
12 EERMGRPMFR

2.58

-9.57

-6.99
13 EERRGRPMMR

2.23

-9.18

-6.95
14 EEKMRRPMMR

4.04

-10.8

-6.76
15 EEKMHRPTMR

4.31

-11.03

-6.72
16 EERMHRPTMR

4.15

-10.77

-6.62
17 EERMHRPMMR

4.3

-10.45

-6.15
18 EERMHRTMMR

4.49

-10.52

-6.03
19 EERMHRPMFR

3.74

-9.48

-5.74
20 EERMRRPMMR

4.09

-9.76

-5.67
21 EEKRHRPMMR

4.77

-10.2

-5.43
22 EERMRRPRMR

5.21

-10.47

-5.26
23 EEKRRRPMMR

4.01

-9.21

-5.2
24 EEKMHRPMLR

3.71

-8.91

-5.2
25 EEKMHRPMFR

3.81

-8.98

-5.17
26 EEKMHRPMMR

3.88

-9.02

-5.14
27 EEKMHRPRMR

3.87

-8.68

-4.81
28 EERMHRPRMR

5.59

-10.32

-4.73
29 EERRHRPMMR

4.2

-8.92

-4.72
30 EEKMRRPRMR

4.88

-9.53

-4.65

 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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