Predicted ligand sequences (modelled structure)


ADAN-name: BEM1-D1_JO8-LCK-29.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
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 9.453 ΔGbinding 2.758
TOTAL
 12.211
Backbone Hb 0.000 Cis_bond 0.000
Sidechain Hb 0.000 Torsional clash 0.478
Van der Waals -3.608 Backbone clash 0.000
Electrostatics -0.088 Helix dipole 0.000
Solvation Polar 4.379 Water bridges -0.021
Solvation Hyd -4.694 Disulfide 0.000
VdW clashes 3.281 Electrost. Kon -0.032
Entropy sc 0.392 Part.cov.bonds 0.000
Entropy mc

2.670

 ΔGstability

56.760
       

Predicted ligand sequences for model [BEM1-D1_JO8-LCK-29.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-D1_JO8-LCK-29.PDB  

(data)
# Predicted Sequences Value Calculate
1 RMRPGTKHFH 0.0
2 RMRPGTRHFH 0.01
3 DMRPGTKHFH 0.01
4 RMRPGTPHFH 0.02
5 EMRPGTKHFH 0.02
6 DMRPGTRHFH 0.02
7 RMRPGTKHFR 0.03
8 DMRPGTPHFH 0.03
9 EMRPGTRHFH 0.03
10 RMRPGTRHFR 0.04
11 EMRPGTPHFH 0.04
12 DMRPGTKHFR 0.04
13 EMRPGTKHFR 0.04
14 EMRPGTRHFR 0.05
15 RMRPGTPHFR 0.05
16 DMRPGTRHFR 0.05
17 DMRPGTPHFR 0.06
18 RMRWGTKHFH 0.06
19 RMRMGTKHFH 0.07
20 RMRPGTKRFH 0.07
21 RMRWGTRHFH 0.07
22 RMRPGTKHYH 0.07
23 RMRPGTRHYH 0.07
24 EMRPGTPHFR 0.07
25 RMRWGTPHFH 0.08
26 DMRPGTKHYH 0.08
27 RMRMGTRHFH 0.08
28 RMRPGTRRFH 0.08
29 DMRWGTKHFH 0.08
30 EMRWGTKHFH 0.08
31 DMRPGTKRFH 0.08
32 EMRPGTKHYH 0.08
33 EMRMGTKHFH 0.09
34 DMRWGTRHFH 0.09
35 RMRWGTKHFR 0.09
36 EMRPGTRHYH 0.09
37 EMRWGTRHFH 0.09
38 RMRPGTKHYR 0.09
39 RMRPGTPHYH 0.09
40 DMRMGTKHFH 0.09
41 EMRPGTKRFH 0.09
42 RMRPGTPRFH 0.09
43 DMRPGTRHYH 0.09
44 RMRMGTKHFR 0.1
45 DMRPGTKHYR 0.1
46 DMRPGTPHYH 0.1
47 RMRPGTKRFR 0.1
48 RMRMGTPHFH 0.1
49 EMRMGTRHFH 0.1
50 RMRWGTRHFR 0.1
51 DMRWGTKHFR 0.1
52 DMRPGTRRFH 0.1
53 RMRPGTRHYR 0.1
54 EMRPGTPHYH 0.1
55 DMRMGTRHFH 0.1
56 EMRPGTRRFH 0.1
57 EMRWGTPHFH 0.1
58 DMRWGTPHFH 0.1
59 RMRWGTPHFR 0.11
60 EMRPGTPRFH 0.11
61 RMRMGTRHFR 0.11
62 DMRWGTRHFR 0.11
63 RMRPGTRRFR 0.11
64 DMRMGTPHFH 0.11
65 EMRPGTKHYR 0.11
66 RMRPGTPHYR 0.11
67 DMRMGTKHFR 0.11
68 EMRWGTKHFR 0.11
69 EMRMGTPHFH 0.11
70 DMRPGTPRFH 0.11
71 DMRPGTKRFR 0.11
72 DMRPGTRHYR 0.11
73 EMRPGTRHYR 0.12
74 EMRMGTKHFR 0.12
75 EMRWGTRHFR 0.12
76 DMRPGTRRFR 0.12
77 DMRMGTRHFR 0.12
78 EMRPGTKRFR 0.12
79 RMRMGTPHFR 0.12
80 RMRPGTPRFR 0.12
81 DMRWGTPHFR 0.12
82 DMRPGTPHYR 0.13
83 EMRMGTRHFR 0.13
84 DMRMGTPHFR 0.13
85 RMRPGTKMFH 0.13
86 EMRPGTPHYR 0.13
87 EMRPGTRRFR 0.13
88 RMRWGTKHYH 0.13
89 DMRPGTPRFR 0.13
90 EMRWGTPHFR 0.13
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 RMRPGTRHFR

5.92

-8.26

-2.34
2 DMRPGTKHFR

5.65

-7.73

-2.08
3 DMRPGTKHFH

5.94

-7.99

-2.05
4 DMRPGTPHFH

6.63

-8.52

-1.89
5 EMRWGTKHFH

5.73

-7.58

-1.85
6 DMRPGTPHFR

6.77

-8.45

-1.68
7 RMRPGTPHFH

6.22

-7.78

-1.56
8 EMRPGTRHFR

6.3

-7.85

-1.55
9 RMRWGTRHFH

6.29

-7.83

-1.54
10 EMRPGTKHFR

6.39

-7.92

-1.53
11 RMRWGTKHFH

5.83

-7.34

-1.51
12 EMRPGTPHFR

7.16

-8.63

-1.47
13 DMRWGTKHFH

6.29

-7.75

-1.46
14 EMRPGTKHFH

6.38

-7.79

-1.41
15 RMRPGTRRFH

6.22

-7.53

-1.31
16 RMRWGTPHFH

6.51

-7.81

-1.3
17 RMRMGTRHFH

7.38

-8.56

-1.18
18 RMRPGTRHYH

5.88

-6.92

-1.04
19 DMRPGTRHFR

6.36

-7.37

-1.01
20 EMRPGTRHFH

6.48

-7.41

-0.93
21 RMRPGTKHFH

5.69

-6.52

-0.83
22 RMRPGTKHYH

6.54

-7.36

-0.82
23 RMRPGTPHFR

6.76

-7.54

-0.78
24 RMRPGTKHFR

6.75

-7.46

-0.71
25 DMRPGTRHFH

6.38

-7.03

-0.65
26 EMRPGTPHFH

6.44

-6.86

-0.42
27 RMRMGTKHFH

6.73

-6.65

0.08
28 RMRPGTRHFH

7.5

-7.27

0.23
29 RMRPGTKRFH

7.18

-6.67

0.51
30 DMRPGTKHYH

6.89

-6.13

0.76

 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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