Predicted ligand sequences (modelled structure)


ADAN-name: BEM1-D1_JO8-LCK-25.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
poly-Ala 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 11.832 ΔGbinding -0.362
TOTAL
 11.470
Backbone Hb -0.638 Cis_bond 0.000
Sidechain Hb -0.638 Torsional clash 0.447
Van der Waals -4.042 Backbone clash 0.049
Electrostatics -0.088 Helix dipole 0.000
Solvation Polar 4.157 Water bridges -0.024
Solvation Hyd -5.632 Disulfide 0.000
VdW clashes 2.881 Electrost. Kon -0.146
Entropy sc 0.456 Part.cov.bonds 0.000
Entropy mc

2.904

 ΔGstability

52.427
       

Predicted ligand sequences for model [BEM1-D1_JO8-LCK-25.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-25.PDB  

(data)
# Predicted Sequences Value Calculate
1 RFPPGREPR 0.0
2 RFPPGRPPR 0.06
3 RFPPGRDPR 0.07
4 RFPPGREIR 0.07
5 RFPPGRPIR 0.12
6 RFPPGRDIR 0.13
7 RRPPGREPR 0.17
8 RRPPGRPPR 0.22
9 RRPPGREIR 0.23
10 RRPPGRDPR 0.23
11 KFPPGREPR 0.27
12 HFPPGREPR 0.27
13 RFPPGREPN 0.29
14 RRPPGRPIR 0.29
15 RRPPGRDIR 0.3
16 HFPPGRPPR 0.32
17 HFPPGREIR 0.33
18 KFPPGRPPR 0.33
19 HFPPGRDPR 0.33
20 KFPPGRDPR 0.34
21 KFPPGREIR 0.34
22 RFPPGRPPN 0.35
23 RFPPGRDPN 0.36
24 RFPPGREIN 0.36
25 RFPKGREPR 0.39
26 KFPPGRPIR 0.39
27 HFPPGRPIR 0.39
28 HFPPGRDIR 0.4
29 RFPPGRPIN 0.41
30 KFPPGRDIR 0.41
31 RYPPGREPR 0.41
32 RFPFGREPR 0.42
33 RFPPGRDIN 0.42
34 HRPPGREPR 0.43
35 KRPPGREPR 0.44
36 RFPKGRPPR 0.44
37 RFPKGREIR 0.45
38 RFPKGRDPR 0.45
39 RRPPGREPN 0.46
40 RYPPGRPPR 0.46
41 RYPPGREIR 0.47
42 RFPFGRPPR 0.47
43 RYPPGRDPR 0.47
44 RFPFGREIR 0.48
45 RFPFGRDPR 0.48
46 KRPPGRPPR 0.49
47 HRPPGRPPR 0.49
48 HRPPGREIR 0.5
49 HRPPGRDPR 0.5
50 KRPPGREIR 0.5
51 RRPPGRPPN 0.51
52 KRPPGRDPR 0.51
53 RFPKGRPIR 0.51
54 RRPPGREIN 0.52
55 RRPPGRDPN 0.52
56 RFPKGRDIR 0.52
57 RYPPGRPIR 0.53
58 RFPFGRPIR 0.54
59 RYPPGRDIR 0.54
60 RFPFGRDIR 0.55
61 RRPKGREPR 0.55
62 HRPPGRPIR 0.55
63 KFPPGREPN 0.56
64 HRPPGRDIR 0.56
65 HFPPGREPN 0.56
66 KRPPGRPIR 0.56
67 KRPPGRDIR 0.57
68 RRPFGREPR 0.58
69 RRPPGRPIN 0.58
70 RRPPGRDIN 0.59
71 RRPKGRPPR 0.61
72 RRPKGREIR 0.61
73 HFPPGRPPN 0.61
74 HFPPGREIN 0.62
75 KFPPGRPPN 0.62
76 RRPKGRDPR 0.62
77 HFPPGRDPN 0.62
78 KFPPGRDPN 0.63
79 KFPPGREIN 0.63
80 RRPFGRPPR 0.64
81 RRPFGRDPR 0.65
82 RRPFGREIR 0.65
83 HFPKGREPR 0.65
84 KFPKGREPR 0.66
85 HYPPGREPR 0.67
86 RRPKGRPIR 0.67
87 RRPKGRDIR 0.68
88 KYPPGREPR 0.68
89 RFPKGREPN 0.68
90 HFPFGREPR 0.68
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 KFPPGRPPR

4.52

-5.83

-1.31
2 RFPPGRPPR

6.03

-7.26

-1.23
3 HFPPGRPPR

4.86

-6.01

-1.15
4 KFPPGRDPR

4.53

-5.61

-1.08
5 KFPPGRPIR

7.59

-8.63

-1.04
6 RFPKGREPR

4.47

-5.48

-1.01
7 RFPPGREPN

4.91

-5.55

-0.64
8 HFPPGRDPR

4.74

-5.2

-0.46
9 KFPPGREPR

5.7

-6.15

-0.45
10 KFPPGRDIR

7.63

-7.93

-0.3
11 HFPPGREPR

4.98

-5.24

-0.26
12 HFPPGREIR

8.34

-8.58

-0.24
13 RFPPGRPIR

7.48

-7.72

-0.24
14 RFPPGREPR

5.0

-5.12

-0.12
15 RFPPGRPPN

4.99

-4.78

0.21
16 RFPPGRDPR

5.31

-5.1

0.21
17 RFPPGRDPN

4.85

-4.4

0.45
18 RFPPGRDIR

8.56

-8.09

0.47
19 RFPPGREIR

8.46

-7.95

0.51
20 RRPPGRPPR

6.78

-5.67

1.11
21 KFPPGREIR

7.5

-5.89

1.61
22 RRPPGRDPR

6.96

-5.34

1.62
23 HFPPGRPIR

9.02

-7.34

1.68
24 HFPPGRDIR

8.71

-7.03

1.68
25 RRPPGREPR

7.51

-5.19

2.32
26 RFPPGRPIN

8.23

-5.9

2.33
27 RRPPGREIR

10.57

-7.91

2.66
28 RRPPGRPIR

11.31

-8.59

2.72
29 RFPPGREIN

8.3

-5.18

3.12
30 RRPPGRDIR

10.65

-5.87

4.78

 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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