Predicted ligand sequences (modelled structure)


ADAN-name: BEM1-D1_JO8-LCK-23.PDB (view again the scoring matrix)

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

position 1 2 3 4 5 6 7
poly-Ala
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    

(Help)

Intraclash 9.155 ΔGbinding 0.065
TOTAL
 9.220
Backbone Hb -0.638 Cis_bond 0.000
Sidechain Hb -0.637 Torsional clash 0.368
Van der Waals -2.127 Backbone clash 0.000
Electrostatics -0.201 Helix dipole 0.000
Solvation Polar 2.826 Water bridges 0.000
Solvation Hyd -2.846 Disulfide 0.000
VdW clashes 1.328 Electrost. Kon -0.218
Entropy sc 0.598 Part.cov.bonds 0.000
Entropy mc

1.613

 ΔGstability

52.751
       

Predicted ligand sequences for model [BEM1-D1_JO8-LCK-23.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-23.PDB  

(data)
# Predicted Sequences Value Calculate
1 RPWKPRM 0.0
2 RPWKPRF 0.04
3 WPWKPRM 0.11
4 RPWKERM 0.12
5 RRWKPRM 0.14
6 WPWKPRF 0.15
7 RPWKERF 0.16
8 RRWKPRF 0.18
9 WPWKERM 0.24
10 WRWKPRM 0.25
11 RPWKPRR 0.26
12 RPWKKRM 0.26
13 WPWKERF 0.27
14 RRWKERM 0.27
15 RKWKPRM 0.27
16 WRWKPRF 0.29
17 RPWKKRF 0.29
18 RPWHPRM 0.29
19 RRWKERF 0.3
20 RKWKPRF 0.31
21 RPWHPRF 0.33
22 RPLKPRM 0.35
23 WPWKKRM 0.37
24 WPWKPRR 0.38
25 WKWKPRM 0.38
26 WRWKERM 0.38
27 RPLKPRF 0.39
28 RPWKERR 0.39
29 RKWKERM 0.4
30 RRWKKRM 0.4
31 WPWKKRF 0.4
32 WPWHPRM 0.4
33 RRWKPRR 0.41
34 WRWKERF 0.41
35 WKWKPRF 0.42
36 RPWHERM 0.42
37 RKWKERF 0.43
38 RRWKKRF 0.43
39 RRWHPRM 0.43
40 WPWHPRF 0.44
41 RPWHERF 0.45
42 WPLKPRM 0.46
43 RRWHPRF 0.47
44 RPLKERM 0.48
45 WPWKERR 0.5
46 RRLKPRM 0.5
47 WPLKPRF 0.5
48 WKWKERM 0.51
49 WRWKKRM 0.51
50 WRWKPRR 0.52
51 RPLKERF 0.52
52 RPWKKRR 0.52
53 WPWHERM 0.53
54 RRLKPRF 0.53
55 RRWKERR 0.53
56 RKWKKRM 0.53
57 RKWKPRR 0.54
58 WRWHPRM 0.54
59 WRWKKRF 0.54
60 WKWKERF 0.55
61 RPWHPRR 0.55
62 RPWHKRM 0.55
63 RKWHPRM 0.56
64 WPWHERF 0.56
65 RKWKKRF 0.56
66 RRWHERM 0.56
67 WRWHPRF 0.58
68 RPWHKRF 0.58
69 WPLKERM 0.59
70 RRWHERF 0.59
71 RKWHPRF 0.6
72 WRLKPRM 0.61
73 RPLKKRM 0.61
74 RPLKPRR 0.62
75 RRLKERM 0.62
76 WPWKKRR 0.63
77 WPLKERF 0.63
78 RKLKPRM 0.63
79 WKWKKRM 0.64
80 WRLKPRF 0.64
81 WRWKERR 0.64
82 RPLHPRM 0.65
83 WKWKPRR 0.65
84 RPLKKRF 0.65
85 RKWKERR 0.66
86 WPWHKRM 0.66
87 RRWKKRR 0.66
88 RKLKPRF 0.66
89 RRLKERF 0.66
90 WRWHERM 0.67
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 RRWKERM

6.05

-5.56

0.49
2 RRWKPRF

5.98

-5.29

0.69
3 RPWKPRF

5.38

-4.51

0.87
4 RPWKERM

6.33

-5.34

0.99
5 RPLKPRF

6.42

-5.31

1.11
6 RPWKERF

6.51

-5.35

1.16
7 RPWHPRF

7.04

-5.87

1.17
8 RPWKKRF

6.59

-5.15

1.44
9 RPWKPRM

6.41

-4.95

1.46
10 RRWKKRM

6.44

-4.87

1.57
11 WPWKERM

6.41

-4.75

1.66
12 RKWKPRF

6.49

-4.82

1.67
13 RPWKPRR

6.82

-5.1

1.72
14 RRWKERF

6.67

-4.8

1.87
15 RKWKPRM

7.3

-5.37

1.93
16 WPWKPRF

6.81

-4.85

1.96
17 WRWKPRF

6.61

-4.56

2.05
18 RPLKPRM

7.27

-5.2

2.07
19 WKWKPRM

6.54

-4.46

2.08
20 WPWKPRR

6.71

-4.57

2.14
21 WPWKERF

6.51

-4.36

2.15
22 RKWKERM

6.89

-4.57

2.32
23 RRWKPRM

7.31

-4.98

2.33
24 RPWKERR

7.46

-5.08

2.38
25 WPWKKRM

8.0

-5.6

2.4
26 WRWKPRM

6.99

-4.51

2.48
27 WPWKPRM

7.14

-4.45

2.69
28 RPWKKRM

7.97

-4.53

3.44
29 RPWHPRM

7.84

-3.84

4.0
30 WRWKERM

8.49

-4.15

4.34

 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.

  Comments or questions on the site? Send a mail to adandatabase@umh.es                                                             DISCLAIMER