Predicted ligand sequences (modelled structure)


ADAN-name: BEM1-D2_1SEM-19.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
G
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 7.398 ΔGbinding -0.803
TOTAL
 6.595
Backbone Hb -0.637 Cis_bond 0.000
Sidechain Hb -0.638 Torsional clash 0.468
Van der Waals -4.931 Backbone clash 0.070
Electrostatics 0.091 Helix dipole 0.000
Solvation Polar 5.064 Water bridges -0.003
Solvation Hyd -7.475 Disulfide 0.000
VdW clashes 2.430 Electrost. Kon -0.006
Entropy sc 0.943 Part.cov.bonds 0.000
Entropy mc

3.890

 ΔGstability

55.878
       

Predicted ligand sequences for model [BEM1-D2_1SEM-19.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-19.PDB  

(data)
# Predicted Sequences Value Calculate
1 IPSRFGWSF 0.0
2 IPSRFGRSF 0.05
3 KPSRFGWSF 0.1
4 IPSRFGWWF 0.1
5 KPSRFGRSF 0.15
6 IPSRFGRWF 0.15
7 IPSRFGWNF 0.16
8 KPSRFGWWF 0.2
9 IPSRFGRNF 0.21
10 KPSRFGRWF 0.25
11 IPSRYGWSF 0.27
12 KPSRFGWNF 0.27
13 IKSRFGWSF 0.27
14 IPRRFGWSF 0.3
15 IKSRFGRSF 0.32
16 IPSRYGRSF 0.32
17 KPSRFGRNF 0.32
18 IPRRFGRSF 0.35
19 IPSRYGWWF 0.36
20 KKSRFGWSF 0.37
21 IKSRFGWWF 0.37
22 KPSRYGWSF 0.37
23 MPSRFGWSF 0.4
24 IPRRFGWWF 0.4
25 IPFRFGWSF 0.41
26 KPRRFGWSF 0.41
27 KPSRYGRSF 0.42
28 IKSRFGRWF 0.42
29 KKSRFGRSF 0.42
30 IPSRYGRWF 0.42
31 IKSRFGWNF 0.43
32 IPSRYGWNF 0.43
33 MPSRFGRSF 0.45
34 IPRRFGRWF 0.45
35 IPFRFGRSF 0.46
36 KPRRFGRSF 0.46
37 KKSRFGWWF 0.47
38 IPRRFGWNF 0.47
39 KPSRYGWWF 0.47
40 IPSRYGRNF 0.48
41 IKSRFGRNF 0.48
42 IPSRWGWSF 0.49
43 MPSRFGWWF 0.5
44 IPFRFGWWF 0.51
45 KPRRFGWWF 0.51
46 KPFRFGWSF 0.51
47 KKSRFGRWF 0.52
48 IPRRFGRNF 0.52
49 KPSRYGRWF 0.52
50 IKSRYGWSF 0.53
51 KPSRYGWNF 0.53
52 KKSRFGWNF 0.54
53 IPSRWGRSF 0.54
54 MPSRFGRWF 0.55
55 KPFRFGRSF 0.56
56 KPRRFGRWF 0.56
57 MPSRFGWNF 0.56
58 IPFRFGRWF 0.56
59 IKRRFGWSF 0.57
60 IPFRFGWNF 0.57
61 KPRRFGWNF 0.57
62 IPRRYGWSF 0.57
63 KPSRYGRNF 0.58
64 KKSRFGRNF 0.59
65 IPSRWGWWF 0.59
66 IKSRYGRSF 0.59
67 KPSRWGWSF 0.6
68 MPSRFGRNF 0.61
69 KPFRFGWWF 0.61
70 KPRRFGRNF 0.62
71 IPRRYGRSF 0.62
72 IPFRFGRNF 0.62
73 IKRRFGRSF 0.62
74 IKSRYGWWF 0.63
75 IPSRWGRWF 0.64
76 KKSRYGWSF 0.64
77 KPSRWGRSF 0.65
78 IPSRWGWNF 0.66
79 KPFRFGRWF 0.66
80 MPSRYGWSF 0.66
81 IPFRYGWSF 0.67
82 IPRRYGWWF 0.67
83 MKSRFGWSF 0.67
84 KPRRYGWSF 0.67
85 IKRRFGWWF 0.67
86 IKSRYGRWF 0.68
87 KKRRFGWSF 0.68
88 IKFRFGWSF 0.68
89 KPFRFGWNF 0.68
90 KPSRWGWWF 0.69
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 IKSRFGRSF

3.81

-9.79

-5.98
2 IPRRFGRSF

4.03

-9.93

-5.9
3 IPSRYGRSF

3.93

-9.43

-5.5
4 KPRRFGWSF

3.45

-8.65

-5.2
5 KPSRFGRNF

4.33

-9.43

-5.1
6 KKSRFGRSF

4.23

-9.28

-5.05
7 IPSRFGRWF

3.81

-8.83

-5.02
8 MPSRFGWSF

3.38

-8.39

-5.01
9 KPSRYGWSF

3.6

-8.36

-4.76
10 IPSRFGRNF

4.56

-9.28

-4.72
11 KPSRFGRSF

3.51

-8.13

-4.62
12 IPSRYGRWF

4.2

-8.77

-4.57
13 KPSRYGRSF

4.11

-8.54

-4.43
14 IPFRFGWSF

4.1

-8.33

-4.23
15 KPSRFGWNF

3.84

-7.99

-4.15
16 IPSRFGRSF

4.74

-8.82

-4.08
17 KPSRFGWWF

3.78

-7.48

-3.7
18 KPSRFGRWF

4.49

-8.1

-3.61
19 IPSRFGWNF

4.58

-7.94

-3.36
20 IPSRFGWWF

4.01

-7.36

-3.35
21 IKSRFGRWF

4.19

-7.47

-3.28
22 IPRRFGWWF

4.18

-7.43

-3.25
23 IPSRFGWSF

4.12

-7.31

-3.19
24 KPSRFGWSF

4.12

-7.0

-2.88
25 IKSRFGWSF

4.14

-6.87

-2.73
26 IKSRFGWWF

4.12

-6.41

-2.29
27 KKSRFGWSF

4.48

-6.72

-2.24
28 IPRRFGWSF

3.87

-5.64

-1.77
29 IPSRYGWSF

4.02

-4.94

-0.92
30 IPSRYGWWF

3.42

-4.05

-0.63

 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.

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