Predicted ligand sequences (modelled structure)


ADAN-name: BEM1-D2_1GCQ-18.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
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    

(Help)

Intraclash 3.885 ΔGbinding 0.134
TOTAL
 4.019
Backbone Hb 0.000 Cis_bond 0.000
Sidechain Hb 0.000 Torsional clash 0.563
Van der Waals -3.819 Backbone clash 1.071
Electrostatics 0.093 Helix dipole 0.000
Solvation Polar 3.453 Water bridges 0.000
Solvation Hyd -5.910 Disulfide 0.000
VdW clashes 2.617 Electrost. Kon 0.067
Entropy sc 0.240 Part.cov.bonds 0.000
Entropy mc

2.829

 ΔGstability

61.934
       

Predicted ligand sequences for model [BEM1-D2_1GCQ-18.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_1GCQ-18.PDB  

(data)
# Predicted Sequences Value Calculate
1 FPPLNSRRWY 0.0
2 WPPLNSRRWY 0.06
3 FPPLNSIRWY 0.08
4 FPPLRSRRWY 0.1
5 FPKLNSRRWY 0.1
6 FPPLNSHRWY 0.12
7 WPPLNSIRWY 0.14
8 FPPMNSRRWY 0.14
9 WPPLRSRRWY 0.16
10 WPKLNSRRWY 0.16
11 FPFLNSRRWY 0.16
12 FPKLNSIRWY 0.18
13 FPPLRSIRWY 0.18
14 WPPLNSHRWY 0.18
15 FPKLRSRRWY 0.2
16 WPPMNSRRWY 0.2
17 FPPLRSHRWY 0.22
18 WPFLNSRRWY 0.22
19 FPKLNSHRWY 0.22
20 FPPMNSIRWY 0.23
21 WPPLRSIRWY 0.24
22 FPPMRSRRWY 0.24
23 FPFLNSIRWY 0.24
24 WPKLNSIRWY 0.24
25 FPKMNSRRWY 0.24
26 FPPLNGRRWY 0.26
27 WPKLRSRRWY 0.26
28 FPFLRSRRWY 0.26
29 FPPMNSHRWY 0.27
30 WPPLRSHRWY 0.28
31 WPKLNSHRWY 0.28
32 FPKLRSIRWY 0.28
33 FPFLNSHRWY 0.28
34 WPPMNSIRWY 0.29
35 WPKMNSRRWY 0.3
36 WPPMRSRRWY 0.3
37 WPFLNSIRWY 0.3
38 FPFMNSRRWY 0.3
39 WPPLNGRRWY 0.32
40 WPFLRSRRWY 0.32
41 FPKLRSHRWY 0.32
42 WPPMNSHRWY 0.33
43 FPKMNSIRWY 0.33
44 FPPMRSIRWY 0.33
45 FPPLNGIRWY 0.34
46 WPKLRSIRWY 0.34
47 FPFLRSIRWY 0.34
48 FPKMRSRRWY 0.34
49 WPFLNSHRWY 0.34
50 WPFMNSRRWY 0.36
51 FPPLRGRRWY 0.36
52 FPKLNGRRWY 0.36
53 FPPMRSHRWY 0.36
54 FPKMNSHRWY 0.37
55 FPPLNSRRWW 0.37
56 FPPLNGHRWY 0.38
57 WPKLRSHRWY 0.38
58 FPFLRSHRWY 0.38
59 FPPLPSRRWY 0.39
60 WPKMNSIRWY 0.39
61 WPPMRSIRWY 0.39
62 FPFMNSIRWY 0.39
63 WPFLRSIRWY 0.4
64 WPPLNGIRWY 0.4
65 WPKMRSRRWY 0.4
66 FPPMNGRRWY 0.4
67 FPFMRSRRWY 0.4
68 FPFMNSHRWY 0.42
69 WPKLNGRRWY 0.42
70 FPFLNGRRWY 0.42
71 WPPMRSHRWY 0.42
72 WPPLRGRRWY 0.42
73 WPKMNSHRWY 0.43
74 FPKMRSIRWY 0.43
75 WPPLNSRRWW 0.43
76 WPPLNGHRWY 0.44
77 WPFLRSHRWY 0.44
78 FPPLRGIRWY 0.44
79 FPKLNGIRWY 0.45
80 WPPLPSRRWY 0.45
81 WPFMNSIRWY 0.45
82 FPPLNSIRWW 0.45
83 WPPMNGRRWY 0.46
84 WPFMRSRRWY 0.46
85 FPKLRGRRWY 0.46
86 FPPLRSRRWW 0.47
87 FPKLNSRRWW 0.47
88 FPKMRSHRWY 0.47
89 FPPLPSIRWY 0.48
90 WPFMNSHRWY 0.48
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 FPPLNGRRWY

3.57

-5.81

-2.24
2 WPPLRSIRWY

6.36

-7.66

-1.3
3 WPKLRSRRWY

6.47

-7.47

-1.0
4 WPPLRSHRWY

6.31

-7.31

-1.0
5 WPPLNSHRWY

6.29

-7.29

-1.0
6 FPPLNSRRWY

6.53

-6.99

-0.46
7 WPPLNSIRWY

6.24

-6.64

-0.4
8 FPKLNSIRWY

6.36

-6.59

-0.23
9 FPFLRSRRWY

6.41

-6.64

-0.23
10 FPPLRSIRWY

6.52

-6.72

-0.2
11 FPKLNSRRWY

6.6

-6.77

-0.17
12 FPKLNSHRWY

6.78

-6.66

0.12
13 FPFLNSRRWY

6.67

-6.5

0.17
14 FPPLRSHRWY

6.28

-6.03

0.25
15 FPKLRSRRWY

6.53

-6.24

0.29
16 FPPLRSRRWY

6.73

-6.35

0.38
17 FPPLNSHRWY

6.46

-5.96

0.5
18 FPPMNSIRWY

6.97

-6.47

0.5
19 WPPLRSRRWY

6.93

-6.42

0.51
20 FPPMNSHRWY

6.75

-6.17

0.58
21 FPPLNSIRWY

6.65

-6.05

0.6
22 FPFLNSIRWY

6.72

-6.09

0.63
23 FPPMNSRRWY

6.79

-6.14

0.65
24 WPKLNSRRWY

6.62

-5.96

0.66
25 WPFLNSRRWY

5.75

-4.99

0.76
26 WPKLNSIRWY

7.0

-6.22

0.78
27 WPPMNSRRWY

6.72

-5.93

0.79
28 WPPLNSRRWY

6.59

-5.8

0.79
29 FPKMNSRRWY

7.0

-6.17

0.83
30 FPPMRSRRWY

7.47

-6.38

1.09

 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