Predicted ligand sequences (modelled structure)


ADAN-name: BEM1-D2_1SEM-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    

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Intraclash 4.558 ΔGbinding 0.869
TOTAL
 5.427
Backbone Hb 0.000 Cis_bond 0.000
Sidechain Hb 0.000 Torsional clash 0.690
Van der Waals -3.946 Backbone clash 1.231
Electrostatics 0.083 Helix dipole 0.000
Solvation Polar 3.500 Water bridges -0.002
Solvation Hyd -6.088 Disulfide 0.000
VdW clashes 3.380 Electrost. Kon 0.066
Entropy sc 0.375 Part.cov.bonds 0.000
Entropy mc

2.813

 ΔGstability

50.457
       

Predicted ligand sequences for model [BEM1-D2_1SEM-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_1SEM-18.PDB  

(data)
# Predicted Sequences Value Calculate
1 RWPLNSRMYY 0.0
2 FWPLNSRMYY 0.01
3 RWPLNSIMYY 0.03
4 FWPLNSIMYY 0.04
5 RWPMNSRMYY 0.05
6 FWPMNSRMYY 0.06
7 RWPMNSIMYY 0.08
8 FWPMNSIMYY 0.09
9 RWPLRSRMYY 0.12
10 FWPLRSRMYY 0.13
11 RWPLRSIMYY 0.15
12 FWPLRSIMYY 0.16
13 RWPMRSRMYY 0.17
14 FWPMRSRMYY 0.17
15 RWPMRSIMYY 0.2
16 FWPMRSIMYY 0.21
17 RWPLNSRMFY 0.24
18 FWPLNSRMFY 0.25
19 RWRLNSRMYY 0.26
20 RWLLNSRMYY 0.26
21 RWPLNSIMFY 0.27
22 FWLLNSRMYY 0.27
23 RWPLNGRMYY 0.27
24 FWRLNSRMYY 0.27
25 RWPLNSRLYY 0.28
26 FWPLNGRMYY 0.28
27 FWPLNSRLYY 0.28
28 FWPLNSIMFY 0.28
29 FWPMNSRMFY 0.29
30 RWPMNSRMFY 0.29
31 RWRLNSIMYY 0.29
32 RWLLNSIMYY 0.29
33 RWRMNSRMYY 0.3
34 FWRLNSIMYY 0.3
35 RWPLNGIMYY 0.3
36 FWLLNSIMYY 0.3
37 FWRMNSRMYY 0.31
38 RWLMNSRMYY 0.31
39 FWPLNGIMYY 0.31
40 RWPLNSILYY 0.31
41 RWPMNSRLYY 0.32
42 FWPLNSILYY 0.32
43 RWPMNSIMFY 0.32
44 RWPMNGRMYY 0.32
45 FWLMNSRMYY 0.32
46 FWPMNSRLYY 0.33
47 FWPMNGRMYY 0.33
48 FWPMNSIMFY 0.33
49 RWLMNSIMYY 0.34
50 RWPINSRMYY 0.34
51 RWRMNSIMYY 0.34
52 RWPMNGIMYY 0.35
53 FWLMNSIMYY 0.35
54 FWPINSRMYY 0.35
55 FWRMNSIMYY 0.35
56 FWPLRSRMFY 0.36
57 FWPMNSILYY 0.36
58 RWPLRSRMFY 0.36
59 FWPMNGIMYY 0.36
60 RWPMNSILYY 0.36
61 RWPINSIMYY 0.37
62 RWLLRSRMYY 0.38
63 RWPLKSRMYY 0.38
64 FWRLRSRMYY 0.38
65 RWRLRSRMYY 0.38
66 FWPINSIMYY 0.38
67 FWLLRSRMYY 0.39
68 RWPLRSIMFY 0.39
69 RWPLRSRLYY 0.39
70 RWPLRGRMYY 0.39
71 FWPLKSRMYY 0.39
72 FWPLRSIMFY 0.4
73 RWPMRSRMFY 0.4
74 FWPLRSRLYY 0.4
75 FWPLRGRMYY 0.4
76 RWRLRSIMYY 0.41
77 RWPLKSIMYY 0.41
78 RWLLRSIMYY 0.41
79 FWPMRSRMFY 0.41
80 FWRLRSIMYY 0.42
81 RWPLRGIMYY 0.42
82 RWRMRSRMYY 0.42
83 RWPMKSRMYY 0.42
84 FWLLRSIMYY 0.42
85 FWPLKSIMYY 0.42
86 FWRMRSRMYY 0.43
87 FWLMRSRMYY 0.43
88 FWPMKSRMYY 0.43
89 FWPLRGIMYY 0.43
90 FWPLRSILYY 0.43
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 RWPLNGRMYY

5.02

-9.82

-4.8
2 FWPLNGRMYY

5.22

-9.25

-4.03
3 FWPMNSIMYY

7.13

-11.13

-4.0
4 RWRLNSRMYY

7.12

-10.68

-3.56
5 FWPMNSRMYY

6.75

-10.26

-3.51
6 FWPLNSRMYY

7.33

-10.81

-3.48
7 RWPLRSIMYY

6.47

-9.94

-3.47
8 FWPMRSIMYY

6.92

-10.33

-3.41
9 RWPMNSRMYY

7.25

-10.53

-3.28
10 FWPMRSRMYY

7.0

-10.22

-3.22
11 RWPMRSRMYY

7.37

-10.58

-3.21
12 FWPLNSIMFY

7.23

-10.33

-3.1
13 RWPLNSIMYY

7.37

-10.13

-2.76
14 FWPLNSRMFY

6.86

-9.54

-2.68
15 FWPMNSRMFY

7.0

-9.63

-2.63
16 RWPLNSIMFY

6.72

-9.27

-2.55
17 FWPLRSIMYY

7.71

-10.24

-2.53
18 RWPLNSRMFY

6.99

-9.5

-2.51
19 FWLLNSRMYY

7.05

-9.5

-2.45
20 FWPLRSRMYY

7.84

-10.16

-2.32
21 RWPMNSRMFY

7.47

-9.68

-2.21
22 RWPLRSRMYY

7.11

-9.32

-2.21
23 FWRLNSRMYY

7.18

-9.35

-2.17
24 RWPLNSRLYY

6.73

-8.79

-2.06
25 RWPLNSRMYY

7.52

-9.5

-1.98
26 FWPLNSIMYY

7.2

-9.0

-1.8
27 RWPMRSIMYY

8.45

-9.62

-1.17
28 FWPLNSRLYY

7.26

-8.42

-1.16
29 RWPMNSIMYY

7.96

-8.83

-0.87
30 RWLLNSRMYY

8.32

-9.16

-0.84

 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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