Predicted ligand
sequences (modelled structure)


ADAN-name: BEM1-D1_JO8-QCF-7.PDB (view again the scoring matrix)

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

position 1 2 3 4 5 6 7 8
poly-Ala A
G
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 7.115 ΔGbinding -2.664
TOTAL
4.451
Backbone Hb -0.638 Cis_bond 0.000
Sidechain Hb -0.637 Torsional clash 0.343
Van der Waals -3.404 Backbone clash 0.003
Electrostatics 0.110 Helix dipole 0.000
Solvation Polar 3.828 Water bridges -0.036
Solvation Hyd -4.745 Disulfide 0.000
VdW clashes 0.499 Electrost. Kon 0.105
Entropy sc 0.429 Part.cov.bonds 0.000
Entropy mc

1.481

ΔGstability

51.936

       

Predicted ligand sequences for model [BEM1-D1_JO8-QCF-7.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-QCF-7.PDB  

(data)

# Predicted Sequences Value Calculate
1 MRKIGTRY 0.0
2 MRPIGTRY 0.03
3 YRKIGTRY 0.04
4 MRRIGTRY 0.05
5 YRPIGTRY 0.08
6 YRRIGTRY 0.09
7 MRKRGTRY 0.18
8 MRKIGTMY 0.19
9 MRPIGTMY 0.22
10 MRKIGSRY 0.22
11 MRPRGTRY 0.22
12 YRKIGTMY 0.23
13 YRKRGTRY 0.23
14 MRRRGTRY 0.23
15 MRRIGTMY 0.24
16 MRPIGSRY 0.25
17 YRPIGTMY 0.26
18 YRPRGTRY 0.26
19 YRKIGSRY 0.27
20 MRRIGSRY 0.27
21 YRRIGTMY 0.28
22 YRRRGTRY 0.28
23 YRPIGSRY 0.3
24 MRKIGTRL 0.3
25 MRKIGTRD 0.31
26 MMKIGTRY 0.32
27 YRRIGSRY 0.32
28 MRPIGTRL 0.33
29 YRKIGTRL 0.34
30 WRKIGTRY 0.34
31 MRPIGTRD 0.34
32 MRRIGTRL 0.35
33 MMPIGTRY 0.35
34 YRKIGTRD 0.35
35 MRRIGTRD 0.36
36 YMKIGTRY 0.36
37 MRKRGTMY 0.37
38 WRPIGTRY 0.37
39 YRPIGTRL 0.37
40 MMRIGTRY 0.37
41 YRPIGTRD 0.38
42 WRRIGTRY 0.39
43 YRRIGTRL 0.39
44 MRKRGSRY 0.4
45 YMPIGTRY 0.4
46 MRPRGTMY 0.4
47 YRRIGTRD 0.4
48 YRKRGTMY 0.41
49 YMRIGTRY 0.41
50 MRKIGSMY 0.41
51 MRRRGTMY 0.42
52 MRPIGSMY 0.44
53 MRPRGSRY 0.44
54 YRPRGTMY 0.45
55 YRKRGSRY 0.45
56 YRKIGSMY 0.45
57 MRRRGSRY 0.45
58 YRRRGTMY 0.46
59 MRRIGSMY 0.46
60 MRKIGTML 0.48
61 YRPIGSMY 0.48
62 YRPRGSRY 0.48
63 MRKRGTRL 0.48
64 MRKIGTMD 0.49
65 MRKRGTRD 0.49
66 MMKRGTRY 0.5
67 YRRIGSMY 0.5
68 YRRRGSRY 0.5
69 MMKIGTMY 0.51
70 MRPRGTRL 0.51
71 MRPIGTML 0.52
72 MRKIGSRL 0.52
73 YRKRGTRL 0.52
74 MRPRGTRD 0.52
75 WRKRGTRY 0.52
76 WRKIGTMY 0.53
77 MRKIGSRD 0.53
78 YRKIGTML 0.53
79 MRPIGTMD 0.53
80 YRKRGTRD 0.53
81 MRRIGTML 0.53
82 MRRRGTRL 0.53
83 MMPIGTMY 0.54
84 YRKIGTMD 0.54
85 MRRIGTMD 0.54
86 MMPRGTRY 0.54
87 MMKIGSRY 0.54
88 MRRRGTRD 0.54
89 MMRRGTRY 0.55
90 YMKIGTMY 0.55
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

 

(Help)

# Precalculated Models Intraclash ΔGbinding Total
1 YRKIGTRL

3.75

-8.0

-4.25

2 MRRIGTMY

3.48

-7.32

-3.84

3 YRRIGTMY

3.38

-7.18

-3.8

4 MRKIGTMY

3.39

-6.85

-3.46

5 MRKIGTRL

3.83

-7.12

-3.29

6 MRPIGTRL

3.61

-6.84

-3.23

7 MRRIGSRY

4.43

-7.57

-3.14

8 MMKIGTRY

4.81

-7.86

-3.05

9 YRPIGTRY

4.39

-7.39

-3.0

10 MRPIGTMY

3.33

-6.26

-2.93

11 MRPIGTRY

4.03

-6.95

-2.92

12 MRKIGSRY

4.47

-7.38

-2.91

13 WRKIGTRY

4.2

-7.05

-2.85

14 YRKIGTMY

3.76

-6.51

-2.75

15 MRKIGTRY

4.5

-6.98

-2.48

16 MRKIGTRD

4.51

-6.97

-2.46

17 MRRIGTRY

4.11

-6.56

-2.45

18 YRPIGTMY

3.86

-6.22

-2.36

19 YRKRGTRY

4.37

-6.7

-2.33

20 YRPIGSRY

4.81

-7.12

-2.31

21 YRRIGTRY

4.11

-6.42

-2.31

22 YRKIGSRY

4.81

-7.09

-2.28

23 YRKIGTRY

4.18

-6.29

-2.11

24 MRPIGSRY

4.97

-6.89

-1.92

25 YRRRGTRY

4.39

-6.19

-1.8

26 MRKRGTRY

4.61

-6.17

-1.56

27 YRRIGSRY

5.38

-6.69

-1.31

28 YRPRGTRY

5.15

-5.89

-0.74

29 MRPRGTRY

5.38

-5.97

-0.59

30 MRRRGTRY

4.68

-4.83

-0.15

 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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