Predicted ligand sequences (modelled structure)


ADAN-name: BEM1-D2_1GCQ-12.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
 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    

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Intraclash 2.878 ΔGbinding -1.321
TOTAL
 1.557
Backbone Hb -0.887 Cis_bond 0.000
Sidechain Hb -0.887 Torsional clash 0.352
Van der Waals -2.003 Backbone clash 0.000
Electrostatics -0.001 Helix dipole 0.000
Solvation Polar 2.922 Water bridges 0.000
Solvation Hyd -2.877 Disulfide 0.000
VdW clashes 0.015 Electrost. Kon -0.053
Entropy sc 0.918 Part.cov.bonds 0.000
Entropy mc

1.183

 ΔGstability

56.517
       

Predicted ligand sequences for model [BEM1-D2_1GCQ-12.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-12.PDB  

(data)
# Predicted Sequences Value Calculate
1 YWIMPRWR 0.0
2 RWIMPRWR 0.04
3 HWIMPRWR 0.06
4 YWIMRRWR 0.06
5 YWINPRWR 0.07
6 YWIMWRWR 0.1
7 RWIMRRWR 0.1
8 RWINPRWR 0.11
9 HWIMRRWR 0.12
10 HWINPRWR 0.13
11 YWINRRWR 0.13
12 YYIMPRWR 0.14
13 RWIMWRWR 0.14
14 RWINRRWR 0.16
15 HWIMWRWR 0.16
16 YWINWRWR 0.17
17 RYIMPRWR 0.18
18 HWINRRWR 0.19
19 YYIMRRWR 0.2
20 HYIMPRWR 0.2
21 YWIMPRWK 0.2
22 YYINPRWR 0.21
23 RWINWRWR 0.21
24 YWIMPRDR 0.22
25 HWINWRWR 0.23
26 YYIMWRWR 0.24
27 RYINPRWR 0.24
28 RWIMPRWK 0.24
29 RYIMRRWR 0.24
30 HYIMRRWR 0.26
31 RWIMPRDR 0.26
32 YWIMRRWK 0.26
33 HWIMPRWK 0.26
34 YYINRRWR 0.27
35 HYINPRWR 0.27
36 YWINPRWK 0.27
37 RYIMWRWR 0.28
38 YWIMRRDR 0.28
39 YHIMPRWR 0.29
40 HWIMPRDR 0.29
41 YWINPRDR 0.29
42 RYINRRWR 0.3
43 YWIMWRWK 0.3
44 HYIMWRWR 0.3
45 RWINPRWK 0.3
46 RWIMRRWK 0.3
47 YYINWRWR 0.31
48 HWIMRRWK 0.32
49 RWIMRRDR 0.32
50 YWINRRWK 0.32
51 YWIWPRWR 0.32
52 HWINPRWK 0.33
53 HYINRRWR 0.33
54 RWINPRDR 0.33
55 RHIMPRWR 0.33
56 YWIMWRDR 0.33
57 HWIMRRDR 0.34
58 YYIMPRWK 0.34
59 RWIMWRWK 0.34
60 YWINRRDR 0.35
61 RWIWPRWR 0.35
62 RYINWRWR 0.35
63 HHIMPRWR 0.35
64 YHIMRRWR 0.35
65 HWINPRDR 0.35
66 YYIMPRDR 0.36
67 RWINRRWK 0.36
68 HWIMWRWK 0.36
69 YHINPRWR 0.36
70 RWIMWRDR 0.36
71 YWIMPRWP 0.36
72 YWINWRWK 0.37
73 HYINWRWR 0.37
74 RYIMPRWK 0.38
75 YWIWRRWR 0.38
76 HWIWPRWR 0.38
77 HWIMWRDR 0.39
78 YWINWRDR 0.39
79 RHIMRRWR 0.39
80 HWINRRWK 0.39
81 YHIMWRWR 0.39
82 RWINRRDR 0.39
83 YYINPRWK 0.4
84 YYIMRRWK 0.4
85 RYIMPRDR 0.4
86 RWIMPRWP 0.4
87 HYIMPRWK 0.4
88 RHINPRWR 0.4
89 HWINRRDR 0.41
90 RWIWRRWR 0.41
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 RYIMPRWR

4.4

-10.78

-6.38
2 RWIMRRWR

4.27

-10.17

-5.9
3 RWIMPRWK

4.36

-10.15

-5.79
4 RWIMPRWR

4.87

-10.59

-5.72
5 YWIMRRWR

4.42

-9.93

-5.51
6 RWIMWRWR

4.4

-9.91

-5.51
7 HWIMRRWR

4.43

-9.86

-5.43
8 RWINRRWR

5.67

-11.03

-5.36
9 HYIMPRWR

4.33

-9.68

-5.35
10 YWIMPRWR

4.18

-9.42

-5.24
11 HWINRRWR

4.55

-9.77

-5.22
12 YYINPRWR

4.62

-9.63

-5.01
13 RYIMRRWR

4.6

-9.5

-4.9
14 YYIMPRWR

4.97

-9.87

-4.9
15 YWINRRWR

4.58

-9.47

-4.89
16 YYIMRRWR

4.34

-9.23

-4.89
17 HYIMRRWR

4.82

-9.71

-4.89
18 HWIMWRWR

4.42

-9.3

-4.88
19 YYIMWRWR

4.38

-9.26

-4.88
20 HWIMPRWR

5.41

-10.26

-4.85
21 RYINPRWR

4.47

-9.1

-4.63
22 YWIMPRWK

4.5

-9.12

-4.62
23 HWINPRWR

4.38

-8.84

-4.46
24 YWIMWRWR

4.52

-8.87

-4.35
25 RWINPRWR

5.57

-9.85

-4.28
26 YWINPRWR

5.46

-9.45

-3.99
27 YWIMPRDR

4.08

-8.06

-3.98
28 RWINWRWR

5.38

-9.16

-3.78
29 YWINWRWR

5.94

-9.11

-3.17
30 HWINWRWR

5.64

-8.03

-2.39

 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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