Predicted ligand sequences (modelled structure)


ADAN-name: BEM1-D2_1GCQ-28.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
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 4.773 ΔGbinding 1.467
TOTAL
 6.240
Backbone Hb -0.638 Cis_bond 0.000
Sidechain Hb -0.638 Torsional clash 0.672
Van der Waals -5.156 Backbone clash 0.140
Electrostatics 0.105 Helix dipole 0.000
Solvation Polar 5.415 Water bridges 0.000
Solvation Hyd -7.726 Disulfide 0.000
VdW clashes 5.537 Electrost. Kon 0.113
Entropy sc 0.683 Part.cov.bonds 0.000
Entropy mc

3.099

 ΔGstability

59.203
       

Predicted ligand sequences for model [BEM1-D2_1GCQ-28.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-28.PDB  

(data)
# Predicted Sequences Value Calculate
1 RRRFFPWRIR 0.0
2 RRRFFPWPIR 0.01
3 RRRFFPWIIR 0.14
4 RRRFFPWRLR 0.17
5 RRRFFPWRWR 0.17
6 RRRFFPWPWR 0.18
7 RRRFFPWPLR 0.18
8 RPRFFPWRIR 0.2
9 RPRFFPWPIR 0.21
10 RRRFFIWRIR 0.23
11 RRRFFIWPIR 0.25
12 RRRFFKWRIR 0.25
13 RRRFFKWPIR 0.27
14 RRPFFPWRIR 0.29
15 RRRFFPWILR 0.3
16 RRHFFPWRIR 0.31
17 RRRFFPWIWR 0.31
18 RRPFFPWPIR 0.31
19 RRHFFPWPIR 0.33
20 RPRFFPWIIR 0.33
21 RPRFFPWRWR 0.36
22 RPRFFPWRLR 0.36
23 RRRFFIWIIR 0.37
24 RPRFFPWPLR 0.37
25 RPRFFPWPWR 0.38
26 RRRFFKWIIR 0.39
27 RRRFFIWRLR 0.4
28 RRRFFIWRWR 0.4
29 RRRFFIWPLR 0.41
30 RRRFFIWPWR 0.42
31 RRRFFKWRWR 0.42
32 RRRFFKWRLR 0.42
33 RRPFFPWIIR 0.43
34 RRRFFKWPWR 0.43
35 RPRFFIWRIR 0.43
36 RRRFFKWPLR 0.43
37 RPRFFIWPIR 0.44
38 RIRFFPWRIR 0.45
39 RRHFFPWIIR 0.45
40 RPRFFKWRIR 0.45
41 RRPFFPWRWR 0.46
42 RPRFFKWPIR 0.46
43 RRPFFPWRLR 0.46
44 RIRFFPWPIR 0.46
45 RRPFFPWPLR 0.47
46 RRHFFPWRLR 0.48
47 RRHFFPWRWR 0.48
48 RRRHFPWRIR 0.48
49 RRPFFPWPWR 0.48
50 RRHFFPWPLR 0.49
51 RPPFFPWRIR 0.49
52 RRRHFPWPIR 0.49
53 RRHFFPWPWR 0.49
54 RPRFFPWILR 0.5
55 RPRFFPWIWR 0.5
56 RPPFFPWPIR 0.5
57 RPHFFPWRIR 0.51
58 RPHFFPWPIR 0.52
59 RRRFFIWILR 0.53
60 RRPFFIWRIR 0.53
61 RRPFFIWPIR 0.54
62 RRPFFKWRIR 0.54
63 RRRFFIWIWR 0.54
64 RRHFFIWRIR 0.55
65 RRRFFKWILR 0.55
66 RRPFFKWPIR 0.56
67 RPRFFIWIIR 0.56
68 RRHFFIWPIR 0.56
69 RRRFFKWIWR 0.56
70 RRHFFKWRIR 0.56
71 RRHFFKWPIR 0.58
72 RPRFFKWIIR 0.58
73 RIRFFPWIIR 0.58
74 RRPFFPWILR 0.59
75 RPRFFIWRLR 0.59
76 RPRFFIWRWR 0.6
77 RRPFFPWIWR 0.6
78 RRHFFPWILR 0.61
79 RIRFFPWRWR 0.61
80 RPRFFKWRLR 0.61
81 RPRFFIWPWR 0.61
82 RIRFFPWRLR 0.61
83 RPRFFIWPLR 0.61
84 RPRFFKWRWR 0.61
85 RPRFFKWPLR 0.62
86 RRRHFPWIIR 0.62
87 RIRFFPWPLR 0.62
88 RRHFFPWIWR 0.62
89 RPPFFPWIIR 0.62
90 RIRFFPWPWR 0.63
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 RPRFFPWRLR

5.18

-15.02

-9.84
2 RPRFFPWRIR

5.34

-14.36

-9.02
3 RPRFFPWPIR

5.33

-14.28

-8.95
4 RRRFFPWILR

4.49

-12.92

-8.43
5 RPRFFPWIIR

5.02

-13.07

-8.05
6 RRRFFPWIWR

4.45

-12.15

-7.7
7 RRRFFKWPIR

5.78

-13.48

-7.7
8 RRRFFKWRIR

5.13

-12.48

-7.35
9 RRRFFIWRLR

4.89

-11.93

-7.04
10 RRRFFIWRIR

4.96

-11.97

-7.01
11 RRRFFPWRIR

5.13

-12.04

-6.91
12 RRRFFIWRWR

4.93

-11.82

-6.89
13 RRHFFPWPIR

5.69

-12.45

-6.76
14 RRPFFPWRIR

5.09

-11.84

-6.75
15 RRRFFIWIIR

5.18

-11.91

-6.73
16 RRRFFPWPIR

5.46

-12.15

-6.69
17 RRRFFPWIIR

5.28

-11.91

-6.63
18 RRRFFKWIIR

5.17

-11.77

-6.6
19 RPRFFPWRWR

4.59

-11.14

-6.55
20 RRHFFPWRIR

5.39

-11.82

-6.43
21 RRRFFIWPLR

5.03

-11.44

-6.41
22 RRRFFPWPLR

5.27

-11.49

-6.22
23 RPRFFPWPLR

5.57

-11.16

-5.59
24 RRPFFPWPIR

5.71

-11.16

-5.45
25 RPRFFPWPWR

5.36

-10.77

-5.41
26 RRRFFPWRWR

5.28

-10.62

-5.34
27 RRRFFIWPWR

5.23

-10.09

-4.86
28 RRRFFPWPWR

5.4

-10.2

-4.8
29 RRRFFPWRLR

5.88

-10.23

-4.35
30 RRRFFIWPIR

7.22

-11.51

-4.29

 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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