Predicted ligand sequences (modelled structure)


ADAN-name: BEM1-D2_1GCQ-17.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
poly-Ala
A
A
A
A
 A
G
 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 3.583 ΔGbinding -0.988
TOTAL
 2.595
Backbone Hb -0.637 Cis_bond 0.000
Sidechain Hb -0.638 Torsional clash 0.218
Van der Waals -4.633 Backbone clash 0.029
Electrostatics 0.284 Helix dipole 0.000
Solvation Polar 4.673 Water bridges 0.055
Solvation Hyd -6.894 Disulfide 0.000
VdW clashes 2.154 Electrost. Kon 0.250
Entropy sc 0.585 Part.cov.bonds 0.000
Entropy mc

3.597

 ΔGstability

61.686
       

Predicted ligand sequences for model [BEM1-D2_1GCQ-17.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-17.PDB  

(data)
# Predicted Sequences Value Calculate
1 YPWRNGLRF 0.0
2 YPFRNGLRF 0.02
3 YPKRNGLRF 0.06
4 YPWRNGLRW 0.14
5 YPWRNGRRF 0.15
6 YPFRNGLRW 0.16
7 YPFRNGRRF 0.18
8 YPWRNGMRF 0.2
9 YPKRNGLRW 0.2
10 FPWRNGLRF 0.21
11 YPKRNGRRF 0.21
12 YPFRNGMRF 0.22
13 YPWRNGLRM 0.22
14 FPFRNGLRF 0.23
15 YPFRNGLRM 0.24
16 FPKRNGLRF 0.26
17 YPKRNGMRF 0.26
18 YPKRNGLRM 0.28
19 YPWRNGRRW 0.29
20 YPWRNGLSF 0.32
21 YPFRNGRRW 0.32
22 YPWRNGMRW 0.34
23 YPFRNGLSF 0.34
24 FPWRNGLRW 0.35
25 YPKRNGRRW 0.35
26 YPFRNGMRW 0.36
27 FPWRNGRRF 0.36
28 FPFRNGLRW 0.37
29 YPKRNGLSF 0.37
30 YPWRNGRRM 0.37
31 FPFRNGRRF 0.39
32 YPWRKGLRF 0.39
33 FPKRNGLRW 0.4
34 YPKRNGMRW 0.4
35 YPFRNGRRM 0.4
36 FPWRNGMRF 0.41
37 YPFRKGLRF 0.41
38 YPWRGGLRF 0.41
39 YPWRNGMRM 0.42
40 FPKRNGRRF 0.42
41 YPFRGGLRF 0.43
42 YPKRNGRRM 0.43
43 FPWRNGLRM 0.43
44 FPFRNGMRF 0.43
45 YNWRNGLRF 0.44
46 YPKRKGLRF 0.44
47 YPFRNGMRM 0.44
48 FPFRNGLRM 0.45
49 YPKRGGLRF 0.46
50 YPWRNGLSW 0.46
51 FPKRNGMRF 0.46
52 YPWRNGRSF 0.47
53 YNFRNGLRF 0.47
54 YPKRNGMRM 0.47
55 FPKRNGLRM 0.48
56 YPFRNGLSW 0.48
57 YPFRNGRSF 0.49
58 FPWRNGRRW 0.5
59 YNKRNGLRF 0.5
60 YPKRNGLSW 0.51
61 YPWRNGMSF 0.52
62 FPWRNGLSF 0.52
63 FPFRNGRRW 0.53
64 YPWRKGLRW 0.53
65 YPKRNGRSF 0.53
66 YPWRNGLSM 0.54
67 YPWRKGRRF 0.54
68 YPFRNGMSF 0.54
69 FPWRNGMRW 0.55
70 YPFRKGLRW 0.55
71 FPFRNGLSF 0.55
72 YPWRGGLRW 0.55
73 YPFRNGLSM 0.56
74 YPWRGGRRF 0.56
75 FPKRNGRRW 0.56
76 YPKRNGMSF 0.57
77 YPFRGGLRW 0.57
78 YPFRKGRRF 0.57
79 FPFRNGMRW 0.57
80 YNWRNGLRW 0.58
81 YPKRKGLRW 0.58
82 FPWRNGRRM 0.58
83 FPKRNGLSF 0.58
84 YPFRGGRRF 0.58
85 YPKRNGLSM 0.59
86 YPWRKGMRF 0.59
87 FPFRNGRRM 0.6
88 YPKRGGLRW 0.6
89 FPWRKGLRF 0.6
90 YPKRKGRRF 0.6
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 YPKRNGLRW

4.99

-13.73

-8.74
2 YPKRNGRRW

5.0

-12.57

-7.57
3 YPKRNGLRF

4.78

-12.33

-7.55
4 YPWRNGLRM

6.25

-13.77

-7.52
5 YPFRNGMRF

4.25

-11.73

-7.48
6 YPKRNGLRM

3.23

-10.06

-6.83
7 YPFRNGLRW

5.93

-12.62

-6.69
8 YPFRNGMRW

5.66

-11.8

-6.14
9 YPFRNGRRW

5.08

-11.08

-6.0
10 YPWRNGMRF

3.89

-9.86

-5.97
11 YPFRNGLRF

4.68

-10.62

-5.94
12 YPWRNGLRF

3.86

-9.55

-5.69
13 YPWRNGRRM

5.77

-11.19

-5.42
14 FPFRNGLRW

5.45

-10.8

-5.35
15 YPFRNGRRF

4.66

-9.89

-5.23
16 FPWRNGRRF

4.42

-9.52

-5.1
17 YPKRNGLSF

3.87

-8.93

-5.06
18 YPWRNGRRF

5.41

-10.34

-4.93
19 YPWRNGLRW

4.74

-9.61

-4.87
20 YPFRNGLRM

6.13

-10.98

-4.85
21 YPWRNGRRW

6.63

-11.01

-4.38
22 YPKRNGRRF

4.47

-8.83

-4.36
23 FPWRNGLRF

4.44

-8.74

-4.3
24 FPKRNGLRF

4.88

-9.07

-4.19
25 FPFRNGLRF

3.57

-7.73

-4.16
26 FPWRNGLRW

6.48

-10.6

-4.12
27 YPFRNGLSF

3.75

-7.56

-3.81
28 YPKRNGMRF

4.71

-7.8

-3.09
29 YPWRNGLSF

3.82

-6.66

-2.84
30 YPWRNGMRW

5.37

-7.95

-2.58

 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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