Predicted ligand sequences (modelled structure)


ADAN-name: BEM1-D1_JO8-QCF-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 8.134 ΔGbinding -0.894
TOTAL
 7.240
Backbone Hb -1.275 Cis_bond 0.000
Sidechain Hb -1.275 Torsional clash 0.694
Van der Waals -4.778 Backbone clash 0.011
Electrostatics -0.155 Helix dipole 0.000
Solvation Polar 5.564 Water bridges -0.044
Solvation Hyd -6.702 Disulfide 0.000
VdW clashes 2.199 Electrost. Kon -0.149
Entropy sc 0.945 Part.cov.bonds 0.000
Entropy mc

4.081

 ΔGstability

53.629
       

Predicted ligand sequences for model [BEM1-D1_JO8-QCF-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-D1_JO8-QCF-17.PDB  

(data)
# Predicted Sequences Value Calculate
1 YRFMNGRSK 0.0
2 YRWMNGRSK 0.01
3 YRYMNGRSK 0.13
4 YRKMNGRSK 0.14
5 YRFINGRSK 0.18
6 YRWINGRSK 0.19
7 YRFMFGRSK 0.24
8 YRWMFGRSK 0.25
9 YRFMSGRSK 0.27
10 YRWMSGRSK 0.28
11 YRYINGRSK 0.31
12 YRKINGRSK 0.32
13 YRYMFGRSK 0.37
14 YRKMFGRSK 0.38
15 YRYMSGRSK 0.4
16 YRKMSGRSK 0.41
17 YRFIFGRSK 0.42
18 YRFMIGRSK 0.43
19 YRWIFGRSK 0.43
20 YRWMIGRSK 0.44
21 FRFMNGRSK 0.44
22 YRFISGRSK 0.45
23 FRWMNGRSK 0.45
24 YRWISGRSK 0.46
25 YRFRNGRSK 0.48
26 YRWRNGRSK 0.49
27 YRYIFGRSK 0.55
28 YRKIFGRSK 0.56
29 YRYMIGRSK 0.56
30 FRYMNGRSK 0.57
31 YRKMIGRSK 0.57
32 YRYISGRSK 0.57
33 FRKMNGRSK 0.58
34 YRKISGRSK 0.58
35 YRYRNGRSK 0.61
36 YRFIIGRSK 0.61
37 YRKRNGRSK 0.62
38 FRFINGRSK 0.62
39 YRWIIGRSK 0.62
40 FRWINGRSK 0.63
41 FRFMFGRSK 0.68
42 FRWMFGRSK 0.69
43 FRFMSGRSK 0.7
44 FRWMSGRSK 0.72
45 YRFRFGRSK 0.72
46 YRWRFGRSK 0.73
47 YRYIIGRSK 0.74
48 YRKIIGRSK 0.74
49 FRYINGRSK 0.75
50 YRFRSGRSK 0.75
51 YRWRSGRSK 0.76
52 FRKINGRSK 0.76
53 FRYMFGRSK 0.81
54 FRKMFGRSK 0.82
55 FRYMSGRSK 0.83
56 FRKMSGRSK 0.84
57 FRFIFGRSK 0.85
58 YRYRFGRSK 0.85
59 YRKRFGRSK 0.86
60 FRFMIGRSK 0.86
61 FRWIFGRSK 0.87
62 YRYRSGRSK 0.88
63 FRFISGRSK 0.88
64 FRWMIGRSK 0.88
65 YRKRSGRSK 0.89
66 FRWISGRSK 0.9
67 YRFRIGRSK 0.91
68 FRFRNGRSK 0.92
69 YRWRIGRSK 0.92
70 FRWRNGRSK 0.93
71 FRYIFGRSK 0.98
72 FRKIFGRSK 0.99
73 FRYMIGRSK 0.99
74 FRKMIGRSK 1.0
75 FRYISGRSK 1.01
76 FRKISGRSK 1.02
77 FRFIIGRSK 1.04
78 YRYRIGRSK 1.04
79 YRKRIGRSK 1.05
80 FRYRNGRSK 1.05
81 FRKRNGRSK 1.06
82 FRWIIGRSK 1.06
83 FRFRFGRSK 1.16
84 FRWRFGRSK 1.17
85 FRYIIGRSK 1.17
86 FRFRSGRSK 1.18
87 FRKIIGRSK 1.18
88 FRWRSGRSK 1.2
89 FRKRFGRSK 1.29
90 FRYRFGRSK 1.29
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 FRWMNGRSK

6.57

-7.8

-1.23
2 FRYMNGRSK

7.03

-7.35

-0.32
3 FRFMNGRSK

6.23

-6.52

-0.29
4 YRWMFGRSK

6.35

-6.46

-0.11
5 YRKMFGRSK

6.0

-5.97

0.03
6 YRKMNGRSK

6.39

-6.35

0.04
7 YRWMNGRSK

6.02

-5.96

0.06
8 YRYINGRSK

6.28

-6.2

0.08
9 YRWINGRSK

6.29

-6.19

0.1
10 YRYMNGRSK

6.14

-6.02

0.12
11 YRWRNGRSK

6.33

-6.12

0.21
12 YRFMNGRSK

6.17

-5.88

0.29
13 YRFMSGRSK

6.35

-6.06

0.29
14 YRWMIGRSK

5.89

-5.6

0.29
15 YRFRNGRSK

6.39

-5.87

0.52
16 YRKMSGRSK

7.47

-6.88

0.59
17 YRFINGRSK

6.34

-5.73

0.61
18 YRFMFGRSK

7.0

-6.39

0.61
19 YRYMIGRSK

7.2

-6.25

0.95
20 YRWMSGRSK

6.25

-5.19

1.06
21 YRFISGRSK

6.9

-5.84

1.06
22 YRYMSGRSK

6.25

-5.14

1.11
23 YRFIFGRSK

7.2

-5.94

1.26
24 YRKINGRSK

6.26

-4.9

1.36
25 YRFMIGRSK

7.54

-6.08

1.46
26 YRWIFGRSK

7.16

-5.51

1.65
27 YRWISGRSK

6.71

-4.93

1.78
28 YRYMFGRSK

7.78

-5.73

2.05
29 YRKIFGRSK

8.91

-6.5

2.41
30 YRYIFGRSK

8.76

-5.05

3.71

 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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