Predicted ligand sequences (modelled structure)


ADAN-name: BEM1-D2_1GCQ-16.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 2.725 ΔGbinding 2.868
TOTAL
 5.593
Backbone Hb 0.000 Cis_bond 0.000
Sidechain Hb 0.000 Torsional clash 0.287
Van der Waals -4.190 Backbone clash 0.448
Electrostatics 0.283 Helix dipole 0.000
Solvation Polar 4.463 Water bridges 0.073
Solvation Hyd -6.450 Disulfide 0.000
VdW clashes 4.538 Electrost. Kon 0.219
Entropy sc 0.443 Part.cov.bonds 0.000
Entropy mc

3.203

 ΔGstability

66.440
       

Predicted ligand sequences for model [BEM1-D2_1GCQ-16.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-16.PDB  

(data)
# Predicted Sequences Value Calculate
1 WRPLNSHWA 0.0
2 WHPLNSHWA 0.01
3 WIPLNSHWA 0.07
4 FRPLNSHWA 0.11
5 FHPLNSHWA 0.12
6 FIPLNSHWA 0.18
7 WRPLNSFWA 0.21
8 WRFLNSHWA 0.22
9 WHFLNSHWA 0.23
10 WHPLNSFWA 0.23
11 WRILNSHWA 0.24
12 WHILNSHWA 0.25
13 WRPINSHWA 0.29
14 WIFLNSHWA 0.29
15 WIPLNSFWA 0.29
16 WHPINSHWA 0.3
17 FRPLNSFWA 0.32
18 WIILNSHWA 0.32
19 WRPLNSHFA 0.32
20 FRFLNSHWA 0.33
21 WHPLNSHFA 0.33
22 FHPLNSFWA 0.33
23 FHFLNSHWA 0.34
24 FRILNSHWA 0.35
25 WRPLNSHMA 0.35
26 WRPLPSHWA 0.35
27 WIPINSHWA 0.36
28 WHPLPSHWA 0.36
29 FHILNSHWA 0.36
30 WHPLNSHMA 0.36
31 WIPLNSHFA 0.39
32 FIFLNSHWA 0.4
33 FRPINSHWA 0.4
34 FIPLNSFWA 0.4
35 FHPINSHWA 0.41
36 WIPLNSHMA 0.42
37 FRPLNSHFA 0.42
38 FIILNSHWA 0.43
39 WRFLNSFWA 0.43
40 WIPLPSHWA 0.43
41 FHPLNSHFA 0.44
42 WHFLNSFWA 0.44
43 WRPLNSWWA 0.45
44 FRPLPSHWA 0.46
45 WRILNSFWA 0.46
46 FRPLNSHMA 0.46
47 WHPLNSWWA 0.46
48 FHPLPSHWA 0.47
49 FIPINSHWA 0.47
50 FHPLNSHMA 0.47
51 WHILNSFWA 0.47
52 WRPINSFWA 0.5
53 WRFINSHWA 0.5
54 FIPLNSHFA 0.5
55 WHPINSFWA 0.51
56 WIFLNSFWA 0.51
57 WHFINSHWA 0.52
58 WIPLNSWWA 0.52
59 WRFLNSHFA 0.53
60 FIPLNSHMA 0.53
61 WRIINSHWA 0.53
62 WRPLNSFFA 0.53
63 WIILNSFWA 0.53
64 FIPLPSHWA 0.53
65 FRFLNSFWA 0.54
66 WHPLNSFFA 0.54
67 WHIINSHWA 0.54
68 WHFLNSHFA 0.54
69 FHFLNSFWA 0.55
70 FRPLNSWWA 0.56
71 WRPLNSFMA 0.56
72 WRILNSHFA 0.56
73 FRILNSFWA 0.56
74 WRFLNSHMA 0.56
75 WRPLPSFWA 0.56
76 FHPLNSWWA 0.57
77 WHILNSHFA 0.57
78 WHPLNSFMA 0.57
79 WRFLPSHWA 0.57
80 WIFINSHWA 0.58
81 WHFLPSHWA 0.58
82 FHILNSFWA 0.58
83 WIPINSFWA 0.58
84 WHFLNSHMA 0.58
85 WHPLPSFWA 0.58
86 WRILPSHWA 0.59
87 WRILNSHMA 0.59
88 WHILPSHWA 0.6
89 WIIINSHWA 0.6
90 WRPINSHFA 0.6
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 WIPLNSHWA

2.98

-3.94

-0.96
2 FHFLNSHWA

3.19

-4.1

-0.91
3 FRILNSHWA

3.5

-4.27

-0.77
4 FRPLNSHWA

3.45

-4.18

-0.73
5 FRFLNSHWA

3.42

-4.14

-0.72
6 FIPLNSHWA

3.2

-3.76

-0.56
7 WRPLNSHWA

3.63

-4.12

-0.49
8 WRPLNSHMA

4.18

-4.56

-0.38
9 FRPLNSFWA

3.31

-3.66

-0.35
10 FHILNSHWA

3.21

-3.55

-0.34
11 WIFLNSHWA

3.26

-3.58

-0.32
12 WRILNSHWA

3.69

-4.0

-0.31
13 WRFLNSHWA

3.57

-3.76

-0.19
14 WHPLNSHWA

3.21

-3.36

-0.15
15 WHILNSHWA

3.21

-3.34

-0.13
16 FHPLNSHWA

3.39

-3.49

-0.1
17 WHFLNSHWA

3.15

-3.18

-0.03
18 WHPLNSHMA

3.97

-3.99

-0.02
19 WRPLPSHWA

4.02

-4.0

0.02
20 WIPLNSFWA

3.22

-3.08

0.14
21 WRPLNSFWA

3.65

-3.41

0.24
22 FHPLNSFWA

3.44

-2.97

0.47
23 WRPLNSHFA

4.79

-4.24

0.55
24 WIILNSHWA

3.13

-2.58

0.55
25 WHPLNSFWA

3.3

-2.69

0.61
26 WRPINSHWA

3.4

-2.77

0.63
27 WHPINSHWA

3.25

-2.18

1.07
28 WIPINSHWA

3.98

-2.75

1.23
29 WHPLNSHFA

4.73

-3.47

1.26
30 WHPLPSHWA

4.1

-2.73

1.37

 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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