Predicted ligand sequences (modelled structure)


ADAN-name: BEM1-D2_1GCQ-5.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    

(Help)

Intraclash 8.037 ΔGbinding -0.632
TOTAL
 7.405
Backbone Hb -1.525 Cis_bond 0.000
Sidechain Hb -1.525 Torsional clash 1.464
Van der Waals -5.203 Backbone clash 0.216
Electrostatics -0.037 Helix dipole 0.000
Solvation Polar 5.419 Water bridges 0.058
Solvation Hyd -8.115 Disulfide 0.000
VdW clashes 4.770 Electrost. Kon -0.097
Entropy sc 1.569 Part.cov.bonds 0.000
Entropy mc

2.590

 ΔGstability

63.601
       

Predicted ligand sequences for model [BEM1-D2_1GCQ-5.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-5.PDB  

(data)
# Predicted Sequences Value Calculate
1 IKWWRFWPHW 0.0
2 IKWRRFWPHW 0.0
3 ILWRRFWPHW 0.03
4 ILWWRFWPHW 0.03
5 IKWRRMWPHW 0.06
6 IKWWRMWPHW 0.06
7 IKFWRFWPHW 0.07
8 IKFRRFWPHW 0.07
9 IKMRRFWPHW 0.08
10 IKMWRFWPHW 0.09
11 ILWRRMWPHW 0.09
12 ILWWRMWPHW 0.09
13 ILFWRFWPHW 0.1
14 ILFRRFWPHW 0.1
15 ILMWRFWPHW 0.12
16 ILMRRFWPHW 0.12
17 IKFRRMWPHW 0.13
18 IKFWRMWPHW 0.13
19 IMWRRFWPHW 0.14
20 IKMRRMWPHW 0.14
21 IMWWRFWPHW 0.15
22 IKMWRMWPHW 0.15
23 ILFWRMWPHW 0.16
24 ILFRRMWPHW 0.16
25 WKWRRFWPHW 0.16
26 WKWWRFWPHW 0.16
27 ILMRRMWPHW 0.17
28 ILMWRMWPHW 0.18
29 EKWRRFWPHW 0.19
30 EKWWRFWPHW 0.19
31 WLWWRFWPHW 0.19
32 WLWRRFWPHW 0.19
33 IMWRRMWPHW 0.2
34 IKWRRFWHHW 0.21
35 IKWWRFWHHW 0.21
36 IMFRRFWPHW 0.21
37 IMWWRMWPHW 0.21
38 WKWWRMWPHW 0.22
39 ELWWRFWPHW 0.22
40 ELWRRFWPHW 0.22
41 IMFWRFWPHW 0.22
42 WKWRRMWPHW 0.22
43 IMMRRFWPHW 0.23
44 IMMWRFWPHW 0.23
45 WKFRRFWPHW 0.23
46 WKFWRFWPHW 0.23
47 ILWRRFWHHW 0.24
48 WKMRRFWPHW 0.24
49 ILWWRFWHHW 0.24
50 EKWRRMWPHW 0.25
51 WLWWRMWPHW 0.25
52 WKMWRFWPHW 0.25
53 WLWRRMWPHW 0.25
54 EKWWRMWPHW 0.25
55 EKFRRFWPHW 0.26
56 WLFRRFWPHW 0.26
57 IKWWRFWDHW 0.26
58 EKFWRFWPHW 0.26
59 IKWRRFWDHW 0.26
60 WLFWRFWPHW 0.26
61 IMFRRMWPHW 0.27
62 EKMRRFWPHW 0.27
63 WLMRRFWPHW 0.27
64 IKWWRMWHHW 0.27
65 IKWRRFWPHF 0.27
66 IKWRRMWHHW 0.27
67 WLMWRFWPHW 0.28
68 IMFWRMWPHW 0.28
69 IKWWRFWPHF 0.28
70 IKFRRFWHHW 0.28
71 EKMWRFWPHW 0.28
72 ELWRRMWPHW 0.28
73 ELWWRMWPHW 0.28
74 IKFWRFWHHW 0.28
75 WKFRRMWPHW 0.29
76 ELFRRFWPHW 0.29
77 ELFWRFWPHW 0.29
78 IKMRRFWHHW 0.29
79 IMMRRMWPHW 0.29
80 ILWRRFWDHW 0.29
81 WKFWRMWPHW 0.29
82 IMMWRMWPHW 0.29
83 ILWRRFWPHF 0.3
84 ILWWRFWDHW 0.3
85 IKWRRFMPHW 0.3
86 ELMRRFWPHW 0.3
87 ILWWRMWHHW 0.3
88 IKMWRFWHHW 0.3
89 WMWRRFWPHW 0.3
90 ILWRRMWHHW 0.3
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 ILMRRMWPHW

6.99

-12.94

-5.95
2 ILWRRMWPHW

7.71

-13.19

-5.48
3 ILMRRFWPHW

8.44

-13.36

-4.92
4 ILFRRFWPHW

6.9

-11.29

-4.39
5 ILWRRFWPHW

7.97

-12.25

-4.28
6 ILWWRMWPHW

8.03

-11.44

-3.41
7 ILFRRMWPHW

7.07

-10.42

-3.35
8 IKMRRFWPHW

8.56

-10.33

-1.77
9 IKFRRFWPHW

10.0

-11.19

-1.19
10 WKWWRFWPHW

9.24

-10.33

-1.09
11 ILFWRFWPHW

8.01

-8.87

-0.86
12 IKWRRFWPHW

8.45

-8.93

-0.48
13 IKMRRMWPHW

8.63

-8.87

-0.24
14 IKFWRFWPHW

10.3

-10.44

-0.14
15 IKWWRFWPHW

9.62

-9.47

0.15
16 ILMWRFWPHW

7.67

-7.35

0.32
17 IMWRRFWPHW

8.94

-8.6

0.34
18 EKWRRFWPHW

8.17

-7.51

0.66
19 IKWWRMWPHW

9.37

-8.64

0.73
20 WKWRRFWPHW

8.81

-8.0

0.81
21 ILWWRFWPHW

9.84

-8.87

0.97
22 IKWRRMWPHW

7.38

-6.12

1.26
23 IMWWRFWPHW

9.89

-8.24

1.65
24 IKMWRFWPHW

9.65

-7.96

1.69
25 IKFRRMWPHW

8.74

-6.31

2.43
26 EKWWRFWPHW

9.09

-5.73

3.36
27 ILMWRMWPHW

8.3

-4.62

3.68
28 IKFWRMWPHW

8.46

-4.28

4.18
29 ILFWRMWPHW

7.58

7.18

14.76
30 IKMWRMWPHW

7.14

9.56

16.7

 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.

  Comments or questions on the site? Send a mail to adandatabase@umh.es                                                             DISCLAIMER