Predicted ligand sequences (modelled structure)


ADAN-name: BEM1-D2_1GCQ-27.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
 G 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 9.636 ΔGbinding 0.981
TOTAL
 10.617
Backbone Hb 0.000 Cis_bond 0.000
Sidechain Hb 0.000 Torsional clash 0.135
Van der Waals -3.366 Backbone clash 0.191
Electrostatics -0.127 Helix dipole 0.000
Solvation Polar 3.600 Water bridges -0.075
Solvation Hyd -4.663 Disulfide 0.000
VdW clashes 3.712 Electrost. Kon -0.155
Entropy sc 0.244 Part.cov.bonds 0.000
Entropy mc

1.676

 ΔGstability

60.064
       

Predicted ligand sequences for model [BEM1-D2_1GCQ-27.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-27.PDB  

(data)
# Predicted Sequences Value Calculate
1 RDKFMRIRR 0.0
2 RDKFMRIRK 0.01
3 RDRFMRIRR 0.02
4 RDRFMRIRK 0.03
5 RGKFMRIRR 0.1
6 RGKFMRIRK 0.11
7 RGRFMRIRR 0.12
8 RNKFMRIRR 0.12
9 RDKFMRIRW 0.12
10 RGRFMRIRK 0.13
11 RDRFMRIRW 0.13
12 RNKFMRIRK 0.13
13 RNRFMRIRR 0.14
14 RDKFMRMRR 0.15
15 RNRFMRIRK 0.15
16 RDKFMRMRK 0.16
17 RDKFMKIRR 0.16
18 RDKFMKIRK 0.16
19 RDRFMKIRR 0.17
20 RDRFMRMRR 0.17
21 RDRFMRMRK 0.18
22 RDRFMKIRK 0.18
23 RDQFMRIRR 0.2
24 RDQFMRIRK 0.21
25 RGKFMRIRW 0.22
26 RGRFMRIRW 0.24
27 RNKFMRIRW 0.24
28 RDKFMPIRR 0.25
29 RGKFMKIRR 0.26
30 RDRFMPIRR 0.26
31 RDKFWRIRR 0.26
32 RNRFMRIRW 0.26
33 RDKFMPIRK 0.26
34 RGKFMRMRR 0.26
35 RDKFMRMRW 0.27
36 RDRFMPIRK 0.27
37 RGRFMRMRR 0.27
38 RDKFMKIRW 0.27
39 RGKFMKIRK 0.27
40 RDKFWRIRK 0.27
41 RGKFMRMRK 0.27
42 RNKFMRMRK 0.28
43 RNKFMRMRR 0.28
44 RGRFMKIRR 0.28
45 RGRFMRMRK 0.28
46 RDRFWRIRR 0.28
47 RNKFMKIRR 0.28
48 RGRFMKIRK 0.29
49 RDRFWRIRK 0.29
50 RDRFMKIRW 0.29
51 RNRFMRMRR 0.29
52 RDRFMRMRW 0.29
53 RNKFMKIRK 0.29
54 RGQFMRIRR 0.3
55 RNRFMRMRK 0.3
56 RNRFMKIRK 0.3
57 RNRFMKIRR 0.3
58 RGQFMRIRK 0.31
59 RDKFMKMRR 0.31
60 RDQFMRIRW 0.31
61 RDKFMKMRK 0.32
62 RNQFMRIRR 0.32
63 RDRFMKMRK 0.33
64 RDRFMKMRR 0.33
65 RNQFMRIRK 0.33
66 RDKFMRKRK 0.33
67 RDKFMRKRR 0.33
68 RDRFMRKRR 0.34
69 RDRFMRKRK 0.35
70 RDQFMRMRR 0.35
71 RGKFMPIRR 0.35
72 RDQFMKIRR 0.35
73 RDQFMRMRK 0.36
74 RGKFMPIRK 0.36
75 RDQFMKIRK 0.36
76 RDKFMPIRW 0.36
77 RGKFWRIRR 0.37
78 RGRFMPIRR 0.37
79 RNKFMPIRR 0.37
80 RGKFMRMRW 0.37
81 RGRFWRIRR 0.38
82 RGKFMKIRW 0.38
83 RDRFMPIRW 0.38
84 RGKFWRIRK 0.38
85 RGRFMPIRK 0.38
86 RDKFWRIRW 0.38
87 RNKFMPIRK 0.38
88 RGRFWRIRK 0.39
89 RNKFMRMRW 0.39
90 RGRFMKIRW 0.39
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 RDRFMRMRK

10.7

-8.46

2.24
2 RDKFMRMRK

10.72

-7.67

3.05
3 RDRFMRMRR

9.56

-6.41

3.15
4 RDRFMKIRK

11.09

-7.85

3.24
5 RDKFMRMRR

10.33

-7.05

3.28
6 RGKFMKIRR

10.64

-7.32

3.32
7 RDRFMRIRK

11.2

-7.74

3.46
8 RNKFMRIRR

10.64

-7.15

3.49
9 RGKFMRIRR

10.38

-6.72

3.66
10 RDRFMRIRR

11.16

-7.21

3.95
11 RGKFMRIRW

11.64

-7.65

3.99
12 RGRFMRIRR

10.99

-6.84

4.15
13 RGRFMRIRK

10.71

-6.37

4.34
14 RGRFMRIRW

11.42

-7.0

4.42
15 RDRFMRIRW

10.8

-5.87

4.93
16 RNKFMRIRK

11.81

-6.88

4.93
17 RDKFMRIRK

11.03

-5.99

5.04
18 RDKFMKIRR

11.11

-6.04

5.07
19 RDKFMPIRR

11.79

-6.68

5.11
20 RDKFMRIRW

11.94

-6.81

5.13
21 RDQFMRIRK

12.19

-6.87

5.32
22 RNRFMRIRR

12.6

-7.14

5.46
23 RDKFMKIRK

10.98

-5.33

5.65
24 RDQFMRIRR

11.23

-5.52

5.71
25 RDRFMPIRR

11.86

-6.05

5.81
26 RNRFMRIRK

11.96

-6.09

5.87
27 RDRFMKIRR

10.92

-4.99

5.93
28 RDKFMRIRR

10.71

-4.22

6.49
29 RGKFMRIRK

10.98

-4.37

6.61
30 RNKFMRIRW

11.69

-4.59

7.1

 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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