Predicted ligand sequences (modelled structure)


ADAN-name: BEM1-D1_JO8-LCK-4.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    

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Intraclash 13.689 ΔGbinding 4.013
TOTAL
 17.702
Backbone Hb 0.000 Cis_bond 0.000
Sidechain Hb 0.000 Torsional clash 0.967
Van der Waals -5.531 Backbone clash 0.142
Electrostatics -0.178 Helix dipole 0.000
Solvation Polar 5.142 Water bridges 0.000
Solvation Hyd -8.107 Disulfide 0.000
VdW clashes 8.051 Electrost. Kon -0.170
Entropy sc 0.862 Part.cov.bonds 0.000
Entropy mc

2.977

 ΔGstability

61.289
       

Predicted ligand sequences for model [BEM1-D1_JO8-LCK-4.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-LCK-4.PDB  

(data)
# Predicted Sequences Value Calculate
1 MRPYRFRWRH 0.0
2 MRPYKFRWRH 0.07
3 MRPYRFRWPH 0.07
4 MRPYRFRDRH 0.12
5 MRPYRPRWRH 0.13
6 MRPYRFRWRP 0.13
7 MRPYKFRWPH 0.14
8 MRPYRFRDPH 0.19
9 MRPYKFRDRH 0.19
10 MRPYRFRWVH 0.19
11 IRPYRFRWRH 0.2
12 MRPYRFRWPP 0.2
13 MRPYRPRWPH 0.2
14 MRPYKFRWRP 0.21
15 MRPYKPRWRH 0.21
16 MRPYRFRDRP 0.25
17 IRPYRFRWPH 0.26
18 MRPYKFRDPH 0.26
19 MRPYRPRDRH 0.26
20 MRPYKFRWVH 0.27
21 MRPYRPRWRP 0.27
22 IRPYKFRWRH 0.27
23 MRPYKFRWPP 0.27
24 MRPYRFRWRM 0.28
25 MRPYKPRWPH 0.28
26 MREYRFRWRH 0.28
27 MRPYRFRDPP 0.32
28 IRPYRFRDRH 0.32
29 MRPYRFRDVH 0.32
30 MRPRRFRWRH 0.32
31 MRPYRPRDPH 0.32
32 IRPYRPRWRH 0.33
33 MRPYKPRDRH 0.33
34 IRPYRFRWRP 0.33
35 MRPYRPRWVH 0.33
36 RRPYRFRWRH 0.33
37 MRPYKFRDRP 0.33
38 MRPYRFRWVP 0.33
39 MRPYRPRWPP 0.33
40 IRPYKFRWPH 0.34
41 MRPYKPRWRP 0.34
42 MREYRFRWPH 0.35
43 MRPYRFRPRH 0.35
44 MRPYKFRWRM 0.35
45 MRPYRFRWPM 0.35
46 MRMYRFRWRH 0.36
47 MREYKFRWRH 0.36
48 IRPYRFRDPH 0.38
49 MRPRRFRWPH 0.38
50 MRPYKFRDVH 0.39
51 IRPYRFRWVH 0.39
52 IRPYKFRDRH 0.39
53 MRPYKFRDPP 0.39
54 MRPYRPRDRP 0.39
55 MRPRKFRWRH 0.39
56 MRPYRFRDRM 0.4
57 MRPYKFRWVP 0.4
58 RRPYRFRWPH 0.4
59 MRPYKPRWVH 0.4
60 IRPYKFRWRP 0.4
61 IRPYKPRWRH 0.4
62 RRPYKFRWRH 0.4
63 MREYRFRDRH 0.4
64 IRPYRFRWPP 0.4
65 MRPYKPRDPH 0.4
66 IRPYRPRWPH 0.4
67 MRPYKPRWPP 0.41
68 MRPYKFRWPM 0.42
69 MREYKFRWPH 0.42
70 MREYRPRWRH 0.42
71 MRPYRFRPPH 0.42
72 MREYRFRWRP 0.42
73 MRPYRPRWRM 0.42
74 MRPYKFRPRH 0.43
75 MRMYKFRWRH 0.43
76 MRMYRFRWPH 0.43
77 MRPRRFRDRH 0.44
78 MRPRRPRWRH 0.45
79 MRPYRPRDVH 0.45
80 MRPYRFRDVP 0.45
81 MRPRRFRWRP 0.45
82 IRPYRFRDRP 0.45
83 RRPYRFRDRH 0.45
84 IRPYRPRDRH 0.45
85 IRPYRPRWRP 0.46
86 MRPRKFRWPH 0.46
87 IRPYKFRWVH 0.46
88 MRPYKPRDRP 0.46
89 MRPYRPRWVP 0.46
90 MRPYRPRDPP 0.46
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 MRPYRPRWPH

8.53

-9.35

-0.82
2 MRPYKFRWVH

10.21

-8.98

1.23
3 MREYRFRWRH

8.05

-6.48

1.57
4 MRPYRFRWRP

8.93

-7.22

1.71
5 IRPYKFRWRH

9.35

-6.19

3.16
6 MRPYKFRWRP

11.47

-8.27

3.2
7 MRPYRPRWRP

8.84

-5.24

3.6
8 IRPYRFRWPH

9.64

-4.75

4.89
9 MRPYRFRDPH

10.14

-5.25

4.89
10 MRPYRPRDRH

9.53

-4.39

5.14
11 MRPRRFRWRH

10.61

-5.38

5.23
12 MRPYKFRWPP

10.52

-5.26

5.26
13 MRPYKPRWRH

8.68

-3.21

5.47
14 MRPYKPRWPH

9.47

-3.95

5.52
15 MRPYRFRWPP

10.77

-5.06

5.71
16 IRPYRFRWRH

10.44

-4.29

6.15
17 MRPYRFRDRP

10.8

-4.64

6.16
18 MRPYRFRWPH

10.26

-4.03

6.23
19 MRPYKFRWPH

10.03

-3.66

6.37
20 MRPYRPRWRH

9.11

-2.53

6.58
21 MRPYRFRDVH

10.47

-3.79

6.68
22 MRPYKFRDPH

9.58

-2.83

6.75
23 MRPYRFRDPP

10.1

-2.92

7.18
24 MRPYRFRWRM

11.16

-3.94

7.22
25 IRPYRFRDRH

10.61

-3.19

7.42
26 MRPYRFRDRH

11.74

-4.14

7.6
27 MRPYKFRWRH

10.19

-2.57

7.62
28 MRPYRFRWVH

11.71

-4.02

7.69
29 MRPYRFRWRH

11.21

-3.17

8.04
30 MRPYKFRDRH

11.33

-3.2

8.13

 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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