Predicted ligand sequences (modelled structure)


ADAN-name: BOI2_1YCS-21.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
G
G
 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 7.480 ΔGbinding 0.221
TOTAL
 7.701
Backbone Hb -0.000 Cis_bond 0.000
Sidechain Hb 0.000 Torsional clash 0.279
Van der Waals -2.809 Backbone clash 0.335
Electrostatics 0.042 Helix dipole 0.000
Solvation Polar 3.058 Water bridges -0.049
Solvation Hyd -4.175 Disulfide 0.000
VdW clashes 2.273 Electrost. Kon 0.010
Entropy sc 0.749 Part.cov.bonds 0.000
Entropy mc

0.843

 ΔGstability

68.040
       

Predicted ligand sequences for model [BOI2_1YCS-21.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).
 
  BOI2_1YCS-21.PDB  

(data)
# Predicted Sequences Value Calculate
1 NRIWGIPDKK 0.0
2 NKIWGIPDKK 0.01
3 NRIWGFPDKK 0.03
4 NRRWGIPDKK 0.03
5 NKIWGFPDKK 0.04
6 NRFWGIPDKK 0.04
7 NKRWGIPDKK 0.05
8 NKFWGIPDKK 0.05
9 NRRWGFPDKK 0.06
10 NRIFGIPDKK 0.06
11 NRIIGIPDKK 0.06
12 NRFWGFPDKK 0.07
13 NRIWGYPDKK 0.07
14 NKIFGIPDKK 0.07
15 NKIIGIPDKK 0.07
16 NKFWGFPDKK 0.08
17 NKRWGFPDKK 0.08
18 NKIWGYPDKK 0.08
19 NRIFGFPDKK 0.09
20 NRIIGFPDKK 0.09
21 NRRFGIPDKK 0.09
22 NRRIGIPDKK 0.09
23 NRFFGIPDKK 0.09
24 NRFIGIPDKK 0.1
25 NKRFGIPDKK 0.1
26 NKIIGFPDKK 0.1
27 NKIFGFPDKK 0.1
28 NRFWGYPDKK 0.1
29 NRRWGYPDKK 0.1
30 NKRWGYPDKK 0.11
31 NKFIGIPDKK 0.11
32 NKFFGIPDKK 0.11
33 NKRIGIPDKK 0.11
34 NRRIGFPDKK 0.12
35 NRFFGFPDKK 0.12
36 NKFWGYPDKK 0.12
37 NRRFGFPDKK 0.12
38 NRIFGYPDKK 0.12
39 NRFIGFPDKK 0.13
40 NKRFGFPDKK 0.13
41 NRIIGYPDKK 0.13
42 NKIFGYPDKK 0.14
43 NKFFGFPDKK 0.14
44 NKFIGFPDKK 0.14
45 NKRIGFPDKK 0.14
46 NKIIGYPDKK 0.14
47 NRRFGYPDKK 0.16
48 NRRIGYPDKK 0.16
49 NRFIGYPDKK 0.16
50 NRFFGYPDKK 0.16
51 NKFFGYPDKK 0.17
52 NKRFGYPDKK 0.17
53 NKRIGYPDKK 0.17
54 NKFIGYPDKK 0.18
55 NRIWGITDKK 0.31
56 NMIWGIPDKK 0.32
57 NKIWGITDKK 0.33
58 NRIWGIPDVK 0.33
59 NRIWGIPDRK 0.34
60 NRRWGITDKK 0.34
61 NRIWGFTDKK 0.34
62 NRFWGITDKK 0.35
63 NKIWGIPDRK 0.35
64 NMIWGFPDKK 0.35
65 NKIWGFTDKK 0.35
66 NKIWGIPDVK 0.35
67 NRIWGIEDKK 0.35
68 NMRWGIPDKK 0.35
69 NMFWGIPDKK 0.35
70 NKIWGIEDKK 0.36
71 NKFWGITDKK 0.36
72 NKRWGITDKK 0.36
73 NRIWGFPDVK 0.36
74 NRFWGIPDVK 0.37
75 NRRWGIPDRK 0.37
76 NRIFGITDKK 0.37
77 NRIWGFPDRK 0.37
78 NRRWGIPDVK 0.37
79 NRIIGITDKK 0.37
80 NKIWGFPDVK 0.38
81 NRRWGFTDKK 0.38
82 NMIIGIPDKK 0.38
83 NKRWGIPDVK 0.38
84 NRFWGFTDKK 0.38
85 NRFWGIPDRK 0.38
86 NKIFGITDKK 0.38
87 NMRWGFPDKK 0.38
88 NRIWGYTDKK 0.38
89 NMIFGIPDKK 0.38
90 NKIWGFPDRK 0.38
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 NRFWGIPDKK

4.88

-6.14

-1.26
2 NRFWGYPDKK

5.09

-6.13

-1.04
3 NRFWGFPDKK

5.9

-6.78

-0.88
4 NKRWGIPDKK

5.38

-5.71

-0.33
5 NRRWGFPDKK

5.15

-5.09

0.06
6 NRIWGFPDKK

5.64

-5.33

0.31
7 NRFFGIPDKK

5.9

-5.16

0.74
8 NKFWGIPDKK

4.21

-3.08

1.13
9 NRIIGIPDKK

5.91

-4.74

1.17
10 NRRIGIPDKK

6.63

-5.35

1.28
11 NRIWGIPDKK

5.45

-4.01

1.44
12 NKRWGFPDKK

5.02

-3.11

1.91
13 NKIWGIPDKK

5.12

-3.06

2.06
14 NKIFGIPDKK

5.22

-2.98

2.24
15 NKFWGFPDKK

6.45

-4.01

2.44
16 NRRWGYPDKK

6.65

-4.1

2.55
17 NKIIGFPDKK

6.96

-4.26

2.7
18 NKIIGIPDKK

7.35

-4.39

2.96
19 NRIFGFPDKK

6.69

-3.62

3.07
20 NRIFGIPDKK

7.58

-4.5

3.08
21 NKIWGFPDKK

8.18

-4.58

3.6
22 NRFIGIPDKK

7.03

-3.26

3.77
23 NRRWGIPDKK

7.24

-3.09

4.15
24 NKIFGFPDKK

7.59

-3.27

4.32
25 NKRWGYPDKK

6.54

-2.18

4.36
26 NKIWGYPDKK

7.74

-3.27

4.47
27 NRRFGIPDKK

8.6

-3.45

5.15
28 NRIWGYPDKK

7.18

-1.75

5.43
29 NRIIGFPDKK

9.02

-2.37

6.65
30 NKRFGIPDKK

7.94

-0.19

7.75

 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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