Predicted ligand sequences (modelled structure)


ADAN-name: BBC1_2SRC-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    

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Intraclash 9.674 ΔGbinding 3.844
TOTAL
 13.518
Backbone Hb -0.637 Cis_bond 0.000
Sidechain Hb -0.638 Torsional clash 1.605
Van der Waals -5.856 Backbone clash 0.090
Electrostatics -0.475 Helix dipole 0.000
Solvation Polar 5.874 Water bridges 0.000
Solvation Hyd -8.882 Disulfide 0.000
VdW clashes 9.714 Electrost. Kon -0.645
Entropy sc 0.918 Part.cov.bonds 0.000
Entropy mc

2.867

 ΔGstability

100.645
       

Predicted ligand sequences for model [BBC1_2SRC-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).
 
  BBC1_2SRC-5.PDB  

(data)
# Predicted Sequences Value Calculate
1 RKWRKFWDHP 0.0
2 RKWRNFWDHP 0.0
3 RKWRNFWEHP 0.01
4 RKWRKFWEHP 0.01
5 NKWRKFWDHP 0.03
6 NKWRNFWDHP 0.03
7 RKWWNFWDHP 0.04
8 NKWRKFWEHP 0.04
9 RKWWKFWDHP 0.04
10 NKWRNFWEHP 0.04
11 RKWWKFWEHP 0.05
12 RKWWNFWEHP 0.05
13 SKWRKFWDHP 0.07
14 NKWWKFWDHP 0.07
15 NKWWNFWDHP 0.07
16 SKWRNFWDHP 0.07
17 RKWRKFWPHP 0.07
18 RKWRNFWPHP 0.07
19 NKWWKFWEHP 0.08
20 SKWRKFWEHP 0.08
21 NKWWNFWEHP 0.08
22 SKWRNFWEHP 0.08
23 RKWRKPWDHP 0.08
24 RKWRNPWDHP 0.08
25 RKWRNPWEHP 0.09
26 NKWRNFWPHP 0.1
27 RKWRKPWEHP 0.1
28 NKWRKFWPHP 0.1
29 SKWWNFWDHP 0.11
30 NKWRNPWDHP 0.11
31 SKWWKFWDHP 0.11
32 NKWRKPWDHP 0.11
33 NKWRNPWEHP 0.12
34 SKWWNFWEHP 0.12
35 SKWWKFWEHP 0.12
36 NKWRKPWEHP 0.12
37 RKWWNFWPHP 0.12
38 RKWWKFWPHP 0.12
39 RKWRNFRDHP 0.13
40 RKWRKFRDHP 0.13
41 RKWWNPWDHP 0.13
42 RKWWKPWDHP 0.13
43 SKWRKFWPHP 0.14
44 NKWWKFWPHP 0.14
45 NKWWNFWPHP 0.14
46 RKWRNFREHP 0.14
47 RKWWNPWEHP 0.14
48 RKWRKFREHP 0.14
49 RKWWKPWEHP 0.14
50 SKWRNFWPHP 0.14
51 RKWRKFWDDP 0.15
52 NKWWKPWDHP 0.15
53 SKWRNPWDHP 0.15
54 SKWRKPWDHP 0.15
55 RKWRNFWDDP 0.15
56 NKWWNPWDHP 0.15
57 SKWRNPWEHP 0.16
58 RKWRNFWEDP 0.16
59 RKWRKPWPHP 0.16
60 NKWRKFRDHP 0.16
61 RKWRNPWPHP 0.16
62 NKWWNPWEHP 0.16
63 SKWRKPWEHP 0.16
64 NKWRNFRDHP 0.16
65 RKWRKFWEDP 0.16
66 RKWWNFRDHP 0.17
67 NKWRKFREHP 0.17
68 NKWWKPWEHP 0.17
69 NKWRNFREHP 0.17
70 RKWWKFRDHP 0.17
71 NKWRNFWDDP 0.18
72 NKWRNPWPHP 0.18
73 RKWWNFREHP 0.18
74 RKWRYFWDHP 0.18
75 NKWRKPWPHP 0.18
76 NKWRKFWDDP 0.18
77 SKWWKFWPHP 0.18
78 SKWWNFWPHP 0.18
79 RKWRYFWEHP 0.19
80 SKWWNPWDHP 0.19
81 NKWRKFWEDP 0.19
82 NKWRNFWEDP 0.19
83 RKWWKFREHP 0.19
84 SKWWKPWDHP 0.19
85 RKWWNPWPHP 0.2
86 RKWRNFRPHP 0.2
87 SKWRKFRDHP 0.2
88 NKWRYFWDHP 0.2
89 SKWRNFRDHP 0.2
90 SKWWNPWEHP 0.2
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 RKWRKFWPHP

9.43

-11.75

-2.32
2 RKWRKPWDHP

7.76

-9.1

-1.34
3 RKWRNPWDHP

8.54

-9.55

-1.01
4 RKWRKPWEHP

6.91

-7.52

-0.61
5 SKWRNFWDHP

9.9

-9.27

0.63
6 NKWRNPWDHP

7.42

-6.67

0.75
7 RKWWNFWEHP

9.12

-8.08

1.04
8 SKWRKFWDHP

10.04

-8.81

1.23
9 RKWRKFWDHP

9.49

-8.24

1.25
10 SKWRKFWEHP

10.36

-9.09

1.27
11 NKWRNFWDHP

9.43

-8.12

1.31
12 RKWWKFWEHP

10.32

-8.98

1.34
13 RKWWKFWDHP

8.18

-6.75

1.43
14 NKWWKFWDHP

9.82

-8.11

1.71
15 RKWRKFWEHP

9.24

-7.4

1.84
16 NKWWNFWDHP

10.11

-8.24

1.87
17 RKWRNFWDHP

9.09

-7.14

1.95
18 NKWRKFWEHP

9.35

-7.25

2.1
19 RKWRNPWEHP

8.79

-6.29

2.5
20 RKWRNFWPHP

8.9

-6.22

2.68
21 NKWWNFWEHP

9.19

-5.98

3.21
22 SKWWNFWDHP

9.23

-5.98

3.25
23 NKWRNFWPHP

8.16

-4.88

3.28
24 RKWRNFWEHP

8.79

-5.47

3.32
25 NKWRNFWEHP

8.79

-5.42

3.37
26 NKWRKFWPHP

8.94

-5.31

3.63
27 SKWRNFWEHP

9.16

-5.08

4.08
28 NKWRKFWDHP

9.86

-5.72

4.14
29 RKWWNFWDHP

9.26

-4.66

4.6
30 NKWWKFWEHP

10.39

-5.58

4.81

 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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