Predicted ligand sequences (modelled structure)


ADAN-name: BBC1_2SRC-15.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
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 3.484 ΔGbinding -1.168
TOTAL
 2.316
Backbone Hb -0.637 Cis_bond 0.000
Sidechain Hb -0.638 Torsional clash 0.278
Van der Waals -3.364 Backbone clash 0.285
Electrostatics 0.522 Helix dipole 0.000
Solvation Polar 3.373 Water bridges 0.001
Solvation Hyd -5.411 Disulfide 0.000
VdW clashes 0.085 Electrost. Kon 0.669
Entropy sc 0.451 Part.cov.bonds 0.000
Entropy mc

3.504

 ΔGstability

90.415
       

Predicted ligand sequences for model [BBC1_2SRC-15.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-15.PDB  

(data)
# Predicted Sequences Value Calculate
1 RPFIRFKRR 0.0
2 RPWIRFKRR 0.01
3 RPWIRFRRR 0.04
4 RPFIRFRRR 0.04
5 RPFIRFKVR 0.06
6 RPWIRFKVR 0.07
7 RPYIRFKRR 0.08
8 RPFIRFRVR 0.1
9 RPWIRFRVR 0.11
10 RPYIRFRRR 0.12
11 RPFIRFKKR 0.14
12 RPYIRFKVR 0.15
13 RPWIRFKKR 0.15
14 RPYIRFRVR 0.18
15 RPFIRFRKR 0.18
16 RPWIRFRKR 0.19
17 RPFIRFLRR 0.21
18 RPWIRFLRR 0.22
19 RPYIRFKKR 0.23
20 RPYIRFRKR 0.26
21 RPFIRFLVR 0.27
22 RPWIRFLVR 0.28
23 RPYIRFLRR 0.29
24 RPFIRFKRM 0.36
25 RPFIRFLKR 0.36
26 RPWIRFLKR 0.36
27 MPFIRFKRR 0.36
28 MPWIRFKRR 0.36
29 RPYIRFLVR 0.36
30 RPWIRFKRM 0.37
31 RPFIRFRRM 0.39
32 MPFIRFRRR 0.39
33 RPWIRFRRM 0.4
34 MPWIRFRRR 0.4
35 RPFIRFKVM 0.42
36 MPFIRFKVR 0.42
37 MPWIRFKVR 0.43
38 RPWIRFKVM 0.43
39 RPYIRFKRM 0.44
40 MPYIRFKRR 0.44
41 RPYIRFLKR 0.44
42 RPFIRRKRR 0.45
43 RPFIRFRVM 0.45
44 MPFIRFRVR 0.45
45 MPWIRFRVR 0.46
46 RPWIRRKRR 0.46
47 RPWIRFRVM 0.46
48 RPFVRFKRR 0.46
49 MPYIRFRRR 0.47
50 RPFMRFKRR 0.47
51 RPWVRFKRR 0.47
52 RPFIRNKRR 0.47
53 RPWMRFKRR 0.48
54 RPFIRRRRR 0.48
55 RPWIRNKRR 0.48
56 RPYIRFRRM 0.48
57 RPWIRRRRR 0.49
58 RPYIRFKVM 0.5
59 RPFMRFRRR 0.5
60 RPFIRFKKM 0.5
61 RPFVRFRRR 0.5
62 MPFIRFKKR 0.5
63 MPYIRFKVR 0.5
64 RPFIRRKVR 0.51
65 RPFIRNRRR 0.51
66 RPWMRFRRR 0.51
67 RPWIRFKKM 0.51
68 RPWVRFRRR 0.51
69 MPWIRFKKR 0.51
70 RPWIRRKVR 0.52
71 RPWIRNRRR 0.52
72 RPFMRFKVR 0.53
73 RPYIRRKRR 0.53
74 RPFVRFKVR 0.53
75 RPFIRNKVR 0.53
76 RPWMRFKVR 0.54
77 RPWVRFKVR 0.54
78 RPFIRRRVR 0.54
79 MPYIRFRVR 0.54
80 RPYIRFRVM 0.54
81 RPWIRNKVR 0.54
82 RPFIRFRKM 0.54
83 MPFIRFRKR 0.54
84 RPYMRFKRR 0.55
85 RPWIRFRKM 0.55
86 RPYVRFKRR 0.55
87 MPWIRFRKR 0.55
88 RPWIRRRVR 0.55
89 RPFMRFRVR 0.56
90 RPFVRFRVR 0.56
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 RPYIRFRRR

2.94

-11.73

-8.79
2 RPYIRFKVR

2.75

-10.97

-8.22
3 RPWIRFRVR

3.91

-11.31

-7.4
4 RPWIRFRRR

3.18

-10.44

-7.26
5 RPWIRFLVR

3.22

-10.48

-7.26
6 RPWIRFKKR

3.07

-10.1

-7.03
7 RPWIRFKVR

3.14

-9.82

-6.68
8 RPYIRFKKR

3.51

-10.01

-6.5
9 RPFIRFRRR

3.55

-10.0

-6.45
10 RPFIRFKRM

4.14

-10.51

-6.37
11 RPFIRFKKR

4.0

-10.32

-6.32
12 RPWIRFKRM

3.8

-10.09

-6.29
13 RPYIRFLVR

4.52

-10.76

-6.24
14 RPFIRFKRR

4.23

-10.4

-6.17
15 RPFIRFLVR

2.98

-9.06

-6.08
16 RPYIRFRKR

3.03

-9.1

-6.07
17 RPWIRFRKR

4.38

-10.44

-6.06
18 MPWIRFKRR

2.98

-9.03

-6.05
19 MPFIRFKRR

3.09

-9.07

-5.98
20 RPYIRFRVR

3.12

-9.08

-5.96
21 RPWIRFKRR

3.21

-9.14

-5.93
22 RPFIRFLRR

3.16

-9.08

-5.92
23 RPYIRFKRR

4.93

-10.85

-5.92
24 RPYIRFLRR

4.38

-10.28

-5.9
25 RPFIRFRKR

3.29

-9.18

-5.89
26 RPFIRFKVR

3.09

-8.8

-5.71
27 RPWIRFLRR

4.67

-10.38

-5.71
28 RPFIRFRVR

3.32

-8.65

-5.33
29 RPWIRFLKR

4.1

-8.68

-4.58
30 RPFIRFLKR

4.73

-9.07

-4.34

 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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