Predicted ligand sequences (modelled structure)


ADAN-name: BBC1_1TG0-27.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 1.749 ΔGbinding -4.602
TOTAL
 -2.853
Backbone Hb -1.275 Cis_bond 0.000
Sidechain Hb -1.275 Torsional clash 0.215
Van der Waals -4.145 Backbone clash 0.033
Electrostatics -0.567 Helix dipole 0.000
Solvation Polar 4.852 Water bridges -0.098
Solvation Hyd -5.739 Disulfide 0.000
VdW clashes 0.837 Electrost. Kon -0.662
Entropy sc 1.048 Part.cov.bonds 0.000
Entropy mc

2.206

 ΔGstability

6.578
       

Predicted ligand sequences for model [BBC1_1TG0-27.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).
 
  BBC1_1TG0-27.PDB  

(data)
# Predicted Sequences Value Calculate
1 RRRRPPIRR 0.0
2 RRRRPPIRK 0.02
3 RRRRPPIRW 0.05
4 RRRRPKIRR 0.19
5 RKRRPPIRR 0.2
6 RKRRPPIRK 0.21
7 RRRRPKIRK 0.21
8 RRRRPKIRW 0.24
9 RKRRPPIRW 0.24
10 RRRRPLIRR 0.25
11 RRRRPLIRK 0.27
12 RRRRPLIRW 0.3
13 RRRRPPKRR 0.3
14 RRRRPPKRK 0.32
15 RRRRPPKRW 0.35
16 RRRRWPIRR 0.37
17 RKRRPKIRR 0.38
18 RRRRWPIRK 0.39
19 RKRRPKIRK 0.4
20 RRRRPPIWR 0.42
21 RRRRWPIRW 0.42
22 RKRRPKIRW 0.43
23 RRRRPPIWK 0.44
24 RRRRPPMRR 0.45
25 RKRRPLIRR 0.45
26 RRKRPPIRR 0.45
27 RKRRPLIRK 0.46
28 RRRRPPMRK 0.47
29 RRRRPPIWW 0.47
30 RRRRMPIRR 0.47
31 RRKRPPIRK 0.47
32 RKRRPPKRR 0.49
33 RRRRMPIRK 0.49
34 RKRRPLIRW 0.49
35 RRRRPKKRR 0.49
36 RRRRPPMRW 0.5
37 RRKRPPIRW 0.5
38 RKRRPPKRK 0.51
39 RRRRPKKRK 0.51
40 RRRRMPIRW 0.52
41 RKRRPPKRW 0.54
42 RRRRPKKRW 0.54
43 RRRRPLKRR 0.55
44 RRRRWKIRR 0.56
45 RKRRWPIRR 0.57
46 RRRRPLKRK 0.57
47 RRRRWKIRK 0.58
48 RKRRWPIRK 0.59
49 RRRRPLKRW 0.6
50 RRRRPKIWR 0.61
51 RRRRWKIRW 0.61
52 RRRRWLIRR 0.62
53 RKRRWPIRW 0.62
54 RKRRPPIWR 0.62
55 RRRRPKIWK 0.63
56 RRRRWLIRK 0.64
57 RRRRPKMRR 0.64
58 RKRRPPMRR 0.64
59 RKRRPPIWK 0.64
60 RRKRPKIRR 0.64
61 RKKRPPIRR 0.65
62 RRRRPKMRK 0.65
63 RRRRMKIRR 0.66
64 RRRRPKIWW 0.66
65 RKRRPPMRK 0.66
66 RRKRPKIRK 0.66
67 RKRRMPIRR 0.67
68 RKKRPPIRK 0.67
69 RRRRWLIRW 0.67
70 RRRRWPKRR 0.67
71 RRRRPLIWR 0.67
72 RKRRPPIWW 0.67
73 RRRRMKIRK 0.68
74 RKRRPKKRR 0.68
75 RRRRPKMRW 0.68
76 RKRRMPIRK 0.69
77 RRRRWPKRK 0.69
78 RKRRPPMRW 0.69
79 RRRRPLIWK 0.69
80 RRKRPKIRW 0.69
81 RKKRPPIRW 0.7
82 RRKRPLIRR 0.7
83 RRRRPLMRR 0.7
84 RKRRPKKRK 0.7
85 RRRRMKIRW 0.71
86 RKRRMPIRW 0.72
87 RRKRPLIRK 0.72
88 RRRRPLMRK 0.72
89 RRRRWPKRW 0.72
90 RRRRPLIWW 0.72
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 RKRRPLIRK

3.67

-12.55

-8.88
2 RRRRPPIWK

3.83

-12.0

-8.17
3 RRRRPPMRK

3.84

-11.92

-8.08
4 RKRRPKIRR

3.93

-11.5

-7.57
5 RKRRPLIRR

3.64

-10.7

-7.06
6 RRRRPPKRR

3.05

-9.72

-6.67
7 RRRRPPMRR

4.27

-10.84

-6.57
8 RRRRPKIRW

3.86

-10.41

-6.55
9 RKRRPKIRK

3.5

-9.35

-5.85
10 RRRRPPKRW

4.08

-9.74

-5.66
11 RRRRPPIWW

3.35

-9.0

-5.65
12 RRRRPLIRW

4.76

-10.4

-5.64
13 RKRRPPIRK

4.18

-9.61

-5.43
14 RRRRPLIRR

5.86

-11.06

-5.2
15 RRRRPPIRR

6.1

-10.79

-4.69
16 RRKRPPIRR

4.85

-9.51

-4.66
17 RRRRPKIRK

5.7

-10.29

-4.59
18 RRRRPPIWR

3.75

-8.29

-4.54
19 RRRRPPKRK

4.75

-9.23

-4.48
20 RRRRWPIRW

4.52

-8.7

-4.18
21 RRRRPPIRW

4.48

-8.65

-4.17
22 RRRRWPIRR

4.66

-8.74

-4.08
23 RRRRMPIRR

4.51

-7.67

-3.16
24 RKRRPKIRW

5.77

-8.76

-2.99
25 RKRRPPIRR

5.34

-8.31

-2.97
26 RKRRPPIRW

5.48

-8.01

-2.53
27 RRRRPLIRK

5.68

-8.2

-2.52
28 RRRRPPIRK

6.5

-8.61

-2.11
29 RRRRPKIRR

5.49

-7.14

-1.65
30 RRRRWPIRK

6.75

-8.03

-1.28

 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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