Predicted ligand sequences (modelled structure)


ADAN-name: PIN3_1ZX6-18.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
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 0.776 ΔGbinding 1.000
TOTAL
 1.776
Backbone Hb 0.000 Cis_bond 0.000
Sidechain Hb 0.000 Torsional clash 0.309
Van der Waals -2.894 Backbone clash 1.067
Electrostatics 0.091 Helix dipole 0.000
Solvation Polar 2.366 Water bridges -0.002
Solvation Hyd -4.489 Disulfide 0.000
VdW clashes 2.873 Electrost. Kon 0.103
Entropy sc 0.343 Part.cov.bonds 0.000
Entropy mc

2.300

 ΔGstability

6.783
       

Predicted ligand sequences for model [PIN3_1ZX6-18.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).
 
  PIN3_1ZX6-18.PDB  

(data)
# Predicted Sequences Value Calculate
1 RPPIRSIRAW 0.0
2 RPPIRSIRWW 0.08
3 RFPIRSIRAW 0.11
4 RPPIRGIRAW 0.11
5 RPPIKSIRAW 0.14
6 RPFIRSIRAW 0.17
7 RMPIRSIRAW 0.19
8 RPPIRGIRWW 0.19
9 RPPIRSHRAW 0.19
10 RFPIRSIRWW 0.19
11 RPKIRSIRAW 0.2
12 RFPIRGIRAW 0.22
13 RPPIKSIRWW 0.22
14 RFPIKSIRAW 0.25
15 RPFIRSIRWW 0.25
16 KPPIRSIRAW 0.25
17 RPPIKGIRAW 0.25
18 RMPIRSIRWW 0.27
19 RPPIRSHRWW 0.27
20 RFFIRSIRAW 0.28
21 RPFIRGIRAW 0.28
22 RPKIRSIRWW 0.28
23 RMPIRGIRAW 0.3
24 RPPIRGHRAW 0.3
25 RFPIRSHRAW 0.3
26 RFPIRGIRWW 0.3
27 RPPIRSIRFW 0.31
28 RPKIRGIRAW 0.31
29 RPFIKSIRAW 0.31
30 RFKIRSIRAW 0.31
31 RFPIKSIRWW 0.33
32 RMPIKSIRAW 0.33
33 RPPIKSHRAW 0.33
34 KPPIRSIRWW 0.33
35 RPPIKGIRWW 0.33
36 RPKIKSIRAW 0.34
37 RPPIWSIRAW 0.35
38 RFFIRSIRWW 0.36
39 KPPIRGIRAW 0.36
40 RPFIRSHRAW 0.36
41 RMFIRSIRAW 0.36
42 RFPIKGIRAW 0.36
43 KFPIRSIRAW 0.36
44 RPFIRGIRWW 0.36
45 RMPIRSHRAW 0.38
46 RFPIRSHRWW 0.38
47 RPPIRGHRWW 0.38
48 RMPIRGIRWW 0.38
49 KPPIKSIRAW 0.39
50 RFFIRGIRAW 0.39
51 RPFIKSIRWW 0.39
52 RMKIRSIRAW 0.39
53 RFKIRSIRWW 0.39
54 RPKIRSHRAW 0.39
55 RPKIRGIRWW 0.39
56 RFPIRGHRAW 0.41
57 RMPIKSIRWW 0.41
58 RPPIKSHRWW 0.41
59 RPKIKSIRWW 0.42
60 RPFIKGIRAW 0.42
61 RPPIRGIRFW 0.42
62 RFPIRSIRFW 0.42
63 RFFIKSIRAW 0.42
64 RFKIRGIRAW 0.42
65 KPFIRSIRAW 0.42
66 RMFIRSIRWW 0.43
67 RPPIWSIRWW 0.43
68 RFPIKSHRAW 0.44
69 RPPIKGHRAW 0.44
70 KMPIRSIRAW 0.44
71 KPPIRGIRWW 0.44
72 RMPIKGIRAW 0.44
73 KFPIRSIRWW 0.44
74 RPFIRSHRWW 0.44
75 KPPIRSHRAW 0.44
76 RFPIKGIRWW 0.44
77 RMPIRSHRWW 0.45
78 RFKIKSIRAW 0.45
79 RPPIKSIRFW 0.45
80 KPKIRSIRAW 0.45
81 RPKIKGIRAW 0.45
82 RPPIWGIRAW 0.46
83 RFPIWSIRAW 0.46
84 KPPIKSIRWW 0.47
85 RFFIRSHRAW 0.47
86 RPFIRGHRAW 0.47
87 RPKIRSHRWW 0.47
88 RFFIRGIRWW 0.47
89 KFPIRGIRAW 0.47
90 RMKIRSIRWW 0.47
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 RPPIRGIRWW

1.3

-5.65

-4.35
2 RPPIRGIRAW

1.25

-4.87

-3.62
3 RPKIRGIRAW

1.09

-4.24

-3.15
4 RPPIKGIRAW

1.01

-3.93

-2.92
5 RPFIRGIRAW

1.14

-3.93

-2.79
6 RPPIRGHRAW

1.53

-4.23

-2.7
7 RFPIRGIRWW

0.99

-3.58

-2.59
8 RFPIRGIRAW

1.04

-3.35

-2.31
9 RPKIRSIRWW

3.31

-4.73

-1.42
10 RPFIRSIRWW

3.37

-4.69

-1.32
11 RMPIRGIRAW

1.16

-2.36

-1.2
12 RPPIRSIRAW

2.98

-4.09

-1.11
13 RPPIRSHRWW

2.9

-3.96

-1.06
14 RPFIRSIRAW

3.17

-4.22

-1.05
15 RFPIRSHRAW

2.97

-3.91

-0.94
16 RPFIKSIRAW

3.19

-4.11

-0.92
17 RPPIRSIRFW

3.14

-3.97

-0.83
18 RPKIRSIRAW

3.18

-3.98

-0.8
19 RPPIKSIRWW

3.22

-3.97

-0.75
20 KPPIRSIRAW

3.27

-3.78

-0.51
21 RPPIRSIRWW

3.25

-3.74

-0.49
22 RFPIRSIRWW

3.27

-3.59

-0.32
23 RFFIRSIRAW

3.06

-3.19

-0.13
24 RMPIRSIRWW

3.31

-3.37

-0.06
25 RPPIKSIRAW

3.15

-3.15

0.0
26 RPPIRSHRAW

2.81

-2.81

0.0
27 RFPIKSIRAW

3.13

-2.88

0.25
28 RFPIRSIRAW

3.39

-3.07

0.32
29 RFKIRSIRAW

3.09

-2.19

0.9
30 RMPIRSIRAW

3.73

-2.7

1.03

 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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