Predicted ligand sequences (modelled structure)


ADAN-name: PIN3_1CKB-28.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 7.379 ΔGbinding 0.133
TOTAL
 7.512
Backbone Hb -1.275 Cis_bond 0.000
Sidechain Hb -1.275 Torsional clash 0.347
Van der Waals -4.616 Backbone clash 0.109
Electrostatics 0.152 Helix dipole 0.000
Solvation Polar 5.222 Water bridges -0.027
Solvation Hyd -6.681 Disulfide 0.000
VdW clashes 2.940 Electrost. Kon 0.120
Entropy sc 1.041 Part.cov.bonds 0.000
Entropy mc

4.185

 ΔGstability

37.074
       

Predicted ligand sequences for model [PIN3_1CKB-28.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_1CKB-28.PDB  

(data)
# Predicted Sequences Value Calculate
1 FPRWYPMKMQ 0.0
2 FPRWYPMKMM 0.05
3 FPRWYKMKMQ 0.05
4 FPRWYPMPMQ 0.06
5 FPRWYKMKMM 0.1
6 FPRWYKMPMQ 0.11
7 FPRWYPMRMQ 0.11
8 FPRWYPMPMM 0.11
9 FPRWYIMKMQ 0.13
10 FPRWYKMRMQ 0.16
11 FPRWYPMRMM 0.16
12 FPRWYKMPMM 0.16
13 FPRWFPMKMQ 0.17
14 FPPWYPMKMQ 0.17
15 FPRWYIMKMM 0.18
16 FPRWYIMPMQ 0.19
17 FPHWYPMKMQ 0.2
18 FPRWYKMRMM 0.21
19 FPRWFKMKMQ 0.21
20 FPPWYKMKMQ 0.22
21 FPRWFPMKMM 0.22
22 FPPWYPMKMM 0.22
23 FPRWFPMPMQ 0.23
24 FPPWYPMPMQ 0.23
25 FPRWYIMRMQ 0.24
26 FPRWYIMPMM 0.24
27 FPHWYKMKMQ 0.25
28 FPHWYPMKMM 0.26
29 FPRWFKMKMM 0.26
30 FPPWYKMKMM 0.27
31 FPHWYPMPMQ 0.27
32 FPPWYKMPMQ 0.28
33 FPRWFKMPMQ 0.28
34 FPRWFPMRMQ 0.28
35 FPRWFPMPMM 0.28
36 FPPWYPMPMM 0.28
37 FPPWYPMRMQ 0.28
38 FPRWYIMRMM 0.29
39 FPRWFIMKMQ 0.29
40 FPPWYIMKMQ 0.3
41 FPRMYPMKMQ 0.3
42 FPRWYPMKMY 0.3
43 FPHWYKMKMM 0.3
44 FPHWYKMPMQ 0.32
45 FPHWYPMRMQ 0.32
46 FPRWFKMRMQ 0.32
47 FPHWYPMPMM 0.32
48 FIRWYPMKMQ 0.32
49 FPHWYIMKMQ 0.33
50 FPRKYPMKMQ 0.33
51 FPPWYKMPMM 0.33
52 FPRWFKMPMM 0.33
53 FPRWFPMRMM 0.33
54 FPPWYKMRMQ 0.33
55 FPPWYPMRMM 0.33
56 FPPWFPMKMQ 0.33
57 FPRMYKMKMQ 0.34
58 FPPWYIMKMM 0.35
59 FPRMYPMKMM 0.35
60 FPRWFIMKMM 0.35
61 FPRWYKMKMY 0.35
62 FPRWFIMPMQ 0.36
63 FFRWYPMKMQ 0.36
64 FPRMYPMPMQ 0.36
65 FPHWYKMRMQ 0.36
66 FPRWYPMKKQ 0.36
67 FPRWYPMPMY 0.36
68 FPPWYIMPMQ 0.36
69 FPHWYKMPMM 0.37
70 FPHWYPMRMM 0.37
71 FIRWYKMKMQ 0.37
72 FPHWFPMKMQ 0.37
73 FPHWYIMKMM 0.38
74 FPRKYPMKMM 0.38
75 FPRKYKMKMQ 0.38
76 FIRWYPMKMM 0.38
77 FPPWYKMRMM 0.38
78 FPPWFPMKMM 0.38
79 FPRWFKMRMM 0.38
80 FPPWFKMKMQ 0.38
81 FIRWYPMPMQ 0.39
82 FPRWYKMKKQ 0.4
83 FPRMYKMKMM 0.4
84 FPRKYPMPMQ 0.4
85 FPPWFPMPMQ 0.4
86 FPHWYIMPMQ 0.4
87 FPRMYPMRMQ 0.41
88 FPRWFIMPMM 0.41
89 FFRWYPMKMM 0.41
90 FPRMYPMPMM 0.41
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 FPRWYKMRMQ

2.92

-11.27

-8.35
2 FPPWYKMKMQ

3.08

-11.23

-8.15
3 FPRWFPMKMM

3.36

-11.32

-7.96
4 FPPWYPMKMM

2.65

-10.46

-7.81
5 FPHWYPMKMQ

2.95

-10.57

-7.62
6 FPRWYKMKMQ

3.69

-11.3

-7.61
7 FPHWYKMKMQ

3.42

-10.92

-7.5
8 FPRWYIMRMQ

4.02

-11.43

-7.41
9 FPRWYKMRMM

3.44

-10.8

-7.36
10 FPRWYPMPMM

3.78

-11.02

-7.24
11 FPRWFKMKMQ

3.81

-10.96

-7.15
12 FPPWYKMKMM

3.38

-10.53

-7.15
13 FPPWYPMKMQ

3.25

-10.38

-7.13
14 FPRWYKMPMQ

4.03

-10.92

-6.89
15 FPRWYKMKMM

4.46

-11.33

-6.87
16 FPRWYIMPMM

4.57

-11.36

-6.79
17 FPRWFKMKMM

4.03

-10.75

-6.72
18 FPRWYKMPMM

3.82

-10.48

-6.66
19 FPRWYIMKMM

4.32

-10.88

-6.56
20 FPRWFPMPMQ

3.86

-10.31

-6.45
21 FPRWYIMKMQ

4.34

-10.76

-6.42
22 FPPWYPMPMQ

4.14

-10.5

-6.36
23 FPRWYPMRMM

4.19

-10.46

-6.27
24 FPHWYPMKMM

4.39

-10.49

-6.1
25 FPRWYPMKMM

4.46

-10.44

-5.98
26 FPRWYPMRMQ

4.23

-9.66

-5.43
27 FPRWYPMKMQ

4.21

-9.59

-5.38
28 FPRWFPMKMQ

4.31

-9.21

-4.9
29 FPRWYIMPMQ

4.77

-9.49

-4.72
30 FPRWYPMPMQ

5.05

-9.34

-4.29

 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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