Predicted ligand sequences (modelled structure)


ADAN-name: PIN3_1YNZ-16.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
G
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 5.476 ΔGbinding 0.875
TOTAL
 6.351
Backbone Hb 0.000 Cis_bond 0.000
Sidechain Hb -0.000 Torsional clash 0.282
Van der Waals -2.594 Backbone clash 0.160
Electrostatics 0.166 Helix dipole 0.000
Solvation Polar 2.363 Water bridges 0.000
Solvation Hyd -4.064 Disulfide 0.000
VdW clashes 1.855 Electrost. Kon 0.174
Entropy sc 0.327 Part.cov.bonds 0.000
Entropy mc

2.366

 ΔGstability

10.438
       

Predicted ligand sequences for model [PIN3_1YNZ-16.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_1YNZ-16.PDB  

(data)
# Predicted Sequences Value Calculate
1 RHPIRSIWR 0.0
2 RHFIRSIWR 0.08
3 RHPIRGIWR 0.18
4 RHPIKSIWR 0.2
5 RHKIRSIWR 0.2
6 RHPLRSIWR 0.25
7 RHFIRGIWR 0.26
8 RHPMRSIWR 0.26
9 RHFIKSIWR 0.28
10 RHFLRSIWR 0.33
11 RHPIRSHWR 0.33
12 RHFMRSIWR 0.34
13 RHPIKGIWR 0.38
14 RHKIRGIWR 0.38
15 RHFIRSHWR 0.4
16 RHKIKSIWR 0.4
17 RHPIRSIWY 0.41
18 RHPLRGIWR 0.43
19 RHPMRGIWR 0.44
20 RHPIRSIWA 0.44
21 RHKLRSIWR 0.45
22 RHPLKSIWR 0.45
23 RHPMKSIWR 0.46
24 RHKMRSIWR 0.46
25 RHFIKGIWR 0.46
26 RHFIRSIWY 0.48
27 RHFLRGIWR 0.51
28 RHPIRGHWR 0.51
29 RHFIRSIWA 0.51
30 RHFMRGIWR 0.52
31 RHFLKSIWR 0.53
32 RHPIKSHWR 0.53
33 RHKIRSHWR 0.53
34 RHFMKSIWR 0.54
35 RHPLRSHWR 0.57
36 RHPMRSHWR 0.58
37 RHFIRGHWR 0.58
38 RHKIKGIWR 0.58
39 RHPIRGIWY 0.59
40 RHFIKSHWR 0.6
41 RHKIRSIWY 0.61
42 RHPIKSIWY 0.61
43 RHPIRGIWA 0.62
44 RHPLKGIWR 0.63
45 RHKLRGIWR 0.63
46 RHKMRGIWR 0.64
47 RHPMKGIWR 0.64
48 RHPIKSIWA 0.64
49 RHKIRSIWA 0.64
50 RHKLKSIWR 0.65
51 RHFLRSHWR 0.65
52 RHPLRSIWY 0.66
53 RHFMRSHWR 0.66
54 RHKMKSIWR 0.66
55 RHFIRGIWY 0.67
56 RHPMRSIWY 0.67
57 RHFIKSIWY 0.69
58 RHPLRSIWA 0.69
59 RHFIRGIWA 0.69
60 RHPMRSIWA 0.7
61 RHFLKGIWR 0.71
62 RHPIKGHWR 0.71
63 RHFIKSIWA 0.71
64 RHKIRGHWR 0.71
65 RHFMKGIWR 0.72
66 RHFLRSIWY 0.73
67 RHPIRSHWY 0.73
68 RHKIKSHWR 0.73
69 RHFMRSIWY 0.74
70 RHPLRGHWR 0.75
71 RHPMRGHWR 0.76
72 RHFLRSIWA 0.76
73 RHPIRSHWA 0.76
74 RHPLKSHWR 0.77
75 RHFMRSIWA 0.77
76 RHKLRSHWR 0.78
77 RHPMKSHWR 0.78
78 RHFIKGHWR 0.78
79 RHKIRGIWY 0.79
80 RHPIKGIWY 0.79
81 RHKMRSHWR 0.79
82 RHFIRSHWY 0.81
83 RHKIKSIWY 0.81
84 RHKIRGIWA 0.82
85 RHPIKGIWA 0.82
86 RHKLKGIWR 0.83
87 RHFLRGHWR 0.83
88 RHFMRGHWR 0.84
89 RHKIKSIWA 0.84
90 RHFIRSHWA 0.84
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 RHPMRGIWR

2.57

-3.9

-1.33
2 RHKIRGIWR

3.35

-4.61

-1.26
3 RHFMRGIWR

2.89

-4.03

-1.14
4 RHPIRGHWR

3.34

-4.27

-0.93
5 RHFIKGIWR

2.69

-3.54

-0.85
6 RHPIRSIWA

3.36

-4.16

-0.8
7 RHPIRSIWY

4.39

-4.94

-0.55
8 RHPIKGIWR

2.51

-3.01

-0.5
9 RHPMRSIWR

3.5

-3.98

-0.48
10 RHPLRSIWR

5.1

-5.48

-0.38
11 RHPLRGIWR

2.43

-2.69

-0.26
12 RHPIRGIWR

2.72

-2.83

-0.11
13 RHKMRSIWR

3.54

-3.64

-0.1
14 RHFLRGIWR

3.57

-3.66

-0.09
15 RHFIRSIWA

3.47

-3.55

-0.08
16 RHPMKSIWR

3.29

-3.15

0.14
17 RHKLRSIWR

3.57

-3.35

0.22
18 RHFMRSIWR

3.56

-3.31

0.25
19 RHKIRSIWR

3.63

-3.34

0.29
20 RHPIRSIWR

3.87

-3.56

0.31
21 RHFIKSIWR

3.36

-2.89

0.47
22 RHFIRSIWR

4.21

-3.71

0.5
23 RHFIRGIWR

2.63

-2.05

0.58
24 RHFLRSIWR

3.38

-2.49

0.89
25 RHFIRSIWY

5.2

-4.05

1.15
26 RHKIKSIWR

3.73

-2.43

1.3
27 RHFIRSHWR

4.82

-3.45

1.37
28 RHPIRSHWR

4.38

-2.94

1.44
29 RHPLKSIWR

6.28

-4.69

1.59
30 RHPIKSIWR

4.73

-2.89

1.84

 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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