Predicted ligand sequences (modelled structure)


ADAN-name: PIN3_1YNZ-11.PDB (view again the scoring matrix)

Starting poly-Ala ligand sequence and binding properties                 (Help)

position 1 2 3 4 5 6 7
poly-Ala
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 2.609 ΔGbinding 0.930
TOTAL
 3.539
Backbone Hb -1.525 Cis_bond 0.000
Sidechain Hb -1.525 Torsional clash 1.075
Van der Waals -3.426 Backbone clash 0.003
Electrostatics 0.167 Helix dipole 0.000
Solvation Polar 4.686 Water bridges -0.090
Solvation Hyd -4.437 Disulfide 0.000
VdW clashes 2.806 Electrost. Kon 0.207
Entropy sc 1.458 Part.cov.bonds 0.000
Entropy mc

1.534

 ΔGstability

8.838
       

Predicted ligand sequences for model [PIN3_1YNZ-11.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-11.PDB  

(data)
# Predicted Sequences Value Calculate
1 RRPIFRY 0.0
2 RRPMFRY 0.04
3 RRPIGRY 0.05
4 RRPMGRY 0.09
5 RRPIPRY 0.2
6 RRPMPRY 0.24
7 RRKIFRY 0.24
8 RRRIFRY 0.29
9 RRKIGRY 0.29
10 RRKMFRY 0.29
11 RRKMGRY 0.33
12 RRRMFRY 0.33
13 RRRIGRY 0.34
14 RRPIFRF 0.34
15 RRPQFRY 0.38
16 RRRMGRY 0.38
17 RRPMFRF 0.38
18 RRPIGRF 0.39
19 RRPIFRR 0.39
20 RRPQGRY 0.42
21 RRPMGRF 0.43
22 RRPMFRR 0.43
23 RRKIPRY 0.44
24 RRPIGRR 0.44
25 RRPMGRR 0.48
26 RRKMPRY 0.48
27 RRRIPRY 0.49
28 RPPIFRY 0.5
29 RRRMPRY 0.53
30 RPPMFRY 0.54
31 RRPIPRF 0.54
32 RPPIGRY 0.55
33 RRPQPRY 0.57
34 RRPMPRF 0.58
35 RRKIFRF 0.58
36 RPPMGRY 0.59
37 RRPIPRR 0.59
38 RRKQFRY 0.62
39 RRKMFRF 0.62
40 RRRIFRF 0.63
41 RRKIGRF 0.63
42 RRPMPRR 0.63
43 RRKIFRR 0.64
44 RRRQFRY 0.66
45 RRKMGRF 0.67
46 RRKQGRY 0.67
47 RRRIGRF 0.67
48 RRRMFRF 0.67
49 RRRIFRR 0.68
50 RRKIGRR 0.68
51 RRKMFRR 0.68
52 RPPIPRY 0.7
53 RRPQFRF 0.71
54 RRRQGRY 0.71
55 RRRMGRF 0.72
56 RRRMFRR 0.72
57 RRKMGRR 0.73
58 RRRIGRR 0.73
59 RPKIFRY 0.74
60 RPPMPRY 0.74
61 RRPQGRF 0.76
62 RRPQFRR 0.77
63 RRRMGRR 0.77
64 RRKIPRF 0.78
65 RPKIGRY 0.79
66 RPKMFRY 0.79
67 RPRIFRY 0.79
68 RRPQGRR 0.81
69 RRKQPRY 0.82
70 RRKMPRF 0.82
71 RRRIPRF 0.82
72 RPKMGRY 0.83
73 RRKIPRR 0.83
74 RPRMFRY 0.83
75 RPPIFRF 0.84
76 RPRIGRY 0.84
77 RRRQPRY 0.86
78 RRRMPRF 0.87
79 RPPMFRF 0.88
80 RPRMGRY 0.88
81 RPPQFRY 0.88
82 RRKMPRR 0.88
83 RRRIPRR 0.88
84 RPPIGRF 0.89
85 RPPIFRR 0.89
86 RRPQPRF 0.91
87 RPPQGRY 0.92
88 RRRMPRR 0.92
89 RPPMFRR 0.93
90 RPPMGRF 0.93
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 RRPMGRR

2.03

-8.71

-6.68
2 RRRMGRY

2.14

-7.36

-5.22
3 RRPIGRY

2.12

-7.05

-4.93
4 RRRIGRY

2.12

-6.96

-4.84
5 RRPIGRR

1.91

-6.37

-4.46
6 RRKIGRY

2.02

-6.39

-4.37
7 RRPMGRF

2.02

-6.37

-4.35
8 RRRMPRY

2.05

-6.22

-4.17
9 RRKMGRY

1.8

-5.88

-4.08
10 RRPQGRY

2.03

-6.08

-4.05
11 RRPMGRY

2.81

-6.75

-3.94
12 RPPIFRY

2.45

-6.14

-3.69
13 RRPMPRY

2.0

-5.67

-3.67
14 RRPIGRF

2.03

-5.48

-3.45
15 RRPMFRY

2.26

-5.6

-3.34
16 RRPMFRR

2.31

-5.52

-3.21
17 RRKIPRY

2.15

-5.3

-3.15
18 RRPIPRY

2.24

-5.32

-3.08
19 RRPIFRY

2.55

-5.6

-3.05
20 RRRIPRY

2.74

-5.67

-2.93
21 RRKMFRY

2.41

-5.25

-2.84
22 RRKMPRY

1.96

-4.63

-2.67
23 RPPMFRY

1.97

-4.41

-2.44
24 RRPMFRF

2.29

-4.45

-2.16
25 RRKIFRY

2.84

-4.82

-1.98
26 RRPQFRY

2.44

-4.22

-1.78
27 RRPIFRR

2.66

-4.15

-1.49
28 RRRIFRY

3.32

-4.77

-1.45
29 RRPIFRF

2.08

-3.44

-1.36
30 RRRMFRY

2.48

-3.76

-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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