Predicted ligand sequences (modelled structure)


ADAN-name: PIN3_1YNZ-4.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 1.211 ΔGbinding 4.135
TOTAL
 5.346
Backbone Hb -0.638 Cis_bond 0.000
Sidechain Hb -0.638 Torsional clash 0.732
Van der Waals -4.215 Backbone clash 0.000
Electrostatics -0.071 Helix dipole 0.000
Solvation Polar 3.757 Water bridges -0.000
Solvation Hyd -6.664 Disulfide 0.000
VdW clashes 9.813 Electrost. Kon -0.059
Entropy sc 0.846 Part.cov.bonds 0.000
Entropy mc

1.271

 ΔGstability

8.795
       

Predicted ligand sequences for model [PIN3_1YNZ-4.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-4.PDB  

(data)
# Predicted Sequences Value Calculate
1 IRPFKGRPPH 0.0
2 IRPFKGRWPH 0.06
3 IRPFKGRPPR 0.12
4 IRPFKGRWPR 0.17
5 IKPFKGRPPH 0.22
6 IKPFKGRWPH 0.28
7 IRPFKGKPPH 0.29
8 IRPFKGREPH 0.31
9 KRPFKGRPPH 0.32
10 IRPFKGRPVH 0.33
11 IKPFKGRPPR 0.34
12 IRPFRGRPPH 0.34
13 IRPFKGKWPH 0.35
14 IRLFKGRPPH 0.35
15 IRRFKGRPPH 0.35
16 KRPFKGRWPH 0.37
17 IRPFKGRWVH 0.39
18 IKPFKGRWPR 0.4
19 IRPFRGRWPH 0.4
20 IRRFKGRWPH 0.4
21 IRLFKGRWPH 0.41
22 IRPFKGKPPR 0.41
23 KRPFKGRPPR 0.43
24 IRPFKGREPR 0.43
25 IRPFKGRPVR 0.45
26 IRPFKGKWPR 0.46
27 IRPFRGRPPR 0.46
28 IRPKKGRPPH 0.46
29 IRRFKGRPPR 0.46
30 IRLFKGRPPR 0.47
31 IRPFKGRPIH 0.47
32 KRPFKGRWPR 0.49
33 IKPFKGKPPH 0.51
34 IRPFKGRWVR 0.51
35 IRPKKGRWPH 0.52
36 IRPFRGRWPR 0.52
37 IRRFKGRWPR 0.52
38 IRPFKGRWIH 0.53
39 IKPFKGREPH 0.53
40 IRLFKGRWPR 0.53
41 KKPFKGRPPH 0.54
42 IKPFKGRPVH 0.56
43 IKPFKGKWPH 0.57
44 IKPFRGRPPH 0.57
45 IKRFKGRPPH 0.57
46 IKLFKGRPPH 0.58
47 IRPKKGRPPR 0.58
48 IRPFKGRPIR 0.59
49 IRPFKGKEPH 0.6
50 KKPFKGRWPH 0.6
51 IKPFKGRWVH 0.61
52 KRPFKGKPPH 0.61
53 IKPFRGRWPH 0.62
54 IRPFKGKPVH 0.62
55 IRPKKGRWPR 0.63
56 IKPFKGKPPR 0.63
57 KRPFKGREPH 0.63
58 IKRFKGRWPH 0.63
59 IRPFKGREVH 0.64
60 IRRFKGKPPH 0.64
61 IKLFKGRWPH 0.64
62 IRPFRGKPPH 0.64
63 IRPFKGRWIR 0.65
64 IKPFKGREPR 0.65
65 IRLFKGKPPH 0.65
66 KRPFKGRPVH 0.65
67 IRRFKGREPH 0.66
68 KRPFRGRPPH 0.66
69 KRRFKGRPPH 0.66
70 KRPFKGKWPH 0.66
71 KKPFKGRPPR 0.66
72 IRPFRGREPH 0.66
73 IKPFKGRPVR 0.67
74 KRLFKGRPPH 0.67
75 IRLFKGREPH 0.67
76 IRRFKGRPVH 0.68
77 IKPFRGRPPR 0.68
78 IRPFRGRPVH 0.68
79 IRPFKGKWVH 0.68
80 IKPKKGRPPH 0.68
81 IKPFKGKWPR 0.69
82 IKPFKGRPIH 0.69
83 IKRFKGRPPR 0.69
84 IKLFKGRPPR 0.69
85 IRPFRGKWPH 0.69
86 IRLFKGRPVH 0.69
87 IRRFRGRPPH 0.69
88 IRLFKGKWPH 0.7
89 IRLFRGRPPH 0.7
90 IRRFKGKWPH 0.7
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 IRRFKGRPPH

2.4

-10.53

-8.13
2 IRPKKGRPPH

2.48

-9.11

-6.63
3 IRRFKGRPPR

2.52

-8.9

-6.38
4 IRLFKGRWPH

2.39

-8.45

-6.06
5 IRRFKGRWPH

2.03

-7.84

-5.81
6 IRPFKGKWPR

2.74

-8.29

-5.55
7 IRPFKGRWPH

2.6

-8.01

-5.41
8 IKPFKGRWPH

2.36

-7.69

-5.33
9 IKPFKGRPPH

2.39

-7.7

-5.31
10 IKPFKGRPPR

2.54

-7.72

-5.18
11 IRPFRGRPPH

2.78

-7.92

-5.14
12 IRPFKGRPPR

2.55

-7.64

-5.09
13 KRPFKGRWPH

2.32

-7.34

-5.02
14 IRPFKGREPH

2.07

-7.07

-5.0
15 IRLFKGRPPR

2.35

-7.32

-4.97
16 IRPFRGRWPH

2.24

-7.17

-4.93
17 IRPFKGKPPH

2.53

-7.44

-4.91
18 IRPFKGKPPR

2.37

-7.25

-4.88
19 IRPFKGRPVR

2.44

-7.02

-4.58
20 IKPFKGRWPR

3.41

-7.99

-4.58
21 IRPFKGKWPH

2.49

-7.01

-4.52
22 IRLFKGRPPH

2.34

-6.84

-4.5
23 IRPFKGRPVH

2.65

-7.14

-4.49
24 KRPFKGRPPR

2.18

-6.58

-4.4
25 IRPFRGRPPR

2.79

-7.1

-4.31
26 IRPFKGRWPR

2.3

-6.6

-4.3
27 IRPFKGRWVH

2.32

-6.56

-4.24
28 IRPFKGRPPH

2.48

-6.69

-4.21
29 KRPFKGRPPH

2.11

-6.3

-4.19
30 IRPFKGREPR

2.45

-6.07

-3.62

 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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