Predicted ligand sequences (modelled structure)


ADAN-name: PIN3_1CKA-9.PDB (view again the scoring matrix)

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

position 1 2 3 4 5 6 7 8
poly-Ala
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 4.376 ΔGbinding -2.788
TOTAL
 1.588
Backbone Hb -0.637 Cis_bond 0.000
Sidechain Hb -0.638 Torsional clash 0.435
Van der Waals -3.465 Backbone clash 0.018
Electrostatics 0.073 Helix dipole 0.000
Solvation Polar 3.074 Water bridges 0.000
Solvation Hyd -5.041 Disulfide 0.000
VdW clashes 0.094 Electrost. Kon 0.076
Entropy sc 0.410 Part.cov.bonds 0.000
Entropy mc

2.831

 ΔGstability

35.283
       

Predicted ligand sequences for model [PIN3_1CKA-9.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_1CKA-9.PDB  

(data)
# Predicted Sequences Value Calculate
1 FHPIPPQF 0.0
2 FHPIPRQF 0.08
3 FHFIPPQF 0.08
4 FHWIPPQF 0.13
5 FHPIPPQY 0.14
6 FHPIPMQF 0.15
7 FHFIPRQF 0.16
8 FHWIPRQF 0.21
9 FHPIPRQY 0.22
10 FHFIPMQF 0.22
11 FHFIPPQY 0.22
12 FHWIPMQF 0.27
13 FPPIPPQF 0.27
14 FHWIPPQY 0.27
15 FHPIPMQY 0.29
16 FHFIPRQY 0.3
17 FHPIHPQF 0.33
18 FHPIPPIF 0.34
19 FHPIPPVF 0.34
20 FHWIPRQY 0.35
21 FPPIPRQF 0.35
22 FPFIPPQF 0.35
23 KHPIPPQF 0.37
24 FHFIPMQY 0.37
25 FPWIPPQF 0.4
26 FHPIHRQF 0.41
27 FPPIPPQY 0.41
28 FHFIHPQF 0.41
29 FHPIPRIF 0.42
30 FHFIPPIF 0.42
31 FHWIPMQY 0.42
32 FPPIPMQF 0.42
33 FHPIPRVF 0.42
34 FHFIPPVF 0.42
35 FPFIPRQF 0.43
36 KHFIPPQF 0.45
37 KHPIPRQF 0.45
38 FHWIHPQF 0.46
39 FHWIPPVF 0.47
40 FHPIHPQY 0.47
41 FHWIPPIF 0.47
42 FHPIYPQF 0.48
43 FHPIPPIY 0.48
44 FHPIHMQF 0.48
45 FPWIPRQF 0.48
46 FPFIPMQF 0.49
47 FHPIPPVY 0.49
48 FHFIHRQF 0.49
49 FHPIPMIF 0.49
50 FHPIPMVF 0.49
51 FPPIPRQY 0.49
52 FPFIPPQY 0.49
53 FHFIPRIF 0.5
54 FHFIPRVF 0.5
55 KHWIPPQF 0.5
56 KHPIPPQY 0.52
57 KHPIPMQF 0.52
58 KHFIPRQF 0.53
59 FHWIHRQF 0.54
60 FPWIPPQY 0.54
61 FPWIPMQF 0.54
62 FHWIPRVF 0.55
63 FHWIPRIF 0.55
64 FHFIHPQY 0.55
65 FHPIHRQY 0.56
66 FHFIPPIY 0.56
67 FHFIHMQF 0.56
68 FHFIYPQF 0.56
69 FHPIYRQF 0.56
70 FPPIPMQY 0.56
71 FHFIPPVY 0.56
72 FHPIPRIY 0.57
73 FHFIPMVF 0.57
74 FHFIPMIF 0.57
75 FPFIPRQY 0.57
76 FHPIPRVY 0.57
77 KHWIPRQF 0.58
78 KHFIPPQY 0.59
79 FHWIHPQY 0.6
80 FHWIHMQF 0.6
81 KHPIPRQY 0.6
82 FPPIHPQF 0.6
83 KHFIPMQF 0.6
84 FHWIPPVY 0.61
85 FPPIPPVF 0.61
86 FHWIYPQF 0.61
87 FHWIPMIF 0.61
88 FPPIPPIF 0.61
89 FHWIPPIY 0.61
90 FHPIYPQY 0.62
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 FHPIPPIF

2.97

-8.08

-5.11
2 FPFIPPQF

2.73

-7.56

-4.83
3 FHPIPPQY

2.92

-7.61

-4.69
4 FHFIPPIF

2.92

-7.56

-4.64
5 FHFIPPQF

3.01

-7.61

-4.6
6 FHWIPRQY

4.9

-9.07

-4.17
7 FHPIPPVF

4.18

-8.2

-4.02
8 FPPIPPQY

2.66

-6.6

-3.94
9 FHPIPRQY

6.06

-9.6

-3.54
10 FPPIPPQF

5.31

-8.84

-3.53
11 FHWIPPQY

3.69

-7.04

-3.35
12 FHPIPRIF

5.05

-8.27

-3.22
13 FHPIHPQF

5.56

-8.47

-2.91
14 FPPIPRQF

5.32

-8.17

-2.85
15 FHPIPMQY

5.46

-8.28

-2.82
16 FHPIPRQF

5.77

-8.38

-2.61
17 FHFIPMQY

5.59

-8.05

-2.46
18 FHPIPPQF

5.47

-7.9

-2.43
19 FHFIPPQY

5.8

-8.2

-2.4
20 FHFIPRQY

5.81

-7.99

-2.18
21 FHWIPRQF

5.72

-7.82

-2.1
22 FHFIPMQF

6.09

-8.12

-2.03
23 FHPIHRQF

5.76

-7.76

-2.0
24 FHFIHPQF

5.61

-7.4

-1.79
25 KHPIPPQF

5.84

-7.59

-1.75
26 FHWIPPQF

6.17

-7.83

-1.66
27 FHPIPMQF

5.96

-7.54

-1.58
28 FPWIPPQF

6.27

-7.74

-1.47
29 FHFIPRQF

5.78

-7.19

-1.41
30 FHWIPMQF

5.5

-6.87

-1.37

 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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