Predicted ligand sequences (modelled structure)


ADAN-name: PIN3_1CKB-17.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 4.351 ΔGbinding -2.113
TOTAL
 2.238
Backbone Hb -2.162 Cis_bond 0.000
Sidechain Hb -2.125 Torsional clash 0.452
Van der Waals -5.018 Backbone clash 0.009
Electrostatics 0.275 Helix dipole 0.000
Solvation Polar 6.658 Water bridges -0.041
Solvation Hyd -6.969 Disulfide 0.000
VdW clashes 0.734 Electrost. Kon 0.202
Entropy sc 0.730 Part.cov.bonds 0.000
Entropy mc

5.151

 ΔGstability

36.239
       

Predicted ligand sequences for model [PIN3_1CKB-17.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-17.PDB  

(data)
# Predicted Sequences Value Calculate
1 RRWMKGMWF 0.0
2 RRWMRGMWF 0.06
3 RRWMHGMWF 0.08
4 RRWMKGMWI 0.43
5 RRWMIGMWF 0.47
6 RPWMKGMWF 0.47
7 RRWMRGMWI 0.49
8 RRWMHGMWI 0.51
9 RRWMKGMWY 0.52
10 RPWMRGMWF 0.54
11 RPWMHGMWF 0.55
12 RRWMRGMWY 0.58
13 RRWMKGKWF 0.59
14 RRWMHGMWY 0.6
15 YRWMKGMWF 0.61
16 RRWMKGMWL 0.62
17 RRWMKGMHF 0.65
18 RRWMFGMWF 0.65
19 RRWMRGKWF 0.65
20 RRWMHGKWF 0.67
21 YRWMRGMWF 0.67
22 YRWMHGMWF 0.69
23 RRWMRGMWL 0.69
24 RRWMHGMWL 0.7
25 RRWMRGMHF 0.71
26 RRWMHGMHF 0.73
27 RRWMIGMWI 0.9
28 RPWMKGMWI 0.9
29 RPWMIGMWF 0.94
30 RPWMRGMWI 0.97
31 RPWMHGMWI 0.98
32 RRWMIGMWY 0.99
33 RPWMKGMWY 0.99
34 RRWMKGKWI 1.02
35 YRWMKGMWI 1.04
36 RRWMIGKWF 1.05
37 RPWMRGMWY 1.06
38 RPWMKGKWF 1.06
39 RPWMHGMWY 1.07
40 RRWMFGMWI 1.07
41 RRWMKGMHI 1.08
42 YPWMKGMWF 1.08
43 RRWMRGKWI 1.08
44 YRWMIGMWF 1.08
45 RRWMIGMWL 1.09
46 RPWMKGMWL 1.09
47 YRWMRGMWI 1.1
48 RRWMHGKWI 1.1
49 RRWMKGKWY 1.1
50 RRWMIGMHF 1.11
51 RPWMRGKWF 1.12
52 RPWMKGMHF 1.12
53 RPWMFGMWF 1.12
54 YRWMHGMWI 1.12
55 YRWMKGMWY 1.13
56 RPWMHGKWF 1.14
57 RRWMRGMHI 1.14
58 YPWMRGMWF 1.15
59 RPWMRGMWL 1.16
60 YPWMHGMWF 1.16
61 RRWMFGMWY 1.16
62 RRWMHGMHI 1.16
63 RRWMKGMHY 1.17
64 RRWMRGKWY 1.17
65 RPWMHGMWL 1.18
66 RPWMRGMHF 1.18
67 YRWMRGMWY 1.19
68 RRWMHGKWY 1.19
69 YRWMKGKWF 1.2
70 RPWMHGMHF 1.2
71 YRWMHGMWY 1.21
72 RRWMKGKWL 1.21
73 YRWMKGMWL 1.23
74 RRWMRGMHY 1.23
75 RRWMFGKWF 1.23
76 RRWMKGKHF 1.23
77 RRWMHGMHY 1.25
78 YRWMFGMWF 1.25
79 YRWMKGMHF 1.26
80 YRWMRGKWF 1.26
81 RRWMKGMHL 1.27
82 RRWMFGMWL 1.27
83 RRWMRGKWL 1.27
84 YRWMHGKWF 1.28
85 RRWMHGKWL 1.29
86 RRWMFGMHF 1.29
87 YRWMRGMWL 1.3
88 RRWMRGKHF 1.3
89 YRWMHGMWL 1.31
90 RRWMHGKHF 1.32
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 RRWMKGMHF

5.89

-16.12

-10.23
2 RRWMRGMHF

5.89

-16.06

-10.17
3 RPWMRGMWF

5.2

-15.26

-10.06
4 RRWMHGMHF

4.99

-14.68

-9.69
5 RRWMRGKWF

5.37

-14.81

-9.44
6 RRWMKGKWF

5.69

-14.77

-9.08
7 RRWMFGMWF

5.37

-14.18

-8.81
8 RPWMKGMWI

5.04

-13.61

-8.57
9 RRWMHGMWY

4.94

-13.37

-8.43
10 RRWMHGKWF

4.61

-13.04

-8.43
11 YRWMRGMWF

4.12

-12.52

-8.4
12 RPWMIGMWF

5.1

-13.39

-8.29
13 RPWMRGMWI

4.7

-12.98

-8.28
14 RRWMRGMWF

5.96

-13.93

-7.97
15 RRWMRGMWY

6.49

-14.42

-7.93
16 RPWMKGMWF

5.9

-13.56

-7.66
17 RPWMHGMWF

5.09

-12.66

-7.57
18 RRWMKGMWI

4.97

-12.4

-7.43
19 RRWMKGMWF

5.77

-13.13

-7.36
20 RRWMRGMWL

5.53

-12.82

-7.29
21 YRWMHGMWF

3.42

-10.55

-7.13
22 YRWMKGMWF

5.2

-12.31

-7.11
23 RRWMRGMWI

6.18

-13.23

-7.05
24 RRWMKGMWL

5.57

-12.6

-7.03
25 RRWMHGMWL

4.11

-11.13

-7.02
26 RRWMIGMWF

5.44

-12.45

-7.01
27 RRWMIGMWI

5.52

-12.29

-6.77
28 RRWMKGMWY

6.46

-12.55

-6.09
29 RRWMHGMWI

4.55

-10.42

-5.87
30 RRWMHGMWF

5.56

-11.28

-5.72

 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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