Predicted ligand sequences (modelled structure)


ADAN-name: PIN3_1CKA-20.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 10.340 ΔGbinding -3.136
TOTAL
 7.204
Backbone Hb -1.275 Cis_bond 0.000
Sidechain Hb -1.275 Torsional clash 0.147
Van der Waals -4.736 Backbone clash 0.078
Electrostatics 0.236 Helix dipole 0.000
Solvation Polar 4.661 Water bridges -0.016
Solvation Hyd -7.026 Disulfide 0.000
VdW clashes 1.217 Electrost. Kon 0.218
Entropy sc 0.752 Part.cov.bonds 0.000
Entropy mc

3.961

 ΔGstability

39.842
       

Predicted ligand sequences for model [PIN3_1CKA-20.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-20.PDB  

(data)
# Predicted Sequences Value Calculate
1 FRFRSGRWM 0.0
2 FRYRSGRWM 0.02
3 FRHRSGRWM 0.07
4 FRPRSGRWM 0.07
5 FRFVSGRWM 0.1
6 FRWRSGRWM 0.12
7 FRYVSGRWM 0.13
8 FRHVSGRWM 0.17
9 FRPVSGRWM 0.18
10 FRFTSGRWM 0.21
11 FRWVSGRWM 0.22
12 FRYTSGRWM 0.24
13 FRHTSGRWM 0.28
14 FRPTSGRWM 0.29
15 FRWTSGRWM 0.33
16 FRFKSGRWM 0.41
17 FRYKSGRWM 0.43
18 FRFRSGMWM 0.47
19 FRHKSGRWM 0.48
20 FRPKSGRWM 0.48
21 FRYRSGMWM 0.5
22 FRWKSGRWM 0.53
23 FRHRSGMWM 0.54
24 FRPRSGMWM 0.55
25 LRFRSGRWM 0.58
26 FRFVSGMWM 0.58
27 YRFRSGRWM 0.58
28 FRFRSGHWM 0.59
29 FRWRSGMWM 0.59
30 FRYVSGMWM 0.6
31 LRYRSGRWM 0.6
32 YRYRSGRWM 0.61
33 FRYRSGHWM 0.62
34 FRHVSGMWM 0.64
35 FRPVSGMWM 0.65
36 YRHRSGRWM 0.65
37 LRHRSGRWM 0.65
38 LRPRSGRWM 0.65
39 FRHRSGHWM 0.66
40 YRPRSGRWM 0.66
41 FRPRSGHWM 0.67
42 LRFVSGRWM 0.69
43 FRFTSGMWM 0.69
44 YRFVSGRWM 0.69
45 FRWVSGMWM 0.69
46 LRWRSGRWM 0.7
47 FRFVSGHWM 0.7
48 YRWRSGRWM 0.7
49 FRYTSGMWM 0.71
50 YRYVSGRWM 0.71
51 FRWRSGHWM 0.71
52 LRYVSGRWM 0.71
53 FRYVSGHWM 0.72
54 YRHVSGRWM 0.75
55 LRHVSGRWM 0.75
56 FRHTSGMWM 0.75
57 LRPVSGRWM 0.76
58 FRPTSGMWM 0.76
59 YRPVSGRWM 0.76
60 FRHVSGHWM 0.76
61 FRPVSGHWM 0.77
62 YRFTSGRWM 0.8
63 YRWVSGRWM 0.8
64 LRFTSGRWM 0.8
65 LRWVSGRWM 0.8
66 FRWTSGMWM 0.8
67 FRWVSGHWM 0.81
68 FRFTSGHWM 0.81
69 LRYTSGRWM 0.82
70 YRYTSGRWM 0.82
71 FRYTSGHWM 0.83
72 YRHTSGRWM 0.86
73 LRHTSGRWM 0.86
74 YRPTSGRWM 0.87
75 FRHTSGHWM 0.87
76 LRPTSGRWM 0.87
77 FRPTSGHWM 0.88
78 FRFKSGMWM 0.88
79 FRYKSGMWM 0.91
80 YRWTSGRWM 0.91
81 LRWTSGRWM 0.91
82 FRWTSGHWM 0.93
83 FRHKSGMWM 0.95
84 FRPKSGMWM 0.96
85 LRFKSGRWM 0.99
86 YRFKSGRWM 0.99
87 FRWKSGMWM 1.0
88 FRFKSGHWM 1.0
89 LRYKSGRWM 1.02
90 YRYKSGRWM 1.02
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 FRHKSGRWM

5.66

-9.18

-3.52
2 FRYKSGRWM

5.55

-8.98

-3.43
3 FRFRSGHWM

5.22

-8.63

-3.41
4 FRPKSGRWM

6.3

-9.56

-3.26
5 FRHRSGRWM

5.42

-8.46

-3.04
6 FRYRSGRWM

5.51

-8.55

-3.04
7 FRHTSGRWM

4.81

-7.6

-2.79
8 FRWKSGRWM

5.49

-8.28

-2.79
9 FRPVSGRWM

5.84

-8.55

-2.71
10 FRFKSGRWM

5.52

-8.0

-2.48
11 FRFRSGMWM

5.47

-7.61

-2.14
12 YRFRSGRWM

5.36

-7.43

-2.07
13 FRWVSGRWM

6.21

-8.14

-1.93
14 FRFVSGRWM

5.86

-7.68

-1.82
15 FRPTSGRWM

5.72

-7.5

-1.78
16 FRFTSGRWM

6.08

-7.82

-1.74
17 FRYTSGRWM

6.23

-7.88

-1.65
18 FRHVSGRWM

6.2

-7.78

-1.58
19 FRYVSGMWM

5.8

-7.22

-1.42
20 FRYVSGRWM

5.94

-7.17

-1.23
21 FRPRSGRWM

8.38

-9.47

-1.09
22 FRFRSGRWM

8.33

-9.37

-1.04
23 FRFVSGMWM

5.97

-6.81

-0.84
24 FRWTSGRWM

5.75

-6.49

-0.74
25 FRHRSGMWM

8.89

-9.58

-0.69
26 LRFRSGRWM

8.2

-8.8

-0.6
27 FRWRSGMWM

8.27

-8.61

-0.34
28 FRWRSGRWM

8.7

-9.02

-0.32
29 FRPRSGMWM

8.28

-8.47

-0.19
30 FRYRSGMWM

9.03

-8.66

0.37

 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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