Predicted ligand sequences (modelled structure)


ADAN-name: PIN3_1CKB-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 2.927 ΔGbinding -2.999
TOTAL
 -0.072
Backbone Hb -0.637 Cis_bond 0.000
Sidechain Hb -0.638 Torsional clash 0.528
Van der Waals -3.771 Backbone clash 0.015
Electrostatics 0.091 Helix dipole 0.000
Solvation Polar 3.602 Water bridges 0.000
Solvation Hyd -5.227 Disulfide 0.000
VdW clashes 0.076 Electrost. Kon 0.065
Entropy sc 0.472 Part.cov.bonds 0.000
Entropy mc

2.441

 ΔGstability

33.538
       

Predicted ligand sequences for model [PIN3_1CKB-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_1CKB-9.PDB  

(data)
# Predicted Sequences Value Calculate
1 RPFRPPFW 0.0
2 RPYRPPFW 0.02
3 RPFIPPFW 0.14
4 RPFRPPFY 0.17
5 RPYIPPFW 0.17
6 RPYRPPFY 0.19
7 RPFRPMFW 0.27
8 RPYRPMFW 0.29
9 RPWRPPFW 0.3
10 RPFRPLFW 0.31
11 RPFIPPFY 0.31
12 RPFRPPYW 0.31
13 RPYRPLFW 0.33
14 RPYRPPYW 0.33
15 RPYIPPFY 0.34
16 RRFRPPFW 0.35
17 RPFRPPMW 0.36
18 RRYRPPFW 0.38
19 RPYRPPMW 0.39
20 RPFIPMFW 0.41
21 RPYIPMFW 0.43
22 RPFRPMFY 0.44
23 RPWIPPFW 0.44
24 RPFIPLFW 0.45
25 RPFIPPYW 0.45
26 RPYRPMFY 0.46
27 RPYIPLFW 0.47
28 RPWRPPFY 0.47
29 RMFRPPFW 0.48
30 RPFRPLFY 0.48
31 RPYIPPYW 0.48
32 RPFRPPYY 0.48
33 RPYRPLFY 0.5
34 RRFIPPFW 0.5
35 RPYRPPYY 0.5
36 RPFIPPMW 0.5
37 RMYRPPFW 0.51
38 RRYIPPFW 0.52
39 RPYIPPMW 0.53
40 RPFRPPMY 0.53
41 RRFRPPFY 0.53
42 RRYRPPFY 0.55
43 RPYRPPMY 0.56
44 RPWRPMFW 0.57
45 RPFIPMFY 0.58
46 RPFRPMYW 0.58
47 RPYRPMYW 0.6
48 RPYIPMFY 0.6
49 RPWRPLFW 0.61
50 RPWRPPYW 0.61
51 RPWIPPFY 0.61
52 RPFIPLFY 0.62
53 RRFRPMFW 0.62
54 RPFRPLYW 0.62
55 RPFIPPYY 0.62
56 RMFIPPFW 0.63
57 RPFRPMMW 0.63
58 RPYRPLYW 0.64
59 RPYIPLFY 0.64
60 RMYIPPFW 0.65
61 RPYRPMMW 0.65
62 RPYIPPYY 0.65
63 RRYRPMFW 0.65
64 RMFRPPFY 0.66
65 RPWRPPMW 0.66
66 RRFRPLFW 0.66
67 RRWRPPFW 0.66
68 RRFRPPYW 0.67
69 RRFIPPFY 0.67
70 RPFIPPMY 0.67
71 RPFRPLMW 0.67
72 RMYRPPFY 0.68
73 RRYIPPFY 0.69
74 RRYRPPYW 0.69
75 RPYRPLMW 0.69
76 RRYRPLFW 0.69
77 RPYIPPMY 0.7
78 RPWIPMFW 0.71
79 RRFRPPMW 0.72
80 RPFIPMYW 0.72
81 RPWRPMFY 0.74
82 RPYIPMYW 0.74
83 RRYRPPMW 0.74
84 RPFRPMYY 0.75
85 RPWIPLFW 0.75
86 RMFRPMFW 0.75
87 RPWIPPYW 0.75
88 RRFIPMFW 0.76
89 RPFIPLYW 0.76
90 RPYRPMYY 0.77
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 RPYIPPFW

3.81

-12.42

-8.61
2 RRYRPPFW

3.58

-12.19

-8.61
3 RPFRPPFY

3.57

-12.1

-8.53
4 RPFRPLFY

3.38

-11.57

-8.19
5 RPFIPPFY

3.71

-11.8

-8.09
6 RPYIPPFY

3.69

-11.73

-8.04
7 RMFRPPFW

3.55

-11.59

-8.04
8 RPFIPMFW

3.75

-11.77

-8.02
9 RPYRPPFY

3.34

-11.31

-7.97
10 RPYRPMFY

3.46

-11.28

-7.82
11 RPFIPPFW

3.48

-11.27

-7.79
12 RPYRPPMW

3.57

-11.3

-7.73
13 RPFIPPYW

3.72

-11.39

-7.67
14 RPFRPPFW

3.58

-11.25

-7.67
15 RPFRPPMW

3.43

-10.91

-7.48
16 RPWRPPFY

3.79

-11.27

-7.48
17 RPYRPLFW

3.53

-10.91

-7.38
18 RPWIPPFW

4.27

-11.49

-7.22
19 RPYIPLFW

3.54

-10.76

-7.22
20 RPYRPMFW

3.4

-10.62

-7.22
21 RPFRPPYW

3.53

-10.64

-7.11
22 RPYRPPFW

3.58

-10.68

-7.1
23 RPFRPMFW

3.5

-10.52

-7.02
24 RPFIPLFW

3.5

-10.46

-6.96
25 RPFRPMFY

3.39

-10.2

-6.81
26 RPYRPPYW

4.1

-10.86

-6.76
27 RPWRPPFW

4.06

-10.72

-6.66
28 RPYIPMFW

5.5

-11.58

-6.08
29 RRFRPPFW

4.17

-9.85

-5.68
30 RPFRPLFW

6.03

-10.56

-4.53

 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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