Predicted ligand sequences (modelled structure)


ADAN-name: PIN3_1CKA-11.PDB (view again the scoring matrix)

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

position 1 2 3 4 5 6 7
poly-Ala
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 1.347 ΔGbinding -1.961
TOTAL
 -0.614
Backbone Hb -1.275 Cis_bond 0.000
Sidechain Hb -1.275 Torsional clash 0.928
Van der Waals -3.693 Backbone clash 0.002
Electrostatics 0.202 Helix dipole 0.000
Solvation Polar 3.892 Water bridges -0.059
Solvation Hyd -4.917 Disulfide 0.000
VdW clashes 0.015 Electrost. Kon 0.226
Entropy sc 0.843 Part.cov.bonds 0.000
Entropy mc

3.151

 ΔGstability

38.745
       

Predicted ligand sequences for model [PIN3_1CKA-11.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-11.PDB  

(data)
# Predicted Sequences Value Calculate
1 MRPIHPP 0.0
2 MRWIHPP 0.02
3 MREIHPP 0.17
4 MRPIHSP 0.27
5 MRWIHSP 0.29
6 MRFIHPP 0.31
7 MRPIHHP 0.31
8 MRPIHRP 0.32
9 MRWIHHP 0.32
10 MRWIHRP 0.34
11 MRPIHPQ 0.36
12 MRWIHPQ 0.38
13 MREIHSP 0.45
14 MRPQHPP 0.48
15 MPPIHPP 0.48
16 MREIHHP 0.48
17 MREIHRP 0.49
18 MRWQHPP 0.49
19 MPWIHPP 0.5
20 MREIHPQ 0.53
21 MRFIHSP 0.58
22 MRFIHHP 0.61
23 MRFIHRP 0.63
24 MRPIHSQ 0.63
25 MREQHPP 0.65
26 MRWIHSQ 0.65
27 MPEIHPP 0.66
28 MRFIHPQ 0.67
29 MRPIHHQ 0.67
30 MRPIHRQ 0.68
31 MRWIHHQ 0.68
32 MRWIHRQ 0.7
33 MRPQHSP 0.75
34 MPPIHSP 0.75
35 MRWQHSP 0.76
36 MPWIHSP 0.77
37 MRPQHHP 0.78
38 MRFQHPP 0.78
39 MPPIHHP 0.79
40 MPFIHPP 0.79
41 MREIHSQ 0.8
42 MPWIHHP 0.8
43 MRPQHRP 0.8
44 MPPIHRP 0.8
45 MRWQHHP 0.8
46 MRWQHRP 0.81
47 MPWIHRP 0.82
48 MRPQHPQ 0.83
49 MPPIHPQ 0.84
50 MREIHHQ 0.84
51 MREIHRQ 0.85
52 MRWQHPQ 0.85
53 MPWIHPQ 0.86
54 MREQHSP 0.92
55 MPEIHSP 0.93
56 MRFIHSQ 0.94
57 MREQHHP 0.96
58 MPEIHHP 0.96
59 MPPQHPP 0.96
60 MRFIHHQ 0.97
61 MREQHRP 0.97
62 MPWQHPP 0.97
63 MPEIHRP 0.98
64 MRFIHRQ 0.99
65 MREQHPQ 1.01
66 MPEIHPQ 1.01
67 MRFQHSP 1.05
68 MPFIHSP 1.06
69 MRFQHHP 1.09
70 MRFQHRP 1.1
71 MRPQHSQ 1.1
72 MPFIHHP 1.1
73 MPPIHSQ 1.11
74 MPFIHRP 1.11
75 MRWQHSQ 1.12
76 MPWIHSQ 1.13
77 MPEQHPP 1.13
78 MRPQHHQ 1.14
79 MRFQHPQ 1.14
80 MPPIHHQ 1.15
81 MPFIHPQ 1.15
82 MPWIHHQ 1.16
83 MRPQHRQ 1.16
84 MPPIHRQ 1.16
85 MRWQHHQ 1.16
86 MRWQHRQ 1.17
87 MPWIHRQ 1.18
88 MPPQHSP 1.23
89 MPWQHSP 1.24
90 MPFQHPP 1.26
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 MPWIHPP

2.11

-7.63

-5.52
2 MPEIHPP

2.28

-7.69

-5.41
3 MRPIHRP

2.76

-7.88

-5.12
4 MPPIHPP

2.27

-7.34

-5.07
5 MRWIHRP

1.78

-6.0

-4.22
6 MRWIHHP

2.73

-6.63

-3.9
7 MRFIHPP

1.83

-5.68

-3.85
8 MREIHPP

2.68

-6.46

-3.78
9 MRFIHSP

1.71

-5.45

-3.74
10 MRPIHHP

2.55

-6.29

-3.74
11 MRPIHSP

2.54

-6.26

-3.72
12 MRWIHPP

1.74

-5.36

-3.62
13 MRPIHPQ

1.95

-5.56

-3.61
14 MREIHSP

1.88

-5.45

-3.57
15 MREIHHP

2.91

-6.45

-3.54
16 MREIHRP

2.57

-6.06

-3.49
17 MRPIHHQ

2.84

-6.3

-3.46
18 MRPIHSQ

2.81

-6.25

-3.44
19 MRFIHPQ

2.71

-6.12

-3.41
20 MRPIHRQ

3.1

-6.25

-3.15
21 MRPIHPP

2.49

-5.59

-3.1
22 MRWIHSQ

2.66

-5.69

-3.03
23 MRWIHSP

2.09

-5.06

-2.97
24 MRFIHRP

1.84

-4.65

-2.81
25 MRFIHHP

2.04

-4.73

-2.69
26 MRWIHPQ

2.9

-5.25

-2.35
27 MREIHPQ

2.55

-4.81

-2.26
28 MRPQHPP

6.26

-5.71

0.55
29 MRWQHPP

6.11

-5.05

1.06
30 MREQHPP

6.12

-4.79

1.33

 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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