Predicted ligand sequences (modelled structure)


ADAN-name: PIN3_1CKA-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 16.100 ΔGbinding -2.164
TOTAL
 13.936
Backbone Hb -1.275 Cis_bond 0.000
Sidechain Hb -1.275 Torsional clash 0.402
Van der Waals -4.445 Backbone clash 0.014
Electrostatics 0.263 Helix dipole 0.000
Solvation Polar 4.319 Water bridges -0.037
Solvation Hyd -6.663 Disulfide 0.000
VdW clashes 1.124 Electrost. Kon 0.234
Entropy sc 0.779 Part.cov.bonds 0.000
Entropy mc

4.410

 ΔGstability

41.668
       

Predicted ligand sequences for model [PIN3_1CKA-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_1CKA-17.PDB  

(data)
# Predicted Sequences Value Calculate
1 FRWIMGRSL 0.0
2 FRFIMGRSL 0.07
3 FRWIPGRSL 0.1
4 FRFIPGRSL 0.16
5 FRKIMGRSL 0.17
6 FRWIIGRSL 0.21
7 FPWIMGRSL 0.25
8 FRKIPGRSL 0.27
9 FRFIIGRSL 0.28
10 FPFIMGRSL 0.31
11 FRWVMGRSL 0.32
12 FPWIPGRSL 0.34
13 FRWIMGRSI 0.34
14 FRWIMGRSF 0.34
15 FRKIIGRSL 0.38
16 FRFVMGRSL 0.39
17 FRFIMGRSI 0.41
18 FRFIMGRSF 0.41
19 FPFIPGRSL 0.41
20 FPKIMGRSL 0.42
21 FRWVPGRSL 0.42
22 FRWIPGRSI 0.43
23 FRWIPGRSF 0.44
24 FRWIMGRHL 0.45
25 FPWIIGRSL 0.46
26 FRWIMGMSL 0.49
27 FRKVMGRSL 0.49
28 FRFVPGRSL 0.49
29 FRFIPGRSI 0.5
30 FRKIMGRSI 0.51
31 FRKIMGRSF 0.51
32 FPKIPGRSL 0.51
33 FRFIMGRHL 0.51
34 FRFIPGRSF 0.51
35 FRWVIGRSL 0.53
36 FPFIIGRSL 0.53
37 FRWIPGRHL 0.54
38 FRWIIGRSF 0.55
39 FRWIIGRSI 0.55
40 FRFIMGMSL 0.56
41 FPWVMGRSL 0.57
42 FPWIMGRSI 0.58
43 FRWIPGMSL 0.59
44 FRKVPGRSL 0.59
45 FPWIMGRSF 0.59
46 FRKIPGRSI 0.6
47 FRFVIGRSL 0.6
48 FRKIPGRSF 0.61
49 FRFIPGRHL 0.61
50 FRFIIGRSF 0.62
51 FRFIIGRSI 0.62
52 FRKIMGRHL 0.62
53 FPKIIGRSL 0.63
54 FPFVMGRSL 0.64
55 FPFIMGRSI 0.65
56 FRFIPGMSL 0.66
57 FPWVPGRSL 0.66
58 FPFIMGRSF 0.66
59 FRKIMGMSL 0.66
60 FRWIIGRHL 0.66
61 FRWVMGRSI 0.66
62 FRWVMGRSF 0.67
63 FPWIPGRSI 0.68
64 FPWIPGRSF 0.68
65 FPWIMGRHL 0.69
66 FRWIIGMSL 0.7
67 FRKVIGRSL 0.7
68 FRKIPGRHL 0.71
69 FRKIIGRSF 0.72
70 FRKIIGRSI 0.72
71 FRFVMGRSF 0.73
72 FRFVMGRSI 0.73
73 FRFIIGRHL 0.73
74 FPFVPGRSL 0.73
75 FPWIMGMSL 0.74
76 FPKVMGRSL 0.74
77 FPKIMGRSI 0.75
78 FPFIPGRSF 0.75
79 FPFIPGRSI 0.75
80 FRKIPGMSL 0.76
81 FPKIMGRSF 0.76
82 FPFIMGRHL 0.76
83 FRWVPGRSI 0.76
84 FRWVPGRSF 0.76
85 FRFIIGMSL 0.77
86 FRWVMGRHL 0.77
87 FPWVIGRSL 0.78
88 FRWIMGRHI 0.78
89 FPWIPGRHL 0.79
90 FPWIIGRSI 0.79
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 FPWIPGRSL

8.35

-9.96

-1.61
2 FPWIIGRSL

8.43

-9.61

-1.18
3 FPFIMGRSL

8.95

-9.98

-1.03
4 FPFIPGRSL

8.31

-9.25

-0.94
5 FRKIMGRSL

9.13

-9.8

-0.67
6 FRKIPGRSL

8.25

-8.83

-0.58
7 FRWIPGRSF

8.57

-9.15

-0.58
8 FPKIMGRSL

9.14

-9.58

-0.44
9 FRWIMGRHL

9.43

-9.79

-0.36
10 FRFIPGRSI

8.32

-8.47

-0.15
11 FPWIMGRSL

10.06

-10.19

-0.13
12 FRWVPGRSL

8.56

-8.62

-0.06
13 FRFIPGRSL

8.32

-8.23

0.09
14 FRWIMGMSL

9.4

-9.14

0.26
15 FRWIPGRSL

8.58

-8.31

0.27
16 FRWIMGRSI

9.26

-8.98

0.28
17 FRFVPGRSL

8.54

-8.23

0.31
18 FRWIPGRSI

8.8

-8.4

0.4
19 FRKIMGRSI

9.15

-8.73

0.42
20 FRFVMGRSL

9.53

-9.11

0.42
21 FRFIMGRSF

9.27

-8.84

0.43
22 FRFIIGRSL

8.9

-8.44

0.46
23 FRWVMGRSL

9.08

-8.19

0.89
24 FRWIIGRSL

8.35

-7.44

0.91
25 FRWIMGRSF

9.48

-8.53

0.95
26 FRFIMGRSI

10.33

-9.3

1.03
27 FRWIMGRSL

9.34

-8.07

1.27
28 FRKVMGRSL

9.29

-7.69

1.6
29 FRKIIGRSL

8.58

-6.91

1.67
30 FRFIMGRSL

9.51

-7.25

2.26

 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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