Predicted ligand sequences (modelled structure)


ADAN-name: PIN3_1YNZ-14.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
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 3.770 ΔGbinding -0.423
TOTAL
 3.347
Backbone Hb -0.637 Cis_bond 0.000
Sidechain Hb -0.638 Torsional clash 0.116
Van der Waals -3.285 Backbone clash 0.084
Electrostatics 0.112 Helix dipole 0.000
Solvation Polar 3.586 Water bridges 0.027
Solvation Hyd -4.744 Disulfide 0.000
VdW clashes 0.155 Electrost. Kon 0.103
Entropy sc 0.416 Part.cov.bonds 0.000
Entropy mc

4.365

 ΔGstability

8.059
       

Predicted ligand sequences for model [PIN3_1YNZ-14.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_1YNZ-14.PDB  

(data)
# Predicted Sequences Value Calculate
1 FFFMTKKRR 0.0
2 FFPMTKKRR 0.01
3 FFKMTKKRR 0.03
4 FFFMTKWRR 0.04
5 FFPMTKWRR 0.05
6 FPFMTKKRR 0.06
7 FFKMTKWRR 0.07
8 FPPMTKKRR 0.07
9 FPKMTKKRR 0.08
10 FPFMTKWRR 0.1
11 FFFITKKRR 0.1
12 RFFMTKKRR 0.1
13 FFPITKKRR 0.11
14 RFPMTKKRR 0.11
15 FPPMTKWRR 0.11
16 FPKMTKWRR 0.12
17 RFKMTKKRR 0.12
18 FFKITKKRR 0.13
19 RFFMTKWRR 0.14
20 FFFITKWRR 0.14
21 FFPITKWRR 0.15
22 RFPMTKWRR 0.15
23 RPFMTKKRR 0.15
24 RPPMTKKRR 0.16
25 RFKMTKWRR 0.16
26 FFFMTKMRR 0.16
27 FPFITKKRR 0.16
28 FFPMTKMRR 0.17
29 FPPITKKRR 0.17
30 FFKITKWRR 0.17
31 FFKMTKMRR 0.18
32 RPKMTKKRR 0.18
33 FPKITKKRR 0.18
34 RPFMTKWRR 0.19
35 FFFMSKKRR 0.2
36 FPFITKWRR 0.2
37 RFFITKKRR 0.2
38 RPPMTKWRR 0.2
39 FPPITKWRR 0.21
40 RFPITKKRR 0.21
41 FPFMTKMRR 0.21
42 FFPMSKKRR 0.21
43 RFKITKKRR 0.22
44 FPPMTKMRR 0.22
45 RPKMTKWRR 0.22
46 FPKITKWRR 0.22
47 FFKMSKKRR 0.23
48 RFFITKWRR 0.24
49 FPKMTKMRR 0.24
50 FFFMSKWRR 0.24
51 RFPITKWRR 0.25
52 FFPMSKWRR 0.25
53 RPFITKKRR 0.25
54 RFFMTKMRR 0.25
55 RFKITKWRR 0.26
56 FPFMSKKRR 0.26
57 RFPMTKMRR 0.26
58 FFFITKMRR 0.26
59 RPPITKKRR 0.26
60 FPPMSKKRR 0.27
61 FFPITKMRR 0.27
62 FFKMSKWRR 0.27
63 RFKMTKMRR 0.28
64 RPKITKKRR 0.28
65 RPFITKWRR 0.29
66 FPKMSKKRR 0.29
67 FFKITKMRR 0.29
68 FFFISKKRR 0.3
69 FPFMSKWRR 0.3
70 RFFMSKKRR 0.3
71 RPPITKWRR 0.3
72 RFPMSKKRR 0.31
73 RPFMTKMRR 0.31
74 KFFMTKKRR 0.31
75 FPPMSKWRR 0.31
76 FPFITKMRR 0.32
77 RPPMTKMRR 0.32
78 KFPMTKKRR 0.32
79 RFKMSKKRR 0.32
80 RPKITKWRR 0.32
81 FFPISKKRR 0.32
82 FFKISKKRR 0.33
83 RPKMTKMRR 0.33
84 FPPITKMRR 0.33
85 FPKMSKWRR 0.33
86 RFFMSKWRR 0.34
87 KFKMTKKRR 0.34
88 FFFISKWRR 0.34
89 FPKITKMRR 0.34
90 RFFITKMRR 0.35
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 RPPMTKKRR

2.35

-8.35

-6.0
2 FPKMTKKRR

2.27

-7.75

-5.48
3 FPKMTKWRR

2.22

-7.45

-5.23
4 FPFMTKKRR

2.25

-7.4

-5.15
5 FPFITKKRR

2.31

-6.98

-4.67
6 FPPMTKKRR

2.37

-7.02

-4.65
7 FFPITKKRR

2.46

-6.96

-4.5
8 FPPITKKRR

2.6

-7.07

-4.47
9 RPFMTKKRR

2.29

-6.73

-4.44
10 FFKITKKRR

2.28

-6.47

-4.19
11 FPFMTKWRR

2.49

-6.66

-4.17
12 RFPMTKWRR

2.61

-6.67

-4.06
13 RFFMTKWRR

2.21

-6.27

-4.06
14 RFPMTKKRR

2.47

-6.05

-3.58
15 FFFITKKRR

2.28

-5.79

-3.51
16 FFFMTKMRR

2.6

-6.08

-3.48
17 FPPMTKWRR

3.2

-6.53

-3.33
18 FFPMTKKRR

2.86

-6.15

-3.29
19 FFFMTKKRR

2.48

-5.72

-3.24
20 FFKITKWRR

2.76

-5.97

-3.21
21 FFPMTKMRR

2.64

-5.75

-3.11
22 FFKMTKWRR

3.25

-6.33

-3.08
23 FFFITKWRR

2.61

-5.56

-2.95
24 FFPMTKWRR

2.59

-5.5

-2.91
25 RFKMTKWRR

2.81

-5.64

-2.83
26 RFFMTKKRR

2.47

-5.28

-2.81
27 FFKMTKKRR

2.28

-5.06

-2.78
28 FFPITKWRR

3.06

-5.59

-2.53
29 RFKMTKKRR

3.13

-5.49

-2.36
30 FFFMTKWRR

2.82

-4.89

-2.07

 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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