Predicted ligand sequences (modelled structure)


ADAN-name: PIN3_1YNZ-5.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 10
poly-Ala A
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 1.416 ΔGbinding 3.055
TOTAL
 4.471
Backbone Hb -1.275 Cis_bond 0.000
Sidechain Hb -1.275 Torsional clash 1.532
Van der Waals -5.695 Backbone clash 0.074
Electrostatics -0.051 Helix dipole 0.000
Solvation Polar 5.657 Water bridges 0.035
Solvation Hyd -8.258 Disulfide 0.000
VdW clashes 8.136 Electrost. Kon -0.050
Entropy sc 1.160 Part.cov.bonds 0.000
Entropy mc

3.139

 ΔGstability

12.926
       

Predicted ligand sequences for model [PIN3_1YNZ-5.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-5.PDB  

(data)
# Predicted Sequences Value Calculate
1 MRRWYAHPPP 0.0
2 MRRWYAPPPP 0.04
3 MRRWYAHPHP 0.1
4 MRRWYAHEPP 0.12
5 MRRWYAPPHP 0.14
6 MRRWYAHDPP 0.15
7 MRRWYAPEPP 0.17
8 MRRWYAPDPP 0.2
9 MRRWYAHEHP 0.22
10 MRRWYAHDHP 0.25
11 KRRWYAHPPP 0.26
12 LRRWYAHPPP 0.27
13 MRRWYAPEHP 0.27
14 MRRWYAPDHP 0.29
15 KRRWYAPPPP 0.3
16 MRRWYAHPPF 0.3
17 MRRWYARPPP 0.3
18 LRRWYAPPPP 0.31
19 MRRWYAPPPF 0.34
20 KRRWYAHPHP 0.36
21 LRRWYAHPHP 0.37
22 KRRWYAHEPP 0.38
23 LRRWYAHEPP 0.39
24 MRRWYARPHP 0.4
25 KRRWYAPPHP 0.4
26 MRRWYAHPHF 0.4
27 LRRWYAPPHP 0.41
28 KRRWYAHDPP 0.41
29 LRRWYAHDPP 0.42
30 MRRWYAHEPF 0.42
31 MRRWYAREPP 0.42
32 LRRWYAPEPP 0.43
33 KRRWYAPEPP 0.43
34 MRRWYAPPHF 0.44
35 KRRWYAPDPP 0.45
36 MRRWYAHDPF 0.45
37 MRRWYARDPP 0.45
38 MRRWYAPEPF 0.46
39 LRRWYAPDPP 0.46
40 KRRWYAHEHP 0.48
41 LRRWYAHEHP 0.49
42 MRRWYAPDPF 0.49
43 KRRWYAHDHP 0.51
44 MRRWYAHEHF 0.52
45 LRRWYAHDHP 0.52
46 MRRWYAREHP 0.52
47 LRRWYAPEHP 0.53
48 KRRWYAPEHP 0.53
49 MRRWYAHDHF 0.55
50 MRRWYARDHP 0.55
51 KRRWYAPDHP 0.55
52 MRRWYAPEHF 0.56
53 KRRWYARPPP 0.56
54 LRRWYAPDHP 0.56
55 KRRWYAHPPF 0.56
56 LRRWYAHPPF 0.57
57 LRRWYARPPP 0.57
58 MRRWYAPDHF 0.59
59 KRRWYAPPPF 0.6
60 MRRWYARPPF 0.6
61 LRRWYAPPPF 0.61
62 KRRWYARPHP 0.66
63 KRRWYAHPHF 0.66
64 LRRWYARPHP 0.67
65 LRRWYAHPHF 0.67
66 KRRWYAHEPF 0.68
67 KRRWYAREPP 0.68
68 LRRWYAREPP 0.69
69 LRRWYAHEPF 0.69
70 MRRWYARPHF 0.7
71 KRRWYAPPHF 0.7
72 LRRWYAPPHF 0.71
73 KRRWYAHDPF 0.71
74 KRRWYARDPP 0.71
75 LRRWYAHDPF 0.72
76 KRRWYAPEPF 0.72
77 LRRWYARDPP 0.72
78 MRRWYAREPF 0.72
79 LRRWYAPEPF 0.73
80 KRRWYAPDPF 0.75
81 MRRWYARDPF 0.75
82 LRRWYAPDPF 0.76
83 KRRWYAHEHF 0.78
84 KRRWYAREHP 0.78
85 LRRWYAHEHF 0.79
86 LRRWYAREHP 0.79
87 KRRWYARDHP 0.81
88 KRRWYAHDHF 0.81
89 LRRWYAHDHF 0.82
90 MRRWYAREHF 0.82
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 KRRWYAPPHP

2.42

-10.28

-7.86
2 MRRWYAHEHP

2.31

-9.17

-6.86
3 MRRWYAHDHP

2.48

-9.24

-6.76
4 MRRWYAPEPP

2.0

-8.44

-6.44
5 MRRWYAPPHP

2.14

-8.46

-6.32
6 MRRWYARPPP

2.55

-8.54

-5.99
7 KRRWYAHPHP

2.22

-8.06

-5.84
8 MRRWYAPDHP

1.85

-7.58

-5.73
9 MRRWYAHEPP

1.9

-7.62

-5.72
10 LRRWYAPPHP

2.05

-7.54

-5.49
11 MRRWYAPEHP

2.25

-7.67

-5.42
12 LRRWYAHPHP

1.92

-7.33

-5.41
13 MRRWYAPPPF

1.96

-7.32

-5.36
14 MRRWYAHPPF

2.84

-8.0

-5.16
15 KRRWYAHDPP

2.19

-7.17

-4.98
16 MRRWYAHPHF

2.78

-7.71

-4.93
17 MRRWYAPDPP

1.57

-6.44

-4.87
18 MRRWYARPHP

2.35

-7.22

-4.87
19 MRRWYAPPPP

2.08

-6.8

-4.72
20 LRRWYAHPPP

1.57

-6.22

-4.65
21 MRRWYAHDPP

2.58

-7.05

-4.47
22 MRRWYAHPHP

3.02

-7.33

-4.31
23 KRRWYAHEPP

2.06

-6.14

-4.08
24 LRRWYAPPPP

1.9

-5.97

-4.07
25 KRRWYAHPPP

2.34

-6.41

-4.07
26 KRRWYAPPPP

1.76

-5.66

-3.9
27 LRRWYAHEPP

1.8

-5.52

-3.72
28 LRRWYAHDPP

3.66

-7.32

-3.66
29 MRRWYAHEPF

2.92

-6.28

-3.36
30 MRRWYAHPPP

2.02

-5.19

-3.17

 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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