Predicted ligand sequences (modelled structure)


ADAN-name: PIN3_1YNZ-23.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 4.871 ΔGbinding 0.839
TOTAL
 5.710
Backbone Hb -0.638 Cis_bond 0.000
Sidechain Hb -0.638 Torsional clash 0.233
Van der Waals -1.835 Backbone clash -0.000
Electrostatics -0.089 Helix dipole 0.000
Solvation Polar 1.946 Water bridges -0.070
Solvation Hyd -2.697 Disulfide 0.000
VdW clashes 2.891 Electrost. Kon -0.111
Entropy sc 0.374 Part.cov.bonds 0.000
Entropy mc

1.472

 ΔGstability

8.487
       

Predicted ligand sequences for model [PIN3_1YNZ-23.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-23.PDB  

(data)
# Predicted Sequences Value Calculate
1 YPLLPFF 0.0
2 YPLLPWF 0.02
3 YPLLRFF 0.02
4 YPLLRWF 0.03
5 YPLLPRF 0.06
6 YPLLRRF 0.08
7 YPLLKFF 0.1
8 YPLLKWF 0.12
9 YPLLKRF 0.16
10 RPLLPFF 0.19
11 YRLLPFF 0.19
12 YRLLRFF 0.21
13 YRLLPWF 0.21
14 RPLLPWF 0.21
15 RPLLRFF 0.21
16 RPLLRWF 0.23
17 YRLLRWF 0.23
18 YKLLPFF 0.24
19 YRLLPRF 0.25
20 RPLLPRF 0.25
21 YPLLPFL 0.26
22 YKLLPWF 0.26
23 YKLLRFF 0.26
24 RPLLRRF 0.27
25 YRLLRRF 0.27
26 YPLLPWL 0.28
27 YKLLRWF 0.28
28 YPLLRFL 0.28
29 YRLLKFF 0.3
30 YKLLPRF 0.3
31 RPLLKFF 0.3
32 YPLLRWL 0.3
33 YRLLKWF 0.31
34 RPLLKWF 0.31
35 YKLLRRF 0.32
36 YPLLPRL 0.32
37 YPLLRRL 0.34
38 YPLLPFH 0.34
39 YKLLKFF 0.35
40 RPLLKRF 0.36
41 MPLLPFF 0.36
42 YPLLPWH 0.36
43 YRLLKRF 0.36
44 YPLLRFH 0.36
45 YPLLKFL 0.37
46 MPLLPWF 0.37
47 YKLLKWF 0.37
48 YPLLRWH 0.37
49 YPLLKWL 0.38
50 MPLLRFF 0.38
51 RRLLPFF 0.39
52 MPLLRWF 0.39
53 YPLMPFF 0.39
54 RRLLPWF 0.4
55 YPLLPRH 0.4
56 RRLLRFF 0.4
57 YPLMRFF 0.41
58 YPLMPWF 0.41
59 YKLLKRF 0.41
60 YPLLRRH 0.42
61 RRLLRWF 0.42
62 MPLLPRF 0.42
63 YPLMRWF 0.43
64 MPLLRRF 0.43
65 YPLLKRL 0.43
66 RKLLPFF 0.44
67 YPLLKFH 0.44
68 YPLMPRF 0.45
69 RKLLPWF 0.45
70 RPLLPFL 0.45
71 YRLLPFL 0.45
72 RRLLPRF 0.45
73 YPLLKWH 0.46
74 RRLLRRF 0.46
75 MPLLKFF 0.46
76 RKLLRFF 0.46
77 YRLLPWL 0.47
78 YPLMRRF 0.47
79 YRLLRFL 0.47
80 RPLLPWL 0.47
81 RKLLRWF 0.47
82 RPLLRFL 0.47
83 MPLLKWF 0.48
84 RRLLKFF 0.49
85 RPLLRWL 0.49
86 YRLLRWL 0.49
87 YPLGPFF 0.49
88 YPLMKFF 0.5
89 RKLLPRF 0.5
90 YPLLKRH 0.5
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 RPLLRRF

2.51

-6.48

-3.97
2 RPLLRWF

2.91

-6.51

-3.6
3 YRLLRFF

2.73

-6.26

-3.53
4 YRLLRWF

2.73

-6.19

-3.46
5 YRLLKFF

2.65

-6.07

-3.42
6 YKLLPFF

2.54

-5.88

-3.34
7 RPLLRFF

2.8

-6.05

-3.25
8 YPLLRFF

3.08

-6.32

-3.24
9 YPLLRFL

2.82

-5.92

-3.1
10 YPLLKRF

2.93

-5.99

-3.06
11 YPLLRWF

2.9

-5.95

-3.05
12 YPLLRRF

3.06

-6.08

-3.02
13 YPLLPWF

3.06

-6.02

-2.96
14 YRLLRRF

2.67

-5.62

-2.95
15 RPLLPRF

2.85

-5.8

-2.95
16 RPLLPWF

2.77

-5.71

-2.94
17 YPLLKWF

3.03

-5.65

-2.62
18 YPLLPRF

2.87

-5.48

-2.61
19 RPLLPFF

2.88

-5.48

-2.6
20 YPLLKFF

2.92

-5.52

-2.6
21 YKLLPWF

3.24

-5.67

-2.43
22 YPLLPWL

2.87

-5.25

-2.38
23 YRLLPRF

3.28

-5.65

-2.37
24 YKLLPRF

2.87

-5.17

-2.3
25 YRLLPWF

3.21

-5.46

-2.25
26 YRLLPFF

2.57

-4.76

-2.19
27 YPLLPFF

2.91

-5.05

-2.14
28 YPLLPFL

3.44

-5.56

-2.12
29 YKLLRWF

2.68

-4.76

-2.08
30 YKLLRFF

2.84

-4.7

-1.86

 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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