Predicted ligand sequences (modelled structure)


ADAN-name: PIN3_1ZX6-21.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
 G
G
 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 1.276 ΔGbinding -0.729
TOTAL
 0.547
Backbone Hb -1.275 Cis_bond 0.000
Sidechain Hb -1.275 Torsional clash 0.107
Van der Waals -1.668 Backbone clash 0.051
Electrostatics 0.006 Helix dipole 0.000
Solvation Polar 1.932 Water bridges -0.051
Solvation Hyd -2.286 Disulfide 0.000
VdW clashes 0.316 Electrost. Kon -0.025
Entropy sc 0.965 Part.cov.bonds 0.000
Entropy mc

2.525

 ΔGstability

10.349
       

Predicted ligand sequences for model [PIN3_1ZX6-21.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_1ZX6-21.PDB  

(data)
# Predicted Sequences Value Calculate
1 EKRRGRPMMM 0.0
2 EKRRGRPMMN 0.02
3 EKRRGRPMMS 0.03
4 ERRRGRPMMM 0.05
5 EKRRGRPRMM 0.05
6 ERRRGRPMMN 0.06
7 EKRRGRPRMN 0.07
8 ERRRGRPMMS 0.08
9 EKRRGRPRMS 0.09
10 ERRRGRPRMM 0.1
11 ERRRGRPRMN 0.12
12 ERRRGRPRMS 0.13
13 ELRRGRPMMM 0.13
14 EKRRGRPLMM 0.13
15 EKRRGRPLMN 0.14
16 EKRRHRPMMM 0.15
17 ELRRGRPMMN 0.15
18 EKRRHRPMMN 0.16
19 ELRRGRPMMS 0.16
20 EKRRGRPLMS 0.16
21 EKRRHRPMMS 0.18
22 ELRRGRPRMM 0.18
23 ERRRGRPLMM 0.18
24 ERRRGRPLMN 0.19
25 ELRRGRPRMN 0.2
26 ERRRHRPMMM 0.2
27 EKRRHRPRMM 0.2
28 ERRRHRPMMN 0.21
29 ERRRGRPLMS 0.21
30 ELRRGRPRMS 0.22
31 EKRRHRPRMN 0.22
32 ERRRHRPMMS 0.23
33 EKRRHRPRMS 0.23
34 EKKRGRPMMM 0.25
35 ERRRHRPRMM 0.25
36 ELRRGRPLMM 0.26
37 EKKRGRPMMN 0.26
38 ERRRHRPRMN 0.26
39 EKKRGRPMMS 0.28
40 ELRRGRPLMN 0.28
41 ELRRHRPMMM 0.28
42 EKRRHRPLMM 0.28
43 ERRRHRPRMS 0.28
44 ELRRGRPLMS 0.29
45 EKWRGRPMMM 0.29
46 ELRRHRPMMN 0.29
47 EKRRHRPLMN 0.29
48 EKKRGRPRMM 0.3
49 EKWRGRPMMN 0.3
50 EKRRGRPMKM 0.3
51 ERKRGRPMMM 0.3
52 ELRRHRPMMS 0.31
53 EKRRHRPLMS 0.31
54 ERKRGRPMMN 0.31
55 EKKRGRPRMN 0.32
56 EKWRGRPMMS 0.32
57 EKRRGRPMKN 0.32
58 EKRRGRPMFM 0.32
59 ERRRHRPLMM 0.32
60 EKKRGRPRMS 0.33
61 ERWRGRPMMM 0.33
62 ELRRHRPRMM 0.33
63 EKRRRRPMMM 0.33
64 EKRRGRPMKS 0.33
65 ERKRGRPMMS 0.33
66 EKRRRRPMMN 0.34
67 EKWRGRPRMM 0.34
68 EKRRGRPMFN 0.34
69 ERRRHRPLMN 0.34
70 EKRRGRPRKM 0.35
71 EKRRGRTMMM 0.35
72 ERWRGRPMMN 0.35
73 ERKRGRPRMM 0.35
74 ELRRHRPRMN 0.35
75 ERRRGRPMKM 0.35
76 EKWRGRPRMN 0.35
77 EKRRGRPMFS 0.35
78 ERKRGRPRMN 0.36
79 ELRRHRPRMS 0.36
80 EKRRRRPMMS 0.36
81 ERRRHRPLMS 0.36
82 EKRRGRPRKN 0.37
83 EKRRGRTMMN 0.37
84 ERWRGRPMMS 0.37
85 ERRRGRPMKN 0.37
86 EKWRGRPRMS 0.37
87 ERRRGRPMFM 0.37
88 EKRRRRPRMM 0.38
89 ERRRRRPMMM 0.38
90 ERKRGRPRMS 0.38
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 ELRRGRPRMM

2.1

-10.47

-8.37
2 EKRRGRPRMS

1.65

-9.48

-7.83
3 EKRRGRPRMM

2.12

-9.89

-7.77
4 EKRRGRPRMN

2.24

-9.6

-7.36
5 ERRRGRPRMM

2.25

-8.9

-6.65
6 ELRRGRPRMN

2.49

-8.02

-5.53
7 ELRRGRPMMN

2.65

-8.13

-5.48
8 EKRRHRPRMM

3.26

-8.71

-5.45
9 ELRRGRPRMS

2.75

-8.12

-5.37
10 ERRRGRPMMS

2.31

-7.48

-5.17
11 EKRRHRPMMM

3.73

-8.86

-5.13
12 ELRRGRPMMM

2.46

-7.4

-4.94
13 ELRRGRPMMS

2.83

-7.75

-4.92
14 ERRRGRPMMM

1.92

-6.61

-4.69
15 EKRRHRPMMS

3.83

-8.39

-4.56
16 EKRRGRPMMS

1.65

-6.12

-4.47
17 ERRRGRPLMN

3.57

-7.98

-4.41
18 ERRRGRPRMS

2.35

-6.64

-4.29
19 EKRRGRPMMN

2.04

-6.26

-4.22
20 ERRRGRPLMS

2.66

-6.85

-4.19
21 ERRRHRPMMM

2.98

-7.12

-4.14
22 EKRRGRPMMM

2.76

-6.76

-4.0
23 ERRRGRPMMN

2.26

-6.22

-3.96
24 ERRRHRPMMN

2.72

-6.64

-3.92
25 ERRRGRPLMM

2.68

-6.59

-3.91
26 EKRRGRPLMS

2.45

-6.34

-3.89
27 EKRRGRPLMN

2.54

-6.22

-3.68
28 EKRRHRPMMN

2.82

-6.25

-3.43
29 EKRRGRPLMM

2.75

-6.12

-3.37
30 ERRRGRPRMN

2.79

-5.83

-3.04

 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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