Predicted ligand sequences (modelled structure)


ADAN-name: PIN3_1YNZ-9.PDB (view again the scoring matrix)

Starting poly-Ala ligand sequence and binding properties                 (Help)

position 1 2 3 4 5 6 7 8
poly-Ala
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    

(Help)

Intraclash 2.557 ΔGbinding 0.643
TOTAL
 3.200
Backbone Hb -1.275 Cis_bond 0.000
Sidechain Hb -1.275 Torsional clash 0.461
Van der Waals -3.389 Backbone clash -0.000
Electrostatics 0.109 Helix dipole 0.000
Solvation Polar 4.390 Water bridges -0.004
Solvation Hyd -4.211 Disulfide 0.000
VdW clashes 2.412 Electrost. Kon 0.119
Entropy sc 0.780 Part.cov.bonds 0.000
Entropy mc

2.526

 ΔGstability

9.270
       

Predicted ligand sequences for model [PIN3_1YNZ-9.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-9.PDB  

(data)
# Predicted Sequences Value Calculate
1 RRPMMPMK 0.0
2 RRPIMPMK 0.01
3 RRPMMRMK 0.03
4 RRPIMRMK 0.04
5 RRPMMLMK 0.12
6 RRPMRPMK 0.12
7 RRPIRPMK 0.13
8 RRPIMLMK 0.13
9 RRPMRRMK 0.15
10 RRPIRRMK 0.16
11 RRKMMPMK 0.16
12 RRKIMPMK 0.17
13 RRKMMRMK 0.19
14 RIPIMPMK 0.2
15 RRKIMRMK 0.2
16 RIPMMPMK 0.2
17 KRPMMPMK 0.21
18 KRPIMPMK 0.22
19 RRPIFPMK 0.23
20 RIPIMRMK 0.23
21 RIPMMRMK 0.23
22 RRPMFPMK 0.23
23 RRPMRLMK 0.24
24 KRPMMRMK 0.24
25 RRMMMPMK 0.24
26 RRPMFRMK 0.25
27 KRPIMRMK 0.25
28 RRMIMPMK 0.25
29 RRPIRLMK 0.25
30 RRPIFRMK 0.26
31 RVPMMPMK 0.27
32 RRMMMRMK 0.27
33 RRMIMRMK 0.28
34 RRKMMLMK 0.28
35 RVPIMPMK 0.28
36 RRKMRPMK 0.28
37 RRKIRPMK 0.29
38 RRKIMLMK 0.29
39 RVPMMRMK 0.3
40 RVPIMRMK 0.31
41 RRKMRRMK 0.31
42 RRPMMPRK 0.31
43 RIPMRPMK 0.32
44 RRPIMPRK 0.32
45 RIPMMLMK 0.32
46 RRKIRRMK 0.32
47 KRPMMLMK 0.33
48 KRPMRPMK 0.33
49 RIPIMLMK 0.33
50 RIPIRPMK 0.33
51 KRPIRPMK 0.34
52 KRPIMLMK 0.34
53 RRPMMRRK 0.34
54 RIPIRRMK 0.35
55 RRPIFLMK 0.35
56 RRPMFLMK 0.35
57 RIPMRRMK 0.35
58 RRPIMRRK 0.35
59 KRPMRRMK 0.36
60 RIKMMPMK 0.36
61 RRMMRPMK 0.36
62 RRMMMLMK 0.36
63 RIKIMPMK 0.37
64 RRMIRPMK 0.37
65 KRPIRRMK 0.37
66 RRMIMLMK 0.37
67 KRKMMPMK 0.38
68 RRPRMPMK 0.38
69 KRKIMPMK 0.38
70 RRMMRRMK 0.39
71 RVPMRPMK 0.39
72 RRKMFPMK 0.39
73 RVPMMLMK 0.39
74 RIKMMRMK 0.39
75 RIKIMRMK 0.4
76 RVPIMLMK 0.4
77 KRKMMRMK 0.4
78 RRKIFPMK 0.4
79 RRMIRRMK 0.4
80 RVPIRPMK 0.4
81 KIPMMPMK 0.41
82 RRPRMRMK 0.41
83 RRKIRLMK 0.41
84 KRKIMRMK 0.41
85 RRKMRLMK 0.41
86 RRKMFRMK 0.42
87 RRKIFRMK 0.42
88 RIPMFPMK 0.42
89 KIPIMPMK 0.42
90 RVPMRRMK 0.42
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 RRPIFRMK

2.57

-9.38

-6.81
2 RRPMRRMK

2.42

-9.21

-6.79
3 RRPMFPMK

2.31

-8.8

-6.49
4 RRPIMPMK

2.38

-8.67

-6.29
5 RRPMMPMK

2.45

-8.74

-6.29
6 RRPMFRMK

2.54

-8.78

-6.24
7 RRMIMPMK

2.43

-8.57

-6.14
8 RRPIFPMK

2.3

-8.36

-6.06
9 KRPMMRMK

2.66

-8.63

-5.97
10 RIPIMPMK

2.91

-8.81

-5.9
11 RRPIRLMK

2.28

-8.11

-5.83
12 RRPIMLMK

2.27

-8.03

-5.76
13 RRKMMPMK

2.5

-8.24

-5.74
14 RIPMMPMK

3.31

-9.04

-5.73
15 RRKMMRMK

2.65

-8.33

-5.68
16 RRPIRRMK

2.17

-7.81

-5.64
17 RRPMMLMK

2.57

-8.2

-5.63
18 RRKIMPMK

2.52

-8.1

-5.58
19 KRPIMPMK

2.27

-7.63

-5.36
20 RRKIMRMK

2.69

-8.04

-5.35
21 RRPIMRMK

2.57

-7.91

-5.34
22 RRMMMPMK

2.57

-7.87

-5.3
23 RRPIRPMK

2.63

-7.67

-5.04
24 RRPMRLMK

2.62

-7.44

-4.82
25 RIPIMRMK

3.3

-8.05

-4.75
26 KRPIMRMK

2.54

-7.19

-4.65
27 RIPMMRMK

3.21

-7.82

-4.61
28 KRPMMPMK

2.14

-6.56

-4.42
29 RRPMRPMK

2.82

-7.24

-4.42
30 RRPMMRMK

2.57

-6.81

-4.24

 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.

  Comments or questions on the site? Send a mail to adandatabase@umh.es                                                             DISCLAIMER