Predicted ligand sequences (modelled structure)


ADAN-name: PIN3_1ZX6-14.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    

(Help)

Intraclash 1.358 ΔGbinding -0.106
TOTAL
 1.252
Backbone Hb -0.637 Cis_bond 0.000
Sidechain Hb -0.638 Torsional clash 0.486
Van der Waals -3.173 Backbone clash 0.069
Electrostatics 0.139 Helix dipole 0.000
Solvation Polar 3.259 Water bridges 0.008
Solvation Hyd -4.753 Disulfide 0.000
VdW clashes 0.613 Electrost. Kon 0.166
Entropy sc 0.448 Part.cov.bonds 0.000
Entropy mc

3.977

 ΔGstability

7.553
       

Predicted ligand sequences for model [PIN3_1ZX6-14.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_1ZX6-14.PDB  

(data)
# Predicted Sequences Value Calculate
1 RWPMIRKQR 0.0
2 RWPMIRRKR 0.0
3 RWPMIRRQR 0.0
4 RWPMIRKKR 0.01
5 RWMMIRKQR 0.05
6 RWMMIRRQR 0.05
7 RWPMRRRQR 0.05
8 RWMMIRRKR 0.05
9 RWPMRRKKR 0.06
10 RWPMRRKQR 0.06
11 RWPMRRRKR 0.06
12 RWMMIRKKR 0.06
13 RWPMIRRIR 0.08
14 RWPMIRKIR 0.08
15 RWMMRRRQR 0.1
16 RWPIIRRQR 0.1
17 RWRMIRRKR 0.1
18 RWRMIRRQR 0.1
19 RWRMIRKQR 0.1
20 RWPIIRKKR 0.11
21 RWPIIRRKR 0.11
22 RWRMIRKKR 0.11
23 RWMMRRKKR 0.11
24 RWMMRRRKR 0.11
25 RWPIIRKQR 0.11
26 RWPMIRWQR 0.11
27 RWMMRRKQR 0.11
28 RWPMIRWKR 0.12
29 RWPMRRRIR 0.13
30 RWMMIRRIR 0.13
31 RWMMIRKIR 0.13
32 RWPMRRKIR 0.14
33 RWMIIRRKR 0.15
34 RWMIIRRQR 0.15
35 RWRMRRKQR 0.15
36 RWRMRRRQR 0.15
37 RWMIIRKQR 0.15
38 RWMIIRKKR 0.16
39 RWRMRRRKR 0.16
40 RWPIRRKQR 0.16
41 RWPIRRRKR 0.16
42 RWRMRRKKR 0.16
43 RWMMIRWQR 0.16
44 RWPIRRRQR 0.16
45 RWPIRRKKR 0.16
46 RWMMIRWKR 0.17
47 RWPMRRWKR 0.17
48 RWPMRRWQR 0.17
49 RWMMRRKIR 0.18
50 RWMMRRRIR 0.18
51 RWRMIRKIR 0.18
52 RWPIIRRIR 0.18
53 RWRMIRRIR 0.18
54 RWPIIRKIR 0.19
55 RWPMIRWIR 0.19
56 WWPMIRKQR 0.2
57 RWRIIRRQR 0.2
58 WWPMIRRKR 0.2
59 WWPMIRRQR 0.2
60 RWMIRRRQR 0.2
61 RWRIIRKQR 0.2
62 RWMIRRRKR 0.21
63 RWMIRRKQR 0.21
64 RWMIRRKKR 0.21
65 RWRMIRWQR 0.21
66 WWPMIRKKR 0.21
67 RWRIIRKKR 0.21
68 RWRIIRRKR 0.21
69 RWPIIRWQR 0.22
70 RWPMVRRQR 0.22
71 RWRMIRWKR 0.22
72 RWPIIRWKR 0.22
73 RWMMRRWQR 0.22
74 RWMMRRWKR 0.22
75 RWRMRRKIR 0.23
76 RWPMVRRKR 0.23
77 RWPMVRKKR 0.23
78 RWMIIRRIR 0.23
79 RWPMVRKQR 0.23
80 RWRMRRRIR 0.23
81 RWMIIRKIR 0.23
82 RWPIRRKIR 0.24
83 RWMMIRWIR 0.24
84 RWPIRRRIR 0.24
85 WWPMRRRQR 0.25
86 WWMMIRRKR 0.25
87 WWMMIRKQR 0.25
88 WWMMIRRQR 0.25
89 RWPMRRWIR 0.25
90 WWPMRRRKR 0.26
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 RWPMRRKKR

1.08

-9.88

-8.8
2 RWPMIRKKR

1.3

-10.06

-8.76
3 RWPMRRKQR

1.19

-9.84

-8.65
4 RWPMRRRIR

1.74

-10.09

-8.35
5 RWMMRRKQR

1.24

-9.39

-8.15
6 RWMMRRRKR

1.26

-9.4

-8.14
7 RWRMIRRKR

1.12

-9.21

-8.09
8 RWPMIRWQR

1.82

-9.79

-7.97
9 RWRMIRKKR

1.42

-9.29

-7.87
10 RWPMIRKQR

1.08

-8.93

-7.85
11 RWMMRRRQR

1.08

-8.84

-7.76
12 RWPMIRWKR

1.08

-8.81

-7.73
13 RWPMIRRQR

0.97

-8.64

-7.67
14 RWPMIRRIR

1.66

-9.32

-7.66
15 RWPMIRRKR

1.02

-8.63

-7.61
16 RWMMIRRKR

1.85

-9.44

-7.59
17 RWPIIRKQR

1.02

-8.54

-7.52
18 RWRMIRKQR

1.15

-8.65

-7.5
19 RWPMRRRQR

1.06

-8.43

-7.37
20 RWPMRRRKR

1.01

-8.34

-7.33
21 RWMMIRRIR

2.62

-9.91

-7.29
22 RWPIIRRKR

1.4

-8.65

-7.25
23 RWPIIRRQR

1.13

-8.05

-6.92
24 RWPMIRKIR

1.64

-8.48

-6.84
25 RWMMRRKKR

1.19

-7.98

-6.79
26 RWRMIRRQR

1.81

-8.55

-6.74
27 RWMMIRRQR

1.8

-8.43

-6.63
28 RWMMIRKKR

1.95

-8.5

-6.55
29 RWMMIRKQR

2.11

-8.32

-6.21
30 RWPIIRKKR

0.87

-6.83

-5.96

 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