HOME  
  SEARCH  
 View ADAN database  
  BROWSE  
 HELP 
 Contact us 
 Links 
 Database development 
 
 Search 
 Search 
 Search 
  Advanced search  
  Advanced search  
  Advanced search  
  by Sequence  
  by Sequence  
  by Sequence  
  by PDBsum code  
  by PDBsum code  
  by PDBsum code  
  by Swiss-Prot NAME  
  by Swiss-Prot NAME  
  by Swiss-Prot NAME  
  by Swiss-Prot AC  
  by Swiss-Prot AC  
  by Swiss-Prot AC  
  by Domain or Family  
  by Domain or Family  
  by Domain or Family  
  by Keyword  
  by Keyword  
  by Keyword  
 
 Browse by 
 Browse by 
 Browse by 
 Biochemical Affinity Data 
 Biochemical Affinity Data 
 Biochemical Affinity Data 
 search biochemical affinity data 
 search biochemical affinity data 
 search biochemical affinity data 
 
  Links  
  Links  
  Links  
 PREDIADAN 
 PREDIADAN 
 PREDIADAN 
 Mirrors 
 Mirrors 
 Mirrors 
 What's new 
 What's new 
 What's new 
 Acknowledgement 
 Acknowledgement 
 Acknowledgement 
 Links 
 Links 
 Links 
 Members 
 Members 
 Members 
 References 
 References 
 References 
 Disclaimer 
 Disclaimer 
 Disclaimer 
 Known Problems 
 Known Problems 
 Known Problems 
 Map site 
 Map site 
 Map site 
 
  Database development  
  Database development  
  Database development  
 New ADAN record 
 New ADAN record 
 New ADAN record 
 New AFFINITY data 
 New AFFINITY data 
 New AFFINITY data 
 


Predicted ligand sequences


ADAN-name: 2I0I2.PDB (view again the scoring matrix)

PDB name: [2I0I.PDB]

Wild-type ligand sequence and binding properties                 (Help)

WT R R E T Q V
position 1 2 3 4 5 6
poly-Ala
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 5.554 ΔGbinding -8.310
TOTAL
 -2.756
Backbone Hb -7.210 Cis_bond 0.000
Sidechain Hb -4.090 Torsional clash 0.080
Van der Waals -8.810 Backbone clash 3.060
Electrostatics -1.740 Helix dipole 0.000
Solvation Polar 15.250 Water bridges -0.960
Solvation Hyd -10.910 Disulfide 0.000
VdW clashes 2.980 Electrost. Kon -1.520
Entropy sc 5.800 Part.cov.bonds 0.000
Entropy mc

2.830

 ΔGstability

36.480
       

Predicted ligand sequences for template [2I0I2.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).
 
  2I0I2.PDB  

(data)
# Predicted Sequences Value Calculate
1 AKIEHV 0.0
2 GKIEHV 0.05
3 CKIEHV 0.07
4 SKIEHV 0.07
5 AKIEHM 0.12
6 GKIEHM 0.17
7 AKIDHV 0.18
8 CKIEHM 0.19
9 SKIEHM 0.19
10 GKIDHV 0.23
11 SKIDHV 0.25
12 AKIWHV 0.25
13 CKIDHV 0.25
14 AKIEMV 0.26
15 AKILHV 0.26
16 AKIDHM 0.3
17 GKILHV 0.3
18 GKIWHV 0.3
19 GKIEMV 0.31
20 SKIWHV 0.32
21 CKIWHV 0.32
22 SKIEMV 0.33
23 CKIEMV 0.33
24 SKILHV 0.33
25 CKILHV 0.33
26 GKIDHM 0.35
27 AKIEMM 0.37
28 AKILHM 0.37
29 SKIDHM 0.37
30 AKIWHM 0.37
31 CKIDHM 0.37
32 ALIEHV 0.41
33 GKILHM 0.42
34 GKIWHM 0.42
35 GKIEMM 0.42
36 SKIWHM 0.44
37 SKIEMM 0.44
38 CKIEMM 0.44
39 AKIDMV 0.44
40 CKILHM 0.44
41 CKIWHM 0.44
42 SKILHM 0.44
43 GLIEHV 0.46
44 SLIEHV 0.48
45 CLIEHV 0.48
46 GKIDMV 0.49
47 SKIDMV 0.51
48 AKIWMV 0.51
49 CKIDMV 0.51
50 AKILMV 0.51
51 ALIEHM 0.53
52 GKIWMV 0.56
53 AKIDMM 0.56
54 GKILMV 0.56
55 GLIEHM 0.57
56 SKILMV 0.58
57 CKIWMV 0.58
58 SKIWMV 0.58
59 CKILMV 0.58
60 SLIEHM 0.59
61 ALIDHV 0.59
62 CLIEHM 0.59
63 GKIDMM 0.61
64 SKIDMM 0.63
65 AKIWMM 0.63
66 CKIDMM 0.63
67 AKILMM 0.63
68 GLIDHV 0.64
69 CLIDHV 0.66
70 ALIEMV 0.66
71 ALIWHV 0.66
72 ALILHV 0.66
73 SLIDHV 0.66
74 GKIWMM 0.68
75 GKILMM 0.68
76 CKIWMM 0.7
77 SKIWMM 0.7
78 CKILMM 0.7
79 SKILMM 0.7
80 GLILHV 0.71
81 GLIWHV 0.71
82 ALIDHM 0.71
83 GLIEMV 0.71
84 CLILHV 0.73
85 SLIWHV 0.73
86 CLIWHV 0.73
87 CLIEMV 0.73
88 SLILHV 0.73
89 SLIEMV 0.73
90 GLIDHM 0.76
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

(Help)
# Precalculated Models Intraclash ΔGbinding Total
1 CKIEMV

4.41

-11.88

-7.47
2 SKIEMV

4.36

-11.75

-7.39
3 CKIEHV

4.28

-11.6

-7.32
4 SKIEHV

4.38

-11.53

-7.15
5 GKIEMV

4.94

-12.01

-7.07
6 AKIDHV

4.48

-11.52

-7.04
7 AKIEHV

4.55

-11.55

-7.0
8 AKIEMV

4.47

-11.44

-6.97
9 AKIWHV

4.5

-11.19

-6.69
10 SKIWHV

4.34

-10.85

-6.51
11 GKIEHV

4.87

-11.32

-6.45
12 SKIDHV

4.73

-10.93

-6.2
13 CKIDHV

4.39

-10.55

-6.16
14 GKIWHV

4.4

-10.41

-6.01
15 AKILHV

4.51

-10.5

-5.99
16 SKIEHM

5.09

-11.0

-5.91
17 GKIDHM

4.36

-10.25

-5.89
18 CKILHV

4.02

-9.87

-5.85
19 SKILHV

4.62

-10.28

-5.66
20 GKIDHV

4.78

-10.38

-5.6
21 GKIEHM

4.76

-10.13

-5.37
22 AKIWHM

4.24

-9.05

-4.81
23 SKIDHM

4.68

-9.42

-4.74
24 CKIWHV

5.35

-9.96

-4.61
25 AKIDHM

4.54

-9.11

-4.57
26 AKIEHM

4.86

-9.28

-4.42
27 AKIEMM

5.22

-9.45

-4.23
28 AKILHM

6.07

-9.83

-3.76
29 GKILHV

4.54

-7.9

-3.36
30 CKIEHM

5.38

-7.1

-1.72

 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