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Fluorine in PDB 5dxi: Structure of C. Albicans Trehalose-6-Phosphate Phosphatase C-Terminal Domain

Enzymatic activity of Structure of C. Albicans Trehalose-6-Phosphate Phosphatase C-Terminal Domain

All present enzymatic activity of Structure of C. Albicans Trehalose-6-Phosphate Phosphatase C-Terminal Domain:
2.4.1.15;

Protein crystallography data

The structure of Structure of C. Albicans Trehalose-6-Phosphate Phosphatase C-Terminal Domain, PDB code: 5dxi was solved by Y.Miao, R.G.Brennan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 36.43 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.757, 87.200, 139.271, 90.00, 90.00, 90.00
R / Rfree (%) 20 / 24.2

Other elements in 5dxi:

The structure of Structure of C. Albicans Trehalose-6-Phosphate Phosphatase C-Terminal Domain also contains other interesting chemical elements:

Magnesium (Mg) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of C. Albicans Trehalose-6-Phosphate Phosphatase C-Terminal Domain (pdb code 5dxi). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Structure of C. Albicans Trehalose-6-Phosphate Phosphatase C-Terminal Domain, PDB code: 5dxi:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 5dxi

Go back to Fluorine Binding Sites List in 5dxi
Fluorine binding site 1 out of 6 in the Structure of C. Albicans Trehalose-6-Phosphate Phosphatase C-Terminal Domain


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of C. Albicans Trehalose-6-Phosphate Phosphatase C-Terminal Domain within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:28.8
occ:1.00
 F1 A:BEF402 0.0 28.8 1.0
BE A:BEF402 1.8 26.5 1.0
F2 A:BEF402 2.5 26.9 1.0
F3 A:BEF402 2.6 26.8 1.0
NZ A:LYS188 2.7 21.9 1.0
OD1 A:ASP25 2.8 27.5 1.0
N A:GLY66 2.9 24.5 1.0
C6P A:TRE403 2.9 30.7 1.0
O6P A:TRE403 2.9 28.9 1.0
O A:HOH531 3.2 28.2 1.0
CA A:SER65 3.6 24.0 1.0
C A:SER65 3.6 24.9 1.0
CE A:LYS188 3.6 23.2 1.0
MG A:MG401 3.8 25.7 1.0
OG A:SER65 3.8 25.0 1.0
CG A:ASP25 3.8 25.9 1.0
CA A:GLY66 3.9 24.6 1.0
CG2 A:THR233 4.1 25.4 1.0
O A:HOH660 4.2 31.3 1.0
OD2 A:ASP25 4.2 25.7 1.0
CB A:SER65 4.2 25.7 1.0
O A:ILE64 4.4 25.1 1.0
C5P A:TRE403 4.4 29.1 1.0
CE1 A:HIS87 4.5 28.9 1.0
OD2 A:ASP234 4.5 25.7 1.0
O A:SER65 4.7 28.5 1.0
N A:SER65 4.7 23.7 1.0
ND1 A:HIS87 4.8 27.1 1.0
O A:HOH540 4.8 27.4 1.0
N A:TYR26 4.9 26.9 1.0
N A:ASP27 4.9 25.1 1.0
C A:GLY66 5.0 28.2 1.0

Fluorine binding site 2 out of 6 in 5dxi

Go back to Fluorine Binding Sites List in 5dxi
Fluorine binding site 2 out of 6 in the Structure of C. Albicans Trehalose-6-Phosphate Phosphatase C-Terminal Domain


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of C. Albicans Trehalose-6-Phosphate Phosphatase C-Terminal Domain within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:26.9
occ:1.00
 F2 A:BEF402 0.0 26.9 1.0
BE A:BEF402 1.8 26.5 1.0
MG A:MG401 2.0 25.7 1.0
F3 A:BEF402 2.5 26.8 1.0
F1 A:BEF402 2.5 28.8 1.0
O A:ASP27 2.9 26.2 1.0
O A:HOH531 2.9 28.2 1.0
OD1 A:ASP25 3.0 27.5 1.0
O A:HOH540 3.0 27.4 1.0
OD2 A:ASP25 3.0 25.7 1.0
CB A:ASP27 3.0 26.1 1.0
N A:ASP27 3.0 25.1 1.0
C6P A:TRE403 3.2 30.7 1.0
O6P A:TRE403 3.2 28.9 1.0
CA A:ASP27 3.3 26.1 1.0
CG A:ASP25 3.3 25.9 1.0
C A:ASP27 3.4 29.4 1.0
OD2 A:ASP27 3.9 30.3 1.0
OD2 A:ASP230 4.0 26.1 1.0
CG A:ASP27 4.0 29.9 1.0
C A:TYR26 4.0 25.9 1.0
N A:TYR26 4.2 26.9 1.0
O5P A:TRE403 4.3 30.9 1.0
C5P A:TRE403 4.3 29.1 1.0
CA A:TYR26 4.6 27.4 1.0
NZ A:LYS188 4.6 21.9 1.0
OG A:SER65 4.6 25.0 1.0
O A:HOH551 4.7 30.4 1.0
O A:HOH660 4.7 31.3 1.0
N A:GLY28 4.7 28.1 1.0
CB A:ASP25 4.8 21.4 1.0
O A:TYR26 4.8 26.8 1.0
N A:GLY66 5.0 24.5 1.0
CG A:ASP230 5.0 29.1 1.0

Fluorine binding site 3 out of 6 in 5dxi

Go back to Fluorine Binding Sites List in 5dxi
Fluorine binding site 3 out of 6 in the Structure of C. Albicans Trehalose-6-Phosphate Phosphatase C-Terminal Domain


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of C. Albicans Trehalose-6-Phosphate Phosphatase C-Terminal Domain within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:26.8
occ:1.00
 F3 A:BEF402 0.0 26.8 1.0
BE A:BEF402 1.8 26.5 1.0
F2 A:BEF402 2.5 26.9 1.0
OG A:SER65 2.5 25.0 1.0
F1 A:BEF402 2.6 28.8 1.0
O6P A:TRE403 2.9 28.9 1.0
N A:ASP27 3.0 25.1 1.0
OD1 A:ASP25 3.0 27.5 1.0
N A:TYR26 3.0 26.9 1.0
CB A:SER65 3.1 25.7 1.0
CB A:TYR26 3.3 25.8 1.0
CA A:SER65 3.4 24.0 1.0
CA A:TYR26 3.4 27.4 1.0
OD2 A:ASP27 3.6 30.3 1.0
C A:TYR26 3.6 25.9 1.0
CG A:ASP25 3.8 25.9 1.0
C6P A:TRE403 3.8 30.7 1.0
N A:GLY66 3.8 24.5 1.0
CB A:ASP27 4.0 26.1 1.0
CA A:ASP27 4.0 26.1 1.0
OD2 A:ASP25 4.1 25.7 1.0
C A:ASP25 4.1 26.2 1.0
C A:SER65 4.2 24.9 1.0
MG A:MG401 4.2 25.7 1.0
CG A:ASP27 4.2 29.9 1.0
NZ A:LYS188 4.3 21.9 1.0
O A:ILE64 4.3 25.1 1.0
CG A:TYR26 4.5 26.8 1.0
CA A:ASP25 4.5 22.7 1.0
N A:SER65 4.6 23.7 1.0
O A:ASP27 4.6 26.2 1.0
CD2 A:TYR26 4.7 24.3 1.0
CB A:ASP25 4.8 21.4 1.0
O A:TYR26 4.8 26.8 1.0
C A:ILE64 4.8 25.3 1.0
CG A:ARG67 4.8 29.4 1.0
O A:HOH531 4.8 28.2 1.0
C A:ASP27 4.8 29.4 1.0
N A:ARG67 4.9 26.9 1.0

Fluorine binding site 4 out of 6 in 5dxi

Go back to Fluorine Binding Sites List in 5dxi
Fluorine binding site 4 out of 6 in the Structure of C. Albicans Trehalose-6-Phosphate Phosphatase C-Terminal Domain


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of C. Albicans Trehalose-6-Phosphate Phosphatase C-Terminal Domain within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F402

b:26.2
occ:1.00
 F1 B:BEF402 0.0 26.2 1.0
MG B:MG401 1.7 27.1 1.0
BE B:BEF402 1.8 24.4 1.0
F2 B:BEF402 2.5 23.1 1.0
F3 B:BEF402 2.6 26.4 1.0
O B:HOH520 2.6 22.7 1.0
O B:ASP27 2.8 25.1 1.0
OD2 B:ASP25 2.8 25.7 1.0
O B:HOH566 2.9 27.3 1.0
OD1 B:ASP25 2.9 23.2 1.0
N B:ASP27 3.1 25.6 1.0
CG B:ASP25 3.2 23.1 1.0
CB B:ASP27 3.2 26.1 1.0
CA B:ASP27 3.4 26.3 1.0
C6P B:TRE403 3.4 29.0 1.0
C B:ASP27 3.4 25.6 1.0
O6P B:TRE403 3.5 25.4 1.0
OD2 B:ASP230 3.8 26.6 1.0
C B:TYR26 4.0 27.9 1.0
OD2 B:ASP27 4.1 29.9 1.0
N B:TYR26 4.2 23.3 1.0
CG B:ASP27 4.2 29.0 1.0
NZ B:LYS188 4.6 25.2 1.0
C5P B:TRE403 4.6 25.2 1.0
O5P B:TRE403 4.6 28.4 1.0
CB B:ASP25 4.6 24.4 1.0
CA B:TYR26 4.6 25.0 1.0
O B:HOH549 4.7 27.8 1.0
N B:GLY28 4.7 26.3 1.0
OD1 B:ASP234 4.8 24.8 1.0
CG B:ASP230 4.8 25.0 1.0
O B:TYR26 4.9 25.4 1.0

Fluorine binding site 5 out of 6 in 5dxi

Go back to Fluorine Binding Sites List in 5dxi
Fluorine binding site 5 out of 6 in the Structure of C. Albicans Trehalose-6-Phosphate Phosphatase C-Terminal Domain


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Structure of C. Albicans Trehalose-6-Phosphate Phosphatase C-Terminal Domain within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F402

b:23.1
occ:1.00
 F2 B:BEF402 0.0 23.1 1.0
BE B:BEF402 1.8 24.4 1.0
F3 B:BEF402 2.5 26.4 1.0
F1 B:BEF402 2.5 26.2 1.0
NZ B:LYS188 2.6 25.2 1.0
OD1 B:ASP25 2.7 23.2 1.0
N B:GLY66 2.9 25.1 1.0
O6P B:TRE403 3.1 25.4 1.0
C6P B:TRE403 3.1 29.0 1.0
O B:HOH520 3.1 22.7 1.0
CE B:LYS188 3.6 24.5 1.0
CA B:SER65 3.7 23.1 1.0
C B:SER65 3.7 27.3 1.0
CG B:ASP25 3.7 23.1 1.0
MG B:MG401 3.8 27.1 1.0
CA B:GLY66 3.9 25.5 1.0
OG B:SER65 3.9 24.1 1.0
CG2 B:THR233 4.1 22.1 1.0
OD2 B:ASP25 4.1 25.7 1.0
CB B:SER65 4.3 24.7 1.0
O B:ILE64 4.4 23.0 1.0
CE1 B:HIS87 4.5 27.6 1.0
OD2 B:ASP234 4.5 27.6 1.0
C5P B:TRE403 4.6 25.2 1.0
O B:HOH582 4.8 36.8 1.0
N B:TYR26 4.8 23.3 1.0
N B:SER65 4.8 22.3 1.0
ND1 B:HIS87 4.8 27.0 1.0
O B:SER65 4.8 24.9 1.0
OD1 B:ASP234 4.8 24.8 1.0
O B:HOH566 4.9 27.3 1.0
CB B:ASP25 4.9 24.4 1.0
N B:ASP27 4.9 25.6 1.0
CD B:LYS188 5.0 25.9 1.0
C B:GLY66 5.0 25.8 1.0

Fluorine binding site 6 out of 6 in 5dxi

Go back to Fluorine Binding Sites List in 5dxi
Fluorine binding site 6 out of 6 in the Structure of C. Albicans Trehalose-6-Phosphate Phosphatase C-Terminal Domain


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Structure of C. Albicans Trehalose-6-Phosphate Phosphatase C-Terminal Domain within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F402

b:26.4
occ:1.00
 F3 B:BEF402 0.0 26.4 1.0
BE B:BEF402 1.8 24.4 1.0
F2 B:BEF402 2.5 23.1 1.0
F1 B:BEF402 2.6 26.2 1.0
OG B:SER65 2.7 24.1 1.0
OD1 B:ASP25 2.7 23.2 1.0
N B:TYR26 2.8 23.3 1.0
N B:ASP27 3.1 25.6 1.0
CB B:SER65 3.2 24.7 1.0
O6P B:TRE403 3.2 25.4 1.0
CB B:TYR26 3.3 22.8 1.0
CA B:TYR26 3.4 25.0 1.0
CA B:SER65 3.4 23.1 1.0
CG B:ASP25 3.6 23.1 1.0
C B:TYR26 3.7 27.9 1.0
OD2 B:ASP27 3.7 29.9 1.0
N B:GLY66 3.8 25.1 1.0
C B:ASP25 4.0 22.9 1.0
OD2 B:ASP25 4.0 25.7 1.0
NZ B:LYS188 4.0 25.2 1.0
C6P B:TRE403 4.1 29.0 1.0
C B:SER65 4.1 27.3 1.0
MG B:MG401 4.2 27.1 1.0
O B:ILE64 4.2 23.0 1.0
CA B:ASP27 4.2 26.3 1.0
CB B:ASP27 4.2 26.1 1.0
CA B:ASP25 4.3 21.1 1.0
CG B:ASP27 4.4 29.0 1.0
N B:SER65 4.5 22.3 1.0
CG B:TYR26 4.5 23.6 1.0
CB B:ASP25 4.5 24.4 1.0
O B:HOH520 4.7 22.7 1.0
O B:ASP27 4.7 25.1 1.0
C B:ILE64 4.7 24.0 1.0
CD2 B:TYR26 4.8 25.0 1.0
CG B:ARG67 4.8 29.1 1.0
O B:TYR26 4.9 25.4 1.0
C B:ASP27 5.0 25.6 1.0
CA B:GLY66 5.0 25.5 1.0

Reference:

Y.Miao, J.L.Tenor, D.L.Toffaletti, E.J.Washington, J.Liu, W.R.Shadrick, M.A.Schumacher, R.E.Lee, J.R.Perfect, R.G.Brennan. Structures of Trehalose-6-Phosphate Phosphatase From Pathogenic Fungi Reveal the Mechanisms of Substrate Recognition and Catalysis. Proc.Natl.Acad.Sci.Usa V. 113 7148 2016.
ISSN: ESSN 1091-6490
PubMed: 27307435
DOI: 10.1073/PNAS.1601774113
Page generated: Thu Aug 1 08:55:20 2024

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