Magnesium in PDB 2hh9: Thiamin Pyrophosphokinase From Candida Albicans

All present enzymatic activity of Thiamin Pyrophosphokinase From Candida Albicans:
2.7.6.2;

The structure of Thiamin Pyrophosphokinase From Candida Albicans, PDB code: 2hh9 was solved by C.Abergel, S.Santini, V.Monchois, T.Rousselle, J.M.Claverie, Bacterial Targets At Igs-Cnrs, France (Bigs), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.19 / 2.10
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	51.309, 60.696, 64.831, 65.94, 89.86, 64.87
R / Rfree (%)	18.3 / 25.6

The binding sites of Magnesium atom in the Thiamin Pyrophosphokinase From Candida Albicans (pdb code 2hh9). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Thiamin Pyrophosphokinase From Candida Albicans, PDB code: 2hh9:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the Thiamin Pyrophosphokinase From Candida Albicans


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Thiamin Pyrophosphokinase From Candida Albicans within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg802 b:7.6 occ:0.56 OD2 A:ASP142 2.3 27.5 0.8 OD2 A:ASP78 2.3 28.0 1.0 OD1 A:ASP113 2.3 29.4 1.0 OD1 A:ASP115 2.4 35.0 1.0 O A:HOH844 2.4 30.7 1.0 O A:HOH855 2.5 41.5 1.0 CG A:ASP142 3.0 26.7 0.7 OD1 A:ASP142 3.1 27.6 0.9 CG A:ASP78 3.2 26.9 0.7 CG A:ASP113 3.3 27.8 0.4 CG A:ASP115 3.4 34.5 0.6 CB A:ASP78 3.5 26.4 1.0 OD2 A:ASP113 3.7 28.7 1.0 OD2 A:ASP115 3.9 35.5 0.9 N A:ASP115 4.0 32.9 0.8 O A:HOH1054 4.0 43.7 1.0 O A:HOH1078 4.1 49.8 1.0 O A:HOH827 4.2 25.9 1.0 N A:PHE114 4.2 29.5 1.0 OG A:SER116 4.2 35.2 0.8 O A:HOH1056 4.2 46.0 1.0 N A:ASP113 4.3 26.0 1.0 OD1 A:ASP78 4.4 28.2 0.9 MG A:MG804 4.4 7.4 0.5 CB A:ASP142 4.5 25.8 1.0 N A:SER116 4.5 34.9 1.0 O1 A:VIB702 4.5 30.4 0.8 CB A:ASP115 4.6 34.0 1.0 CB A:SER116 4.6 35.1 1.0 CB A:ASP113 4.6 27.2 0.8 CA A:ASP115 4.7 33.9 1.0 CA A:PHE114 4.7 30.7 1.0 C A:ASP113 4.8 28.2 0.9 CA A:ASP113 4.8 27.2 1.0 C A:PHE114 4.9 31.8 0.9 C A:ASP115 4.9 34.5 1.0

Magnesium binding site 2 out of 4 in the Thiamin Pyrophosphokinase From Candida Albicans


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Thiamin Pyrophosphokinase From Candida Albicans within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg804 b:7.4 occ:0.51 O1 A:VIB702 2.7 30.4 0.8 NZ A:LYS145 2.7 22.0 0.9 OD1 A:ASP142 2.8 27.6 0.9 OD2 A:ASP113 3.0 28.7 1.0 CG A:ASP113 3.3 27.8 0.4 N A:ASP142 3.4 25.5 1.0 O A:TYR140 3.5 26.2 1.0 C7 A:VIB702 3.5 26.2 1.0 CG A:ASP142 3.5 26.7 0.7 CE A:LYS145 3.6 22.1 1.0 C A:ASN141 3.7 25.7 1.0 O A:HOH855 3.8 41.5 1.0 CA A:ASN141 3.8 25.8 1.0 CD A:LYS145 3.8 21.5 1.0 OD1 A:ASP113 3.9 29.4 1.0 C6 A:VIB702 3.9 23.6 0.5 CB A:ASP113 3.9 27.2 0.8 O A:HOH827 4.0 25.9 1.0 CA A:ASP142 4.0 25.6 1.0 N A:ASP113 4.0 26.0 1.0 OD2 A:ASP142 4.1 27.5 0.8 O A:SER137 4.3 24.2 1.0 O A:ASN141 4.3 25.3 1.0 CB A:ASP142 4.4 25.8 1.0 MG A:MG802 4.4 7.6 0.6 C A:TYR140 4.4 26.0 1.0 CA A:ASP113 4.6 27.2 1.0 N A:ASN141 4.6 25.9 0.8 O A:GLN135 4.8 26.2 0.9 CB A:ASN141 4.9 25.8 0.9 C A:GLY112 4.9 24.7 1.0 CA A:GLY112 4.9 23.9 0.8

Magnesium binding site 3 out of 4 in the Thiamin Pyrophosphokinase From Candida Albicans


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Thiamin Pyrophosphokinase From Candida Albicans within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg801 b:14.4 occ:0.62 OD2 B:ASP142 2.3 27.3 0.8 OD2 B:ASP78 2.4 27.2 1.0 OD1 B:ASP113 2.4 29.9 1.0 O B:HOH808 2.4 40.2 1.0 OD1 B:ASP115 2.4 34.5 1.0 O B:HOH845 2.5 30.5 0.9 CG B:ASP115 3.1 34.1 0.6 CG B:ASP142 3.2 26.4 0.6 CG B:ASP113 3.3 28.5 0.5 OD2 B:ASP115 3.3 34.5 0.9 OD1 B:ASP142 3.3 26.7 1.0 CG B:ASP78 3.4 26.1 1.0 OD2 B:ASP113 3.4 31.2 1.0 CB B:ASP78 3.7 25.1 1.0 N B:ASP115 4.1 32.9 1.0 OG B:SER116 4.1 33.9 0.7 O B:HOH852 4.2 27.9 1.0 O B:HOH1071 4.2 55.2 1.0 O1 B:VIB701 4.2 25.3 0.6 O B:HOH936 4.3 54.5 1.0 N B:PHE114 4.4 30.4 1.0 CB B:ASP115 4.4 33.9 0.9 MG B:MG803 4.4 4.0 0.6 N B:SER116 4.5 34.3 1.0 N B:ASP113 4.5 26.3 1.0 OD1 B:ASP78 4.5 26.9 1.0 CB B:ASP142 4.6 25.4 0.8 O B:HOH1061 4.6 59.1 1.0 CB B:ASP113 4.6 27.9 1.0 CA B:ASP115 4.7 33.8 1.0 CB B:SER116 4.7 34.3 1.0 CA B:PHE114 5.0 31.3 1.0 CA B:ASP113 5.0 27.9 0.9 C B:ASP113 5.0 28.9 0.8

Magnesium binding site 4 out of 4 in the Thiamin Pyrophosphokinase From Candida Albicans


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Thiamin Pyrophosphokinase From Candida Albicans within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg803 b:4.0 occ:0.56 O1 B:VIB701 2.6 25.3 0.6 OD1 B:ASP142 2.8 26.7 1.0 NZ B:LYS145 2.8 18.4 0.9 OD2 B:ASP113 3.0 31.2 1.0 O B:TYR140 3.4 25.6 1.0 CG B:ASP113 3.4 28.5 0.5 N B:ASP142 3.4 24.9 1.0 C7 B:VIB701 3.5 23.4 0.7 CG B:ASP142 3.5 26.4 0.6 C B:ASN141 3.6 25.5 0.9 CE B:LYS145 3.6 18.0 1.0 C6 B:VIB701 3.7 20.8 0.6 CA B:ASN141 3.8 25.5 1.0 CD B:LYS145 3.9 18.5 1.0 O B:HOH852 3.9 27.9 1.0 O B:HOH808 3.9 40.2 1.0 CB B:ASP113 4.0 27.9 1.0 OD1 B:ASP113 4.0 29.9 1.0 CA B:ASP142 4.1 25.5 1.0 OD2 B:ASP142 4.1 27.3 0.8 N B:ASP113 4.1 26.3 1.0 O B:SER137 4.2 23.7 1.0 O B:ASN141 4.3 25.7 1.0 CB B:ASP142 4.4 25.4 0.8 C B:TYR140 4.4 25.6 1.0 MG B:MG801 4.4 14.4 0.6 N B:ASN141 4.6 25.6 0.8 CA B:ASP113 4.7 27.9 0.9 O B:HOH1061 4.7 59.1 1.0 O B:GLN135 4.8 25.3 0.9 CB B:ASN141 4.8 25.7 1.0 C B:GLY112 5.0 25.4 0.6

S.Santini, V.Monchois, N.Mouz, C.Sigoillot, T.Rousselle, J.M.Claverie, C.Abergel. Structural Characterization of CA1462, the Candida Albicans Thiamine Pyrophosphokinase. Bmc Struct.Biol. V. 8 33 2008.
ISSN: ESSN 1472-6807
PubMed: 18652651
DOI: 10.1186/1472-6807-8-33