Magnesium in PDB 1jee: Crystal Structure of Atp Sulfurylase in Complex with Chlorate

All present enzymatic activity of Crystal Structure of Atp Sulfurylase in Complex with Chlorate:
2.7.7.4;

The structure of Crystal Structure of Atp Sulfurylase in Complex with Chlorate, PDB code: 1jee was solved by T.C.Ullrich, R.Huber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.87 / 2.80
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	185.940, 185.940, 223.812, 90.00, 90.00, 120.00
R / Rfree (%)	18.4 / 23.2

The structure of Crystal Structure of Atp Sulfurylase in Complex with Chlorate also contains other interesting chemical elements:

Cadmium	(Cd)	11 atoms
Calcium	(Ca)	6 atoms
Chlorine	(Cl)	2 atoms
Sodium	(Na)	12 atoms

The binding sites of Magnesium atom in the Crystal Structure of Atp Sulfurylase in Complex with Chlorate (pdb code 1jee). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Crystal Structure of Atp Sulfurylase in Complex with Chlorate, PDB code: 1jee:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Crystal Structure of Atp Sulfurylase in Complex with Chlorate


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of Atp Sulfurylase in Complex with Chlorate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg521 b:26.1 occ:1.00 O A:PRO164 2.5 26.9 1.0 ND1 A:HIS166 2.6 21.6 1.0 OE1 A:GLU46 2.9 25.8 1.0 OE2 A:GLU46 3.1 27.7 1.0 CE1 A:HIS166 3.2 20.5 1.0 CD A:GLU46 3.3 26.4 1.0 C A:PRO164 3.7 27.8 1.0 CG A:HIS166 3.8 23.2 1.0 CB A:LEU163 4.0 20.8 1.0 O A:HOH717 4.3 13.7 1.0 N A:PRO164 4.3 26.3 1.0 CB A:HIS166 4.3 25.4 1.0 NE2 A:HIS166 4.5 22.5 1.0 C A:LEU163 4.5 25.1 1.0 CA A:PRO164 4.6 26.5 1.0 N A:HIS166 4.6 28.9 1.0 CD1 A:LEU163 4.6 18.6 1.0 CG A:GLU46 4.6 26.4 1.0 N A:GLN165 4.7 30.3 1.0 O A:LEU163 4.8 25.0 1.0 CD2 A:HIS166 4.8 21.7 1.0 C A:GLN165 4.8 31.0 1.0 CD A:PRO164 4.9 24.9 1.0 O A:HOH656 4.9 16.2 1.0 CA A:GLN165 4.9 31.4 1.0 CA A:LEU163 4.9 24.0 1.0 CG A:LEU163 5.0 20.4 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of Atp Sulfurylase in Complex with Chlorate


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of Atp Sulfurylase in Complex with Chlorate within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg539 b:69.2 occ:1.00 O B:PRO164 2.1 26.6 1.0 ND1 B:HIS166 2.4 25.2 1.0 CE1 B:HIS166 3.1 25.2 1.0 C B:PRO164 3.3 28.1 1.0 OE2 B:GLU46 3.4 23.8 1.0 OE1 B:GLU46 3.5 24.2 1.0 CG B:HIS166 3.6 25.1 1.0 CD B:GLU46 3.7 23.4 1.0 N B:HIS166 4.0 26.6 1.0 CB B:HIS166 4.1 25.1 1.0 CB B:LEU163 4.1 21.6 1.0 N B:PRO164 4.2 26.2 1.0 N B:GLN165 4.2 29.2 1.0 C B:GLN165 4.2 28.8 1.0 C B:LEU163 4.2 25.9 1.0 CA B:PRO164 4.3 26.9 1.0 NE2 B:HIS166 4.3 26.3 1.0 CA B:GLN165 4.3 30.8 1.0 O B:LEU163 4.4 27.7 1.0 CD2 B:HIS166 4.5 25.0 1.0 CA B:HIS166 4.7 27.5 1.0 CB B:PRO164 4.7 27.0 1.0 CD B:PRO164 4.8 27.0 1.0 CA B:LEU163 4.9 24.6 1.0 O B:GLN165 4.9 29.6 1.0 CG B:GLU46 4.9 23.6 1.0 O B:HOH972 5.0 19.8 1.0 CD1 B:LEU163 5.0 18.1 1.0

T.C.Ullrich, R.Huber. The Complex Structures of Atp Sulfurylase with Thiosulfate, Adp and Chlorate Reveal New Insights in Inhibitory Effects and the Catalytic Cycle. J.Mol.Biol. V. 313 1117 2001.
ISSN: ISSN 0022-2836
PubMed: 11700067
DOI: 10.1006/JMBI.2001.5098