Magnesium in PDB 7pci: Burg (Holo) in Complex with Hydroxypyruvate-Enol (8): Biosynthesis of Cyclopropanol Rings in Bacterial Toxins

All present enzymatic activity of Burg (Holo) in Complex with Hydroxypyruvate-Enol (8): Biosynthesis of Cyclopropanol Rings in Bacterial Toxins:
1.1.1.86;

The structure of Burg (Holo) in Complex with Hydroxypyruvate-Enol (8): Biosynthesis of Cyclopropanol Rings in Bacterial Toxins, PDB code: 7pci was solved by F.Trottmann, K.Ishida, M.Ishida, H.Kries, M.Groll, C.Hertweck, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 1.90
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	75.67, 84.47, 46.2, 90, 90, 90
R / Rfree (%)	19.9 / 22.5

The binding sites of Magnesium atom in the Burg (Holo) in Complex with Hydroxypyruvate-Enol (8): Biosynthesis of Cyclopropanol Rings in Bacterial Toxins (pdb code 7pci). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Burg (Holo) in Complex with Hydroxypyruvate-Enol (8): Biosynthesis of Cyclopropanol Rings in Bacterial Toxins, PDB code: 7pci:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Burg (Holo) in Complex with Hydroxypyruvate-Enol (8): Biosynthesis of Cyclopropanol Rings in Bacterial Toxins


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Burg (Holo) in Complex with Hydroxypyruvate-Enol (8): Biosynthesis of Cyclopropanol Rings in Bacterial Toxins within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg802 b:30.0 occ:1.00 OD1 A:ASP191 1.9 24.6 1.0 O A:HOH962 2.0 30.0 1.0 O A:HOH907 2.1 26.0 1.0 O A:HOH926 2.1 31.0 1.0 O6 A:74I804 2.2 33.2 1.0 O7 A:74I804 2.3 26.8 1.0 CG A:ASP191 3.0 24.2 1.0 C4 A:74I804 3.0 31.1 1.0 C5 A:74I804 3.1 30.7 1.0 OD2 A:ASP191 3.5 23.9 1.0 NH2 A:ARG131 3.8 23.9 1.0 OE2 A:GLU195 3.9 23.4 1.0 MG A:MG803 4.1 29.0 1.0 OE1 A:GLN194 4.2 24.5 1.0 CZ A:ARG131 4.3 23.8 1.0 CB A:ASP191 4.3 24.7 1.0 O A:HOH934 4.3 28.2 1.0 O A:PRO130 4.3 21.1 1.0 C1 A:74I804 4.5 31.4 1.0 C5N A:NAD801 4.5 27.9 1.0 O A:HOH935 4.6 28.9 1.0 CA A:ASP191 4.7 24.5 1.0 NH1 A:ARG131 4.7 24.5 1.0 C4N A:NAD801 4.8 27.8 1.0 C2 A:IMD805 4.8 41.1 1.0 NE A:ARG131 4.9 23.2 1.0 O2 A:74I804 4.9 32.1 1.0 CD A:GLU195 4.9 22.4 1.0 CD A:GLN194 5.0 21.7 1.0

Magnesium binding site 2 out of 2 in the Burg (Holo) in Complex with Hydroxypyruvate-Enol (8): Biosynthesis of Cyclopropanol Rings in Bacterial Toxins


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Burg (Holo) in Complex with Hydroxypyruvate-Enol (8): Biosynthesis of Cyclopropanol Rings in Bacterial Toxins within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg803 b:29.0 occ:1.00 OD2 A:ASP191 1.9 23.9 1.0 O A:HOH935 1.9 28.9 1.0 O A:HOH938 2.0 33.0 1.0 O2 A:74I804 2.2 32.1 1.0 OE2 A:GLU195 2.3 23.4 1.0 O6 A:74I804 2.3 33.2 1.0 C1 A:74I804 3.0 31.4 1.0 C4 A:74I804 3.0 31.1 1.0 CG A:ASP191 3.1 24.2 1.0 CD A:GLU195 3.2 22.4 1.0 OE1 A:GLU195 3.5 24.1 1.0 OD1 A:ASP191 3.7 24.6 1.0 MG A:MG802 4.1 30.0 1.0 O A:HOH926 4.1 31.0 1.0 O2D A:NAD801 4.1 26.5 1.0 O A:HOH934 4.2 28.2 1.0 O3 A:74I804 4.2 30.9 1.0 CB A:ASP191 4.3 24.7 1.0 CE1 A:HIS108 4.3 24.8 1.0 NE2 A:HIS108 4.3 25.3 1.0 ND1 A:HIS108 4.4 25.3 1.0 CD2 A:HIS108 4.4 25.9 1.0 CG A:HIS108 4.4 25.3 1.0 C5 A:74I804 4.5 30.7 1.0 C6N A:NAD801 4.6 27.6 1.0 CG A:GLU195 4.6 21.7 1.0 O A:HOH907 4.7 26.0 1.0 N1N A:NAD801 4.8 26.9 1.0 C5N A:NAD801 4.8 27.9 1.0 C2D A:NAD801 5.0 26.0 1.0

F.Trottmann, K.Ishida, M.Ishida-Ito, H.Kries, M.Groll, C.Hertweck. Pathogenic Bacteria Remodel Central Metabolic Enzyme to Build A Cyclopropanol Warhead. Nat.Chem. V. 14 884 2022.
ISSN: ESSN 1755-4349
PubMed: 35906404
DOI: 10.1038/S41557-022-01005-Z