Magnesium in PDB 4kpz: Hin Glmu Bound to A Small Molecule Fragment

All present enzymatic activity of Hin Glmu Bound to A Small Molecule Fragment:
2.3.1.157; 2.7.7.23;

The structure of Hin Glmu Bound to A Small Molecule Fragment, PDB code: 4kpz was solved by P.Doig, S.L.Kazmirski, P.A.Boriack-Sjodin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.68 / 2.09
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	108.751, 108.751, 327.488, 90.00, 90.00, 120.00
R / Rfree (%)	20 / 22.6

The binding sites of Magnesium atom in the Hin Glmu Bound to A Small Molecule Fragment (pdb code 4kpz). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Hin Glmu Bound to A Small Molecule Fragment, PDB code: 4kpz:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Hin Glmu Bound to A Small Molecule Fragment


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Hin Glmu Bound to A Small Molecule Fragment within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg508 b:30.8 occ:0.33 O A:HOH1009 2.1 26.6 1.0 OD1 A:ASP406 2.2 30.3 1.0 CG A:ASP406 3.3 29.2 1.0 OD2 A:ASP406 3.7 30.3 1.0 O A:HOH658 4.3 29.1 1.0 O A:HOH645 4.4 31.7 1.0 O A:GLY381 4.4 27.9 1.0 MG A:MG509 4.5 38.5 0.3 CB A:ASP406 4.5 29.0 1.0 CA A:GLY381 4.9 27.6 1.0 CA A:ASP406 5.0 28.8 1.0

Magnesium binding site 2 out of 2 in the Hin Glmu Bound to A Small Molecule Fragment


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Hin Glmu Bound to A Small Molecule Fragment within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg509 b:38.5 occ:0.33 O A:HOH610 2.1 24.6 1.0 OD2 A:ASP406 2.2 30.3 1.0 CG A:ASP406 3.2 29.2 1.0 OD1 A:ASP406 3.7 30.3 1.0 NE2 A:GLN408 3.8 32.1 1.0 O A:ASP406 4.1 29.4 1.0 CB A:ASP406 4.4 29.0 1.0 MG A:MG508 4.5 30.8 0.3 O A:HOH645 5.0 31.7 1.0

P.Doig, P.A.Boriack-Sjodin, J.Dumas, J.Hu, K.Itoh, K.Johnson, S.Kazmirski, T.Kinoshita, S.Kuroda, T.O.Sato, K.Sugimoto, K.Tohyama, H.Aoi, K.Wakamatsu, H.Wang. Rational Design of Inhibitors of the Bacterial Cell Wall Synthetic Enzyme Glmu Using Virtual Screening and Lead-Hopping. Bioorg.Med.Chem. 2014.
ISSN: ESSN 1464-3391
PubMed: 25262942
DOI: 10.1016/J.BMC.2014.08.017