Magnesium in PDB 4kpx: Hin Glmu Bound to WG766

All present enzymatic activity of Hin Glmu Bound to WG766:
2.3.1.157; 2.7.7.23;

The structure of Hin Glmu Bound to WG766, PDB code: 4kpx 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)	31.04 / 2.21
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	108.190, 108.190, 325.870, 90.00, 90.00, 120.00
R / Rfree (%)	18.5 / 22.7

The binding sites of Magnesium atom in the Hin Glmu Bound to WG766 (pdb code 4kpx). 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 WG766, PDB code: 4kpx:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Hin Glmu Bound to WG766


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 WG766 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg507 b:21.6 occ:0.33 OD1 A:ASP406 2.0 19.0 1.0 O A:HOH605 2.2 18.2 1.0 CG A:ASP406 3.0 17.1 1.0 OD2 A:ASP406 3.4 18.4 1.0 MG A:MG508 3.9 21.6 0.3 CB A:ASP406 4.3 13.7 1.0 O A:HOH636 4.4 23.2 1.0 O A:HOH608 4.4 21.1 1.0 O A:GLY381 4.4 19.1 1.0 CA A:ASP406 4.9 13.9 1.0 CA A:GLY381 5.0 13.1 1.0

Magnesium binding site 2 out of 2 in the Hin Glmu Bound to WG766


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 WG766 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg508 b:21.6 occ:0.33 OD2 A:ASP406 2.0 18.4 1.0 O A:HOH603 2.1 17.3 1.0 CG A:ASP406 3.0 17.1 1.0 OD1 A:ASP406 3.5 19.0 1.0 NE2 A:GLN408 3.9 21.3 1.0 MG A:MG507 3.9 21.6 0.3 O A:ASP406 4.0 18.9 1.0 CB A:ASP406 4.2 13.7 1.0 O A:HOH608 4.8 21.1 1.0 C A:ASP406 4.9 18.6 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