Magnesium in PDB 4knx: Hin Glmu Bound to WG176

All present enzymatic activity of Hin Glmu Bound to WG176:
2.3.1.157; 2.7.7.23;

The structure of Hin Glmu Bound to WG176, PDB code: 4knx 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)	40.79 / 1.90
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	108.745, 108.745, 326.183, 90.00, 90.00, 120.00
R / Rfree (%)	20.5 / 21.7

The binding sites of Magnesium atom in the Hin Glmu Bound to WG176 (pdb code 4knx). 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 WG176, PDB code: 4knx:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Hin Glmu Bound to WG176


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 WG176 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg504 b:45.5 occ:0.33 O A:HOH623 2.1 39.0 1.0 OD2 A:ASP406 2.2 38.3 1.0 CG A:ASP406 3.2 37.0 1.0 OD1 A:ASP406 3.7 38.0 1.0 O A:HOH906 3.9 58.9 1.0 NE2 A:GLN408 3.9 40.0 1.0 O A:ASP406 4.1 37.0 1.0 CB A:ASP406 4.3 36.5 1.0 MG A:MG505 4.4 44.2 0.3 O A:HOH678 5.0 40.8 1.0

Magnesium binding site 2 out of 2 in the Hin Glmu Bound to WG176


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 WG176 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg505 b:44.2 occ:0.33 O A:HOH629 2.1 34.4 1.0 OD1 A:ASP406 2.2 38.0 1.0 CG A:ASP406 3.3 37.0 1.0 OD2 A:ASP406 3.7 38.3 1.0 O A:HOH650 4.3 38.6 1.0 MG A:MG504 4.4 45.5 0.3 O A:GLY381 4.4 35.3 1.0 O A:HOH678 4.4 40.8 1.0 CB A:ASP406 4.6 36.5 1.0 CA A:GLY381 4.9 35.0 1.0 CA A:ASP406 5.0 36.4 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