Magnesium in PDB 8cck: Crystal Structure of Mycobacterium Smegmatis Thioredoxin Reductase in Complex with Fragment F2X-Entry H07

The structure of Crystal Structure of Mycobacterium Smegmatis Thioredoxin Reductase in Complex with Fragment F2X-Entry H07, PDB code: 8cck was solved by F.T.Fuesser, O.Koch, D.Kuemmel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.92 / 1.63
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	68.02, 68.02, 155.22, 90, 90, 120
R / Rfree (%)	21.4 / 24.2

The binding sites of Magnesium atom in the Crystal Structure of Mycobacterium Smegmatis Thioredoxin Reductase in Complex with Fragment F2X-Entry H07 (pdb code 8cck). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the Crystal Structure of Mycobacterium Smegmatis Thioredoxin Reductase in Complex with Fragment F2X-Entry H07, PDB code: 8cck:

Magnesium binding site 1 out of 1 in the Crystal Structure of Mycobacterium Smegmatis Thioredoxin Reductase in Complex with Fragment F2X-Entry H07


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 Mycobacterium Smegmatis Thioredoxin Reductase in Complex with Fragment F2X-Entry H07 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg404 b:39.7 occ:1.00 O A:HOH576 2.1 34.4 1.0 O A:HOH563 3.2 28.0 1.0 O A:GLY43 3.3 27.2 1.0 C A:GLY43 3.4 28.4 1.0 O A:HOH513 3.8 44.2 1.0 CA A:GLY43 3.9 23.9 1.0 N A:ALA44 3.9 21.1 1.0 O3B A:FAD401 4.0 25.4 1.0 C3B A:FAD401 4.1 26.2 1.0 O A:GLN40 4.1 27.1 1.0 CA A:ALA44 4.1 25.0 1.0 NH2 A:ARG245 4.2 30.4 1.0 N A:GLY43 4.3 24.1 1.0 CG2 A:THR47 4.4 54.2 1.0 O2B A:FAD401 4.5 23.6 1.0 C2B A:FAD401 4.7 22.5 1.0

F.T.Fuesser, P.Otten, A.Junker, D.Kuemmel, O.Koch. Fragment-Based Design of Mycobacterial Thioredoxin Reductase Inhibitors Based on Computational Exploration of A Huge Virtual Space To Be Published.