Magnesium in PDB 8ccm: Crystal Structure of Mycobacterium Smegmatis Thioredoxin Reductase in Complex with Compound 2-06

The structure of Crystal Structure of Mycobacterium Smegmatis Thioredoxin Reductase in Complex with Compound 2-06, PDB code: 8ccm 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)	38.86 / 1.73
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	68.15, 68.15, 154.89, 90, 90, 120
R / Rfree (%)	20.1 / 22.4

The structure of Crystal Structure of Mycobacterium Smegmatis Thioredoxin Reductase in Complex with Compound 2-06 also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Magnesium atom in the Crystal Structure of Mycobacterium Smegmatis Thioredoxin Reductase in Complex with Compound 2-06 (pdb code 8ccm). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Crystal Structure of Mycobacterium Smegmatis Thioredoxin Reductase in Complex with Compound 2-06, PDB code: 8ccm:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Crystal Structure of Mycobacterium Smegmatis Thioredoxin Reductase in Complex with Compound 2-06


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 Compound 2-06 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg406 b:44.3 occ:1.00 O A:HOH590 2.4 34.5 1.0 O A:HOH528 3.2 31.1 1.0 O A:GLY43 3.3 30.9 1.0 C A:GLY43 3.4 31.6 1.0 N A:ALA44 3.8 24.5 1.0 CA A:GLY43 3.9 29.9 1.0 O3B A:FAD401 4.0 26.0 1.0 C3B A:FAD401 4.0 25.4 1.0 CA A:ALA44 4.1 26.4 1.0 O A:GLN40 4.1 35.9 1.0 NH2 A:ARG245 4.2 33.5 1.0 N A:GLY43 4.3 28.7 1.0 O2B A:FAD401 4.5 26.9 1.0 C2B A:FAD401 4.7 29.4 1.0 O1A A:FAD401 4.9 26.8 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of Mycobacterium Smegmatis Thioredoxin Reductase in Complex with Compound 2-06


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of Mycobacterium Smegmatis Thioredoxin Reductase in Complex with Compound 2-06 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg407 b:55.8 occ:1.00 O A:HOH657 3.5 52.1 1.0 N7A A:FAD401 3.7 26.5 1.0 C8A A:FAD401 3.9 27.3 1.0 CD A:ARG245 3.9 33.4 1.0 O A:HOH623 4.0 45.5 1.0 O A:HOH579 4.1 44.6 1.0 NE A:ARG245 4.2 32.2 1.0 C5A A:FAD401 4.2 27.9 1.0 O2B A:FAD401 4.2 26.9 1.0 O A:HOH631 4.3 31.5 1.0 N9A A:FAD401 4.5 27.6 1.0 C4A A:FAD401 4.7 27.0 1.0 C2B A:FAD401 4.8 29.4 1.0 C6A A:FAD401 4.9 30.6 1.0

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