Magnesium in PDB 8ccl: Crystal Structure of Mycobacterium Smegmatis Thioredoxin Reductase in Complex with Fragment F2X-Entry A09

The structure of Crystal Structure of Mycobacterium Smegmatis Thioredoxin Reductase in Complex with Fragment F2X-Entry A09, PDB code: 8ccl 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)	46.88 / 1.85
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	67.89, 67.89, 155.4, 90, 90, 120
R / Rfree (%)	19.6 / 23.2

The binding sites of Magnesium atom in the Crystal Structure of Mycobacterium Smegmatis Thioredoxin Reductase in Complex with Fragment F2X-Entry A09 (pdb code 8ccl). 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 Fragment F2X-Entry A09, PDB code: 8ccl:
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 Fragment F2X-Entry A09


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 A09 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg406 b:35.3 occ:1.00 O A:HOH562 2.1 32.6 1.0 O A:HOH585 2.4 48.8 1.0 O A:HOH554 3.3 28.3 1.0 O A:GLY43 3.3 29.4 1.0 C A:GLY43 3.4 26.9 1.0 N A:ALA44 3.9 22.8 1.0 CA A:GLY43 3.9 26.9 1.0 O3B A:FAD401 3.9 23.6 1.0 C3B A:FAD401 4.0 22.8 1.0 O A:GLN40 4.1 32.4 1.0 CA A:ALA44 4.1 22.4 1.0 NH2 A:ARG245 4.2 29.9 1.0 N A:GLY43 4.4 26.4 1.0 O2B A:FAD401 4.4 26.5 1.0 CG2 A:THR47 4.5 44.9 1.0 C2B A:FAD401 4.7 28.1 1.0 CZ A:ARG245 5.0 29.2 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of Mycobacterium Smegmatis Thioredoxin Reductase in Complex with Fragment F2X-Entry A09


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 Fragment F2X-Entry A09 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg407 b:54.5 occ:1.00 O A:HOH612 3.6 42.6 1.0 N7A A:FAD401 3.8 24.8 1.0 C8A A:FAD401 3.9 23.3 1.0 O2B A:FAD401 3.9 26.5 1.0 O A:HOH639 4.0 49.6 1.0 CD A:ARG245 4.1 25.9 1.0 NE A:ARG245 4.2 27.1 1.0 O A:HOH609 4.3 45.7 1.0 C5A A:FAD401 4.3 22.7 1.0 N9A A:FAD401 4.4 22.3 1.0 C2B A:FAD401 4.5 28.1 1.0 O A:HOH607 4.6 31.7 1.0 C4A A:FAD401 4.6 24.9 1.0 O A:HOH585 4.8 48.8 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.