Chlorine 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:

Magnesium

(Mg)

2 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Mycobacterium Smegmatis Thioredoxin Reductase in Complex with Compound 2-06, PDB code: 8ccm:
Jump to Chlorine binding site number: 1; 2;

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl408 b:73.1 occ:1.00 O A:HOH543 3.6 36.2 1.0 O A:GLY251 3.8 43.9 1.0 C A:GLY251 3.9 41.4 1.0 O A:HOH501 3.9 58.5 1.0 CA A:GLY251 4.1 39.8 1.0 O A:HOH626 4.2 43.7 1.0 N A:GLN252 4.5 35.6 1.0 O A:VAL253 4.6 39.0 1.0 N A:GLY251 4.6 42.0 1.0 C A:GLN252 4.7 35.1 1.0 C A:VAL253 4.8 37.5 1.0 O A:GLN252 4.8 34.7 1.0 CA A:GLU254 4.9 36.0 1.0 CA A:GLN252 4.9 39.3 0.3 N A:GLU254 4.9 35.3 1.0 CA A:GLN252 4.9 39.4 0.7 O A:HOH553 5.0 40.0 1.0 O A:HOH556 5.0 49.0 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl409 b:73.3 occ:1.00 CG A:GLN252 4.5 38.7 0.3 NE2 A:GLN252 4.6 36.5 0.3 O A:GLY251 4.6 43.9 1.0 O A:HOH575 4.7 41.7 1.0 CG A:GLN252 4.7 38.9 0.7 C A:GLY251 4.9 41.4 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.