Magnesium in PDB 2a87: Crystal Structure of M. Tuberculosis Thioredoxin Reductase

All present enzymatic activity of Crystal Structure of M. Tuberculosis Thioredoxin Reductase:
1.8.1.9;

The structure of Crystal Structure of M. Tuberculosis Thioredoxin Reductase, PDB code: 2a87 was solved by M.Akif, K.Suhre, C.Verma, S.C.Mande, Tb Structural Genomics Consortium(Tbsgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.00 / 3.00
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	107.400, 107.400, 118.200, 90.00, 90.00, 90.00
R / Rfree (%)	21.1 / 29.1

The binding sites of Magnesium atom in the Crystal Structure of M. Tuberculosis Thioredoxin Reductase (pdb code 2a87). 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 M. Tuberculosis Thioredoxin Reductase, PDB code: 2a87:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Crystal Structure of M. Tuberculosis Thioredoxin Reductase


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 M. Tuberculosis Thioredoxin Reductase within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg336 b:75.3 occ:1.00 ND1 A:HIS250 2.6 55.6 1.0 C1D A:NAP381 2.7 71.1 0.5 O4D A:NAP381 3.0 85.1 0.5 CE1 A:HIS250 3.1 58.1 1.0 O2D A:NAP381 3.3 70.1 0.5 NH2 A:ARG295 3.4 83.3 1.0 C2D A:NAP381 3.6 71.4 0.5 C6N A:NAP381 3.7 70.8 0.5 N1N A:NAP381 3.7 68.1 0.5 CA A:GLY249 3.8 69.4 1.0 CG A:HIS250 3.9 51.9 1.0 C4D A:NAP381 3.9 80.7 0.5 NE A:ARG295 3.9 67.0 1.0 OG A:SER166 4.0 66.3 1.0 C A:GLY249 4.0 69.3 1.0 N A:HIS250 4.0 68.8 1.0 CZ A:ARG295 4.1 97.5 1.0 C3D A:NAP381 4.2 81.2 0.5 NE2 A:HIS250 4.4 60.8 1.0 O3D A:NAP381 4.4 73.2 0.5 CB A:HIS250 4.5 64.1 1.0 CB A:SER166 4.5 62.9 1.0 O A:GLY249 4.7 70.1 1.0 N A:GLY249 4.7 70.0 1.0 O1N A:NAP381 4.7 70.4 0.5 CD2 A:HIS250 4.8 54.2 1.0 CA A:HIS250 4.9 68.7 1.0 C2N A:NAP381 5.0 69.5 0.5 C5N A:NAP381 5.0 70.6 0.5

Magnesium binding site 2 out of 2 in the Crystal Structure of M. Tuberculosis Thioredoxin Reductase


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 M. Tuberculosis Thioredoxin Reductase within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg336 b:59.3 occ:1.00 O4D B:NAP481 1.6 69.3 0.5 C1D B:NAP481 2.1 68.1 0.5 C4D B:NAP481 2.9 78.5 0.5 ND1 B:HIS250 2.9 64.2 1.0 N1N B:NAP481 2.9 73.2 0.5 NH2 B:ARG295 3.4 79.3 1.0 CE1 B:HIS250 3.4 83.2 1.0 C6N B:NAP481 3.4 65.3 0.5 C2D B:NAP481 3.4 71.8 0.5 C3D B:NAP481 3.6 79.5 0.5 O3D B:NAP481 3.7 63.8 0.5 C2N B:NAP481 3.9 73.6 0.5 O2D B:NAP481 4.0 80.3 0.5 CA B:GLY249 4.0 69.4 1.0 C5D B:NAP481 4.0 69.9 0.5 CG B:HIS250 4.1 52.9 1.0 CB B:SER166 4.2 62.5 1.0 N B:HIS250 4.2 68.5 1.0 NE B:ARG295 4.3 66.6 1.0 C B:GLY249 4.3 69.4 1.0 CZ B:ARG295 4.3 82.7 1.0 O1N B:NAP481 4.3 84.0 0.5 OG B:SER166 4.5 73.9 1.0 C5N B:NAP481 4.6 54.8 0.5 NE2 B:HIS250 4.7 70.8 1.0 CB B:HIS250 4.7 69.2 1.0 N B:GLY249 4.9 70.1 1.0 C3N B:NAP481 4.9 62.2 0.5 O5D B:NAP481 5.0 72.3 0.5 O B:GLY249 5.0 70.3 1.0

M.Akif, K.Suhre, C.Verma, S.C.Mande. Conformational Flexibility of Mycobacterium Tuberculosis Thioredoxin Reductase: Crystal Structure and Normal-Mode Analysis. Acta Crystallogr.,Sect.D V. 61 1603 2005.
ISSN: ISSN 0907-4449
PubMed: 16301794
DOI: 10.1107/S0907444905030519