Magnesium in PDB 5smj: Trypanothione Reductase

All present enzymatic activity of Trypanothione Reductase:
1.8.1.12;

The structure of Trypanothione Reductase, PDB code: 5smj was solved by A.Fiorillo, A.Ilari, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	78.19 / 1.65
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	80.56, 108.921, 111.95, 90, 90, 90
R / Rfree (%)	19.3 / 21.8

The structure of Trypanothione Reductase also contains other interesting chemical elements:

Bromine

(Br)

1 atom

The binding sites of Magnesium atom in the Trypanothione Reductase (pdb code 5smj). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Trypanothione Reductase, PDB code: 5smj:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Trypanothione Reductase


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Trypanothione Reductase within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg509 b:38.0 occ:1.00 O A:PHE114 2.1 35.4 1.0 O A:THR117 2.2 37.2 1.0 O A:LEU120 2.3 36.2 1.0 C A:PHE114 3.3 32.3 1.0 C A:LEU120 3.4 34.5 1.0 C A:THR117 3.4 44.1 1.0 N A:LEU120 3.8 40.3 1.0 N A:THR117 3.9 46.8 1.0 CA A:LEU120 4.0 37.0 1.0 OD1 A:ASP121 4.0 53.0 1.0 OD2 A:ASP121 4.1 46.5 1.0 CA A:THR117 4.2 45.2 1.0 O A:ASN115 4.2 41.5 1.0 N A:ASN115 4.2 36.4 1.0 CB A:LEU120 4.2 34.5 1.0 CA A:ASN115 4.2 38.0 1.0 C A:ASN115 4.2 39.8 1.0 CA A:PHE114 4.2 28.9 1.0 CG A:ASP121 4.3 46.5 1.0 N A:ASP121 4.4 35.1 1.0 N A:GLU118 4.4 46.4 1.0 N A:GLY119 4.5 39.6 1.0 CA A:GLU118 4.6 47.9 1.0 CB A:THR117 4.6 46.9 1.0 CA A:ASP121 4.7 39.3 1.0 O A:HOH758 4.7 32.8 1.0 C A:GLU118 4.7 41.5 1.0 N A:ASP116 4.8 41.0 1.0 CB A:PHE114 4.9 29.4 1.0 C A:ASP116 4.9 41.1 1.0 C A:GLY119 5.0 45.8 1.0

Magnesium binding site 2 out of 2 in the Trypanothione Reductase


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Trypanothione Reductase within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg507 b:26.5 occ:1.00 O B:THR117 2.1 28.0 1.0 O B:HOH734 2.1 35.4 1.0 O B:PHE114 2.2 31.0 1.0 O B:LEU120 2.3 27.2 1.0 O B:HOH647 2.4 30.6 1.0 C B:THR117 3.2 34.1 1.0 C B:LEU120 3.4 27.3 1.0 C B:PHE114 3.5 35.8 1.0 N B:LEU120 3.9 30.1 1.0 N B:GLU118 4.0 31.3 1.0 OD1 B:ASP121 4.0 39.7 1.0 N B:THR117 4.1 35.0 1.0 CA B:GLU118 4.1 35.8 1.0 CA B:LEU120 4.1 29.0 1.0 O B:ASN115 4.2 39.4 1.0 CA B:THR117 4.2 33.9 1.0 CA B:PHE114 4.3 30.0 1.0 C B:ASN115 4.3 37.5 1.0 N B:ASP121 4.3 25.8 1.0 CB B:LEU120 4.4 32.4 1.0 N B:ASN115 4.4 33.4 1.0 C B:GLU118 4.5 34.0 1.0 N B:GLY119 4.5 34.0 1.0 CA B:ASP121 4.5 24.2 1.0 CA B:ASN115 4.6 37.8 1.0 CB B:THR117 4.7 33.1 1.0 CG B:ASP121 4.7 36.9 1.0 N B:ASP116 4.8 35.5 1.0 CB B:PHE114 4.9 29.0 1.0

A.Fiorillo, G.Colotti, C.Exertier, A.Liuzzi, F.Seghetti, A.Salerno, J.Caciolla, A.Ilari. Innovative Approach For A Classic Target: Fragment Screening on Trypanothione Reductase Reveals New Opportunities For Drug Design. Front Mol Biosci V. 9 00882 2022.
ISSN: ESSN 2296-889X
PubMed: 35860359
DOI: 10.3389/FMOLB.2022.900882