Bromine 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:

Magnesium

(Mg)

2 atoms

The binding sites of Bromine atom in the Trypanothione Reductase (pdb code 5smj). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Trypanothione Reductase, PDB code: 5smj:

Bromine binding site 1 out of 1 in the Trypanothione Reductase


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Trypanothione Reductase within 5.0Å range: probe atom residue distance (Å) B Occ B:Br506 b:83.6 occ:0.70 NH2 B:ARG235 3.4 24.1 1.0 N B:ASN224 3.4 30.2 1.0 N B:LEU225 3.4 23.6 1.0 CB B:ASN223 3.6 39.9 1.0 NE B:ARG228 3.6 44.5 0.7 O B:LEU225 3.7 24.5 1.0 NH2 B:ARG228 3.7 43.9 0.7 CB B:ASN224 3.9 39.6 1.0 CB B:LEU225 4.0 28.2 1.0 CA B:ASN224 4.0 32.4 1.0 C B:ASN224 4.1 28.1 1.0 CZ B:ARG228 4.2 44.2 0.7 CA B:LEU225 4.2 24.2 1.0 C B:ASN223 4.3 32.3 1.0 C B:LEU225 4.4 22.7 1.0 CG B:ARG228 4.5 40.3 0.7 CA B:ASN223 4.5 33.1 1.0 CZ B:ARG235 4.6 26.1 1.0 CG B:ASN223 4.6 43.9 1.0 CD B:ARG228 4.7 42.5 0.7 CG B:ARG228 4.8 29.0 0.3 CE2 B:TYR221 4.9 37.5 1.0 NH1 B:ARG235 5.0 25.5 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