Bromine in PDB 9r0q: Paraoxonase-1 in Complex with Terbium(III) and 2-Hydroxyquinoline

All present enzymatic activity of Paraoxonase-1 in Complex with Terbium(III) and 2-Hydroxyquinoline:
3.1.1.2; 3.1.1.81; 3.1.8.1;

The structure of Paraoxonase-1 in Complex with Terbium(III) and 2-Hydroxyquinoline, PDB code: 9r0q was solved by J.Smerkolj, M.Pavsic, M.Golicnik, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.82 / 2.35
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	98.064, 98.064, 138.877, 90, 90, 90
R / Rfree (%)	19 / 22.9

The structure of Paraoxonase-1 in Complex with Terbium(III) and 2-Hydroxyquinoline also contains other interesting chemical elements:

Calcium	(Ca)	2 atoms
Terbium	(Tb)	2 atoms

The binding sites of Bromine atom in the Paraoxonase-1 in Complex with Terbium(III) and 2-Hydroxyquinoline (pdb code 9r0q). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Paraoxonase-1 in Complex with Terbium(III) and 2-Hydroxyquinoline, PDB code: 9r0q:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Paraoxonase-1 in Complex with Terbium(III) and 2-Hydroxyquinoline


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Paraoxonase-1 in Complex with Terbium(III) and 2-Hydroxyquinoline within 5.0Å range: probe atom residue distance (Å) B Occ A:Br407 b:59.1 occ:0.57 O A:HOH522 3.1 43.6 1.0 N A:GLY301 3.1 39.3 1.0 NE A:ARG290 3.5 67.7 1.0 CB A:ASN287 3.7 55.7 1.0 CA A:GLY301 3.8 39.5 1.0 N A:ASN287 3.8 45.2 1.0 CD A:PRO286 3.9 42.8 1.0 NH2 A:ARG290 3.9 67.2 1.0 CB A:PRO286 4.0 47.9 1.0 CG A:PRO286 4.0 50.7 1.0 C A:PRO300 4.1 40.4 1.0 CA A:PRO300 4.1 49.4 1.0 CZ A:ARG290 4.2 66.1 1.0 CA A:ASN287 4.3 50.4 1.0 CD A:ARG290 4.5 61.1 1.0 C A:GLY301 4.5 44.5 1.0 N A:PRO286 4.6 47.2 1.0 C A:PRO286 4.6 46.7 1.0 CB A:ARG290 4.6 53.7 1.0 O A:ASN287 4.6 46.3 1.0 CA A:PRO286 4.6 48.3 1.0 CB A:PRO300 4.7 48.1 1.0 O A:HOH534 4.8 43.8 1.0 CG A:ASN287 4.9 56.9 1.0 CG A:ARG290 4.9 51.9 1.0 O A:GLY301 4.9 40.8 1.0

Bromine binding site 2 out of 2 in the Paraoxonase-1 in Complex with Terbium(III) and 2-Hydroxyquinoline


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Paraoxonase-1 in Complex with Terbium(III) and 2-Hydroxyquinoline within 5.0Å range: probe atom residue distance (Å) B Occ A:Br408 b:65.1 occ:0.70 N A:ILE187 3.3 51.6 1.0 N A:ASP188 3.5 56.1 1.0 CD1 A:PHE186 3.9 56.0 1.0 CB A:PHE186 4.0 52.7 1.0 CB A:ASP188 4.0 67.2 1.0 CA A:ILE187 4.1 50.3 1.0 CB A:ILE187 4.1 45.3 1.0 CA A:PHE186 4.2 50.7 1.0 CD1 A:LEU191 4.2 63.5 1.0 C A:PHE186 4.2 50.0 1.0 C A:ILE187 4.3 53.0 1.0 CA A:ASP188 4.3 61.2 1.0 CG A:PHE186 4.5 53.4 1.0 CG1 A:ILE187 4.8 48.3 1.0 CE1 A:PHE186 5.0 53.0 1.0

J.Smerkolj, M.Bahun, N.Poklar Ulrih, A.Bavec, M.Pavsic, M.Golicnik. Intramolecular Sensitization and Structure of A TB3+/2-Hydroxyquinoline Conjugate in the Paraoxonase 1 Active Site Dalton Trans 2025.
ISSN: ESSN 1477-9234
DOI: 10.1039/D5DT01484K