Bromine in PDB 4yrn: Crystal Structure of T. Cruzi Histidyl-Trna Synthetase in Complex with 6-Bromopyridin-3-Amine (Chem 475)

All present enzymatic activity of Crystal Structure of T. Cruzi Histidyl-Trna Synthetase in Complex with 6-Bromopyridin-3-Amine (Chem 475):
6.1.1.21;

The structure of Crystal Structure of T. Cruzi Histidyl-Trna Synthetase in Complex with 6-Bromopyridin-3-Amine (Chem 475), PDB code: 4yrn was solved by C.-Y.Koh, W.G.J.Hol, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.20
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	90.245, 119.221, 94.232, 90.00, 91.28, 90.00
R / Rfree (%)	20.5 / 24

The binding sites of Bromine atom in the Crystal Structure of T. Cruzi Histidyl-Trna Synthetase in Complex with 6-Bromopyridin-3-Amine (Chem 475) (pdb code 4yrn). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of T. Cruzi Histidyl-Trna Synthetase in Complex with 6-Bromopyridin-3-Amine (Chem 475), PDB code: 4yrn:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of T. Cruzi Histidyl-Trna Synthetase in Complex with 6-Bromopyridin-3-Amine (Chem 475)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of T. Cruzi Histidyl-Trna Synthetase in Complex with 6-Bromopyridin-3-Amine (Chem 475) within 5.0Å range: probe atom residue distance (Å) B Occ A:Br502 b:29.1 occ:1.00 BR A:4JN502 0.0 29.1 1.0 C3 A:4JN502 1.9 26.0 1.0 N1 A:4JN502 2.8 25.9 1.0 C2 A:4JN502 2.8 24.9 1.0 C A:GLU167 3.5 29.0 1.0 O A:GLU167 3.6 29.5 1.0 NE A:ARG156 3.6 39.3 1.0 N A:GLU167 3.7 35.0 1.0 N A:HIS168 3.8 26.7 1.0 O A:ARG165 3.8 47.5 1.0 CG A:HIS168 3.8 24.8 1.0 CB A:HIS168 3.8 24.9 1.0 CA A:GLU167 3.9 31.4 1.0 CZ A:ARG156 4.0 40.7 1.0 C4 A:4JN502 4.0 26.0 1.0 C A:ARG166 4.0 38.6 1.0 CB A:ARG165 4.0 48.4 1.0 CD2 A:HIS168 4.1 25.3 1.0 C A:ARG165 4.1 47.4 1.0 C1 A:4JN502 4.1 24.3 1.0 CD A:ARG156 4.1 38.3 1.0 NH2 A:ARG156 4.2 41.7 1.0 ND1 A:HIS168 4.3 24.6 1.0 CA A:HIS168 4.4 24.8 1.0 N A:ARG166 4.4 44.5 1.0 O A:ARG166 4.5 37.9 1.0 CA A:ARG166 4.5 42.9 1.0 CG A:ARG156 4.5 37.3 1.0 C A:4JN502 4.6 24.9 1.0 NH1 A:ARG156 4.7 41.0 1.0 NE2 A:HIS168 4.7 24.9 1.0 CA A:ARG165 4.8 49.8 1.0 CE1 A:HIS168 4.8 24.5 1.0 NE A:ARG165 4.9 50.6 1.0 O A:CYS154 5.0 21.8 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of T. Cruzi Histidyl-Trna Synthetase in Complex with 6-Bromopyridin-3-Amine (Chem 475)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of T. Cruzi Histidyl-Trna Synthetase in Complex with 6-Bromopyridin-3-Amine (Chem 475) within 5.0Å range: probe atom residue distance (Å) B Occ B:Br502 b:27.7 occ:1.00 BR B:4JN502 0.0 27.7 1.0 C3 B:4JN502 1.9 28.1 1.0 N1 B:4JN502 2.8 26.7 1.0 C2 B:4JN502 2.8 27.1 1.0 C B:GLU167 3.5 26.6 1.0 O B:GLU167 3.5 27.3 1.0 N B:GLU167 3.7 31.5 1.0 NE B:ARG156 3.7 41.9 1.0 N B:HIS168 3.8 24.5 1.0 O B:ARG165 3.8 41.2 1.0 CG B:HIS168 3.8 22.1 1.0 CB B:HIS168 3.8 22.7 1.0 CA B:GLU167 3.9 28.5 1.0 C B:ARG166 4.0 34.2 1.0 C4 B:4JN502 4.0 27.5 1.0 CZ B:ARG156 4.1 42.0 1.0 CB B:ARG165 4.1 44.0 1.0 CD2 B:HIS168 4.1 22.0 1.0 C1 B:4JN502 4.1 27.4 1.0 C B:ARG165 4.1 41.7 1.0 CD B:ARG156 4.2 41.1 1.0 NH1 B:ARG156 4.3 42.8 1.0 ND1 B:HIS168 4.3 21.9 1.0 CA B:HIS168 4.4 22.9 1.0 O B:ARG166 4.4 33.6 1.0 N B:ARG166 4.5 39.4 1.0 CA B:ARG166 4.5 38.1 1.0 CG B:ARG156 4.5 42.0 1.0 C B:4JN502 4.6 27.1 1.0 NE2 B:HIS168 4.7 21.7 1.0 NH2 B:ARG156 4.8 41.3 1.0 CE1 B:HIS168 4.8 21.4 1.0 CA B:ARG165 4.8 44.4 1.0 O B:CYS154 5.0 21.4 1.0

C.Y.Koh, L.K.Siddaramaiah, R.M.Ranade, J.Nguyen, T.Jian, Z.Zhang, J.R.Gillespie, F.S.Buckner, C.L.Verlinde, E.Fan, W.G.Hol. A Binding Hotspot in Trypanosoma Cruzi Histidyl-Trna Synthetase Revealed By Fragment-Based Crystallographic Cocktail Screens. Acta Crystallogr. D Biol. V. 71 1684 2015CRYSTALLOGR..
ISSN: ESSN 1399-0047
PubMed: 26249349
DOI: 10.1107/S1399004715007683