Bromine in PDB 4yri: Crystal Structure of T. Cruzi Histidyl-Trna Synthetase in Complex with 1-(3-Bromophenyl)Methanamine (Chem 166)

All present enzymatic activity of Crystal Structure of T. Cruzi Histidyl-Trna Synthetase in Complex with 1-(3-Bromophenyl)Methanamine (Chem 166):
6.1.1.21;

The structure of Crystal Structure of T. Cruzi Histidyl-Trna Synthetase in Complex with 1-(3-Bromophenyl)Methanamine (Chem 166), PDB code: 4yri 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 / 2.00
Space group	I 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	64.382, 118.685, 66.108, 90.00, 92.68, 90.00
R / Rfree (%)	19 / 22.8

The binding sites of Bromine atom in the Crystal Structure of T. Cruzi Histidyl-Trna Synthetase in Complex with 1-(3-Bromophenyl)Methanamine (Chem 166) (pdb code 4yri). 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 1-(3-Bromophenyl)Methanamine (Chem 166), PDB code: 4yri:
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 1-(3-Bromophenyl)Methanamine (Chem 166)


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 1-(3-Bromophenyl)Methanamine (Chem 166) within 5.0Å range: probe atom residue distance (Å) B Occ A:Br502 b:26.9 occ:0.70 BR A:4JH502 0.0 26.9 0.7 C1 A:4JH502 1.1 30.5 0.3 C A:4JH502 1.2 29.4 0.3 C6 A:4JH502 1.3 32.6 0.3 N A:4JH502 1.4 28.6 0.3 C5 A:4JH502 1.9 27.0 0.7 C2 A:4JH502 2.5 31.4 0.3 C5 A:4JH502 2.7 33.8 0.3 C4 A:4JH502 2.8 26.2 0.7 C6 A:4JH502 2.8 27.0 0.7 C3 A:4JH502 3.4 32.5 0.3 C A:GLU167 3.5 24.8 1.0 O A:GLU167 3.5 24.8 1.0 C4 A:4JH502 3.5 33.3 0.3 NE A:ARG156 3.6 39.6 1.0 N A:GLU167 3.8 27.8 1.0 N A:HIS168 3.9 23.5 1.0 O A:ARG165 3.9 36.3 1.0 CG A:HIS168 3.9 25.2 1.0 CB A:HIS168 3.9 24.2 1.0 CA A:GLU167 3.9 25.6 1.0 CZ A:ARG156 4.0 40.5 1.0 CD A:ARG156 4.0 38.4 1.0 C A:ARG166 4.0 30.1 1.0 CD2 A:HIS168 4.1 25.7 1.0 BR A:4JH502 4.1 39.3 0.3 NH2 A:ARG165 4.1 43.0 1.0 C3 A:4JH502 4.1 27.3 0.7 C1 A:4JH502 4.2 27.8 0.7 CB A:ARG165 4.2 39.3 1.0 C A:ARG165 4.2 36.8 1.0 NH2 A:ARG156 4.3 41.8 1.0 CZ A:ARG165 4.4 44.4 1.0 CG A:ARG156 4.4 37.7 1.0 O A:ARG166 4.4 29.2 1.0 ND1 A:HIS168 4.5 25.7 1.0 CA A:HIS168 4.5 22.9 1.0 O1 A:GOL503 4.5 23.2 0.5 CA A:ARG166 4.5 32.8 1.0 N A:ARG166 4.5 34.1 1.0 C2 A:4JH502 4.6 26.8 0.7 NH1 A:ARG156 4.7 40.5 1.0 NE2 A:HIS168 4.7 26.3 1.0 NH1 A:ARG165 4.8 45.7 1.0 NE A:ARG165 4.8 43.6 1.0 O2 A:GOL503 4.8 23.8 0.5 CE1 A:HIS168 4.9 25.9 1.0 CA A:ARG165 5.0 39.1 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of T. Cruzi Histidyl-Trna Synthetase in Complex with 1-(3-Bromophenyl)Methanamine (Chem 166)


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 1-(3-Bromophenyl)Methanamine (Chem 166) within 5.0Å range: probe atom residue distance (Å) B Occ A:Br502 b:39.3 occ:0.30 BR A:4JH502 0.0 39.3 0.3 C3 A:4JH502 0.3 27.3 0.7 C4 A:4JH502 1.3 26.2 0.7 C2 A:4JH502 1.7 26.8 0.7 C5 A:4JH502 1.9 33.8 0.3 C5 A:4JH502 2.4 27.0 0.7 C1 A:4JH502 2.7 27.8 0.7 C6 A:4JH502 2.8 32.6 0.3 C4 A:4JH502 2.8 33.3 0.3 C6 A:4JH502 2.9 27.0 0.7 O A:TRP155 3.1 30.5 1.0 C A:TRP155 3.2 30.6 1.0 N A:TRP155 3.4 26.0 1.0 NE2 A:HIS168 3.5 26.3 1.0 CD2 A:HIS168 3.6 25.7 1.0 C A:CYS154 3.6 24.1 1.0 O A:PRO125 3.6 23.1 1.0 CA A:TRP155 3.7 28.3 1.0 N A:ARG156 3.8 33.2 1.0 O A:CYS154 3.8 24.0 1.0 O A:HOH641 3.8 26.3 1.0 CB A:ARG156 4.0 36.8 1.0 CB A:CYS154 4.0 22.1 1.0 C A:4JH502 4.0 29.4 0.7 BR A:4JH502 4.1 26.9 0.7 C3 A:4JH502 4.1 32.5 0.3 C1 A:4JH502 4.1 30.5 0.3 C A:PRO125 4.4 23.5 1.0 CA A:ARG156 4.4 36.2 1.0 CA A:CYS154 4.4 22.2 1.0 CA A:PRO125 4.4 25.2 1.0 CE1 A:HIS168 4.5 25.9 1.0 CG A:ARG156 4.5 37.7 1.0 CD A:ARG156 4.6 38.4 1.0 C2 A:4JH502 4.6 31.4 0.3 CG A:HIS168 4.6 25.2 1.0 O A:HOH655 4.7 37.2 1.0 O A:HOH697 4.8 41.2 1.0 O A:ARG166 4.9 29.2 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