Bromine in PDB 4yrg: Crystal Structure of T. Cruzi Histidyl-Trna Synthetase in Complex with (6-Bromopyridin-2-Yl)Methanol (Chem 149)

All present enzymatic activity of Crystal Structure of T. Cruzi Histidyl-Trna Synthetase in Complex with (6-Bromopyridin-2-Yl)Methanol (Chem 149):
6.1.1.21;

The structure of Crystal Structure of T. Cruzi Histidyl-Trna Synthetase in Complex with (6-Bromopyridin-2-Yl)Methanol (Chem 149), PDB code: 4yrg 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 / 2.15
Space group	I 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	64.603, 119.447, 66.136, 90.00, 92.56, 90.00
R / Rfree (%)	19.9 / 23.7

The binding sites of Bromine atom in the Crystal Structure of T. Cruzi Histidyl-Trna Synthetase in Complex with (6-Bromopyridin-2-Yl)Methanol (Chem 149) (pdb code 4yrg). 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-2-Yl)Methanol (Chem 149), PDB code: 4yrg:
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-2-Yl)Methanol (Chem 149)


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-2-Yl)Methanol (Chem 149) within 5.0Å range: probe atom residue distance (Å) B Occ A:Br502 b:44.9 occ:0.60 BR A:4HU502 0.0 44.9 0.6 C3 A:4HU502 0.4 43.2 0.4 C2 A:4HU502 1.1 42.9 0.4 C4 A:4HU502 1.4 43.9 0.4 C5 A:4HU502 1.9 44.4 0.6 C1 A:4HU502 2.0 43.0 0.4 C5 A:4HU502 2.2 45.7 0.4 N A:4HU502 2.4 45.0 0.4 N A:4HU502 2.8 43.8 0.6 C4 A:4HU502 2.8 43.0 0.6 C A:4HU502 3.4 43.5 0.4 C A:GLU167 3.5 34.5 1.0 NE A:ARG156 3.5 56.7 1.0 O A:GLU167 3.5 34.0 1.0 O A:ARG165 3.6 57.0 1.0 N A:GLU167 3.8 40.1 1.0 N A:HIS168 3.8 32.5 1.0 CB A:HIS168 3.8 33.4 1.0 CG A:HIS168 3.8 34.7 1.0 CZ A:ARG156 3.9 58.3 1.0 CA A:GLU167 3.9 36.5 1.0 BR A:4HU502 4.0 52.1 0.4 CD2 A:HIS168 4.0 35.2 1.0 NH2 A:ARG156 4.0 58.6 1.0 C1 A:4HU502 4.0 43.5 0.6 C A:ARG165 4.0 57.3 1.0 CB A:ARG165 4.1 61.2 1.0 C A:ARG166 4.1 44.2 1.0 O A:4HU502 4.1 43.2 0.4 CD A:ARG156 4.1 55.6 1.0 C3 A:4HU502 4.1 43.9 0.6 CG A:ARG156 4.4 54.3 1.0 ND1 A:HIS168 4.4 35.6 1.0 CA A:HIS168 4.4 31.5 1.0 O A:ARG166 4.5 42.9 1.0 N A:ARG166 4.5 51.9 1.0 CA A:ARG166 4.6 49.5 1.0 C2 A:4HU502 4.6 43.4 0.6 NE2 A:HIS168 4.7 35.6 1.0 CA A:ARG165 4.7 61.1 1.0 NH1 A:ARG156 4.8 59.2 1.0 CE1 A:HIS168 4.9 35.6 1.0 O A:CYS154 4.9 36.2 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of T. Cruzi Histidyl-Trna Synthetase in Complex with (6-Bromopyridin-2-Yl)Methanol (Chem 149)


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-2-Yl)Methanol (Chem 149) within 5.0Å range: probe atom residue distance (Å) B Occ A:Br502 b:52.1 occ:0.40 BR A:4HU502 0.0 52.1 0.4 C3 A:4HU502 0.1 43.9 0.6 C4 A:4HU502 1.3 43.0 0.6 C2 A:4HU502 1.4 43.4 0.6 C5 A:4HU502 1.9 45.7 0.4 C5 A:4HU502 2.2 44.4 0.6 C1 A:4HU502 2.3 43.5 0.6 N A:4HU502 2.7 43.8 0.6 N A:4HU502 2.8 45.0 0.4 C4 A:4HU502 2.8 43.9 0.4 O A:TRP155 3.2 45.4 1.0 C A:TRP155 3.5 44.6 1.0 NE2 A:HIS168 3.6 35.6 1.0 O A:PRO125 3.6 34.7 1.0 O A:HOH635 3.7 40.6 1.0 N A:TRP155 3.7 37.4 1.0 CD2 A:HIS168 3.7 35.2 1.0 C A:4HU502 3.8 43.9 0.6 C A:CYS154 3.9 34.8 1.0 O A:CYS154 4.0 36.2 1.0 CA A:TRP155 4.0 40.9 1.0 BR A:4HU502 4.0 44.9 0.6 C1 A:4HU502 4.0 43.0 0.4 CB A:ARG156 4.1 53.4 1.0 C3 A:4HU502 4.1 43.2 0.4 N A:ARG156 4.2 48.3 1.0 CB A:CYS154 4.2 31.4 1.0 O A:4HU502 4.2 43.4 0.6 CG A:ARG156 4.3 54.3 1.0 CD A:ARG156 4.3 55.6 1.0 C A:PRO125 4.4 34.4 1.0 CE1 A:HIS168 4.5 35.6 1.0 CA A:PRO125 4.5 36.6 1.0 C2 A:4HU502 4.6 42.9 0.4 CA A:CYS154 4.7 32.2 1.0 CA A:ARG156 4.7 52.8 1.0 CG A:HIS168 4.7 34.7 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