Bromine in PDB 7wmi: Threonyl-Trna Synthetase From Salmonella Enterica in Complex with An Inhibitor

All present enzymatic activity of Threonyl-Trna Synthetase From Salmonella Enterica in Complex with An Inhibitor:
6.1.1.3;

The structure of Threonyl-Trna Synthetase From Salmonella Enterica in Complex with An Inhibitor, PDB code: 7wmi was solved by Z.Cai, B.Chen, Y.Yu, H.Zhou, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	85.394, 102.618, 102.851, 90, 90, 90
R / Rfree (%)	20.8 / 24.3

The structure of Threonyl-Trna Synthetase From Salmonella Enterica in Complex with An Inhibitor also contains other interesting chemical elements:

Chlorine	(Cl)	2 atoms
Zinc	(Zn)	2 atoms

The binding sites of Bromine atom in the Threonyl-Trna Synthetase From Salmonella Enterica in Complex with An Inhibitor (pdb code 7wmi). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Threonyl-Trna Synthetase From Salmonella Enterica in Complex with An Inhibitor, PDB code: 7wmi:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Threonyl-Trna Synthetase From Salmonella Enterica in Complex with An Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Threonyl-Trna Synthetase From Salmonella Enterica in Complex with An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Br703 b:44.5 occ:1.00 BR1 A:9IC703 0.0 44.5 1.0 C34 A:9IC703 1.9 37.6 1.0 C33 A:9IC703 2.8 36.7 1.0 C35 A:9IC703 2.9 36.7 1.0 CL1 A:9IC703 3.3 37.3 1.0 CB A:PRO331 3.5 24.4 1.0 CD A:ARG363 3.6 31.3 1.0 CB A:ALA316 3.6 34.1 1.0 O A:ALA316 3.7 33.3 1.0 CG A:MET317 3.8 34.8 1.0 C A:ALA316 3.9 33.5 1.0 O A:TYR313 3.9 39.3 1.0 CB A:TYR313 4.0 39.2 1.0 CG A:PRO331 4.1 24.2 1.0 NE A:ARG363 4.1 32.2 1.0 C30 A:9IC703 4.1 34.7 1.0 C36 A:9IC703 4.2 35.5 1.0 N A:MET317 4.3 32.2 1.0 CA A:ALA316 4.3 34.0 1.0 O A:HOH825 4.5 39.7 1.0 CA A:MET317 4.6 32.4 1.0 C31 A:9IC703 4.7 34.3 1.0 CG A:TYR313 4.7 39.2 1.0 CE A:MET317 4.8 38.1 1.0 CZ A:ARG363 4.8 32.7 1.0 CB A:MET317 4.8 33.7 1.0 C A:TYR313 4.8 39.5 1.0 CD1 A:TYR313 4.9 39.3 1.0 CG A:ARG363 4.9 30.2 1.0 CA A:PRO331 5.0 23.9 1.0

Bromine binding site 2 out of 2 in the Threonyl-Trna Synthetase From Salmonella Enterica in Complex with An Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Threonyl-Trna Synthetase From Salmonella Enterica in Complex with An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Br702 b:41.1 occ:1.00 BR1 B:9IC702 0.0 41.1 1.0 C34 B:9IC702 1.9 37.8 1.0 C33 B:9IC702 2.8 36.6 1.0 C35 B:9IC702 2.9 37.7 1.0 CL1 B:9IC702 3.3 39.5 1.0 O B:ALA316 3.4 34.2 1.0 CB B:PRO331 3.5 27.8 1.0 CB B:ALA316 3.6 35.2 1.0 C B:ALA316 3.7 34.7 1.0 CG B:MET317 3.8 35.6 1.0 CD B:ARG363 3.8 31.5 1.0 CG B:PRO331 3.9 27.8 1.0 O B:TYR313 3.9 39.6 1.0 CB B:TYR313 4.0 39.8 1.0 C30 B:9IC702 4.1 35.2 1.0 C36 B:9IC702 4.2 36.3 1.0 N B:MET317 4.2 33.9 1.0 CA B:ALA316 4.3 35.4 1.0 NE B:ARG363 4.3 32.1 1.0 CA B:MET317 4.5 33.1 1.0 CG B:TYR313 4.7 39.5 1.0 O B:HOH904 4.7 34.2 1.0 C31 B:9IC702 4.7 34.9 1.0 CB B:MET317 4.7 34.4 1.0 CE B:MET317 4.8 37.8 1.0 CZ B:ARG363 4.8 32.0 1.0 C B:TYR313 4.8 39.9 1.0 NH1 B:ARG363 4.9 32.4 1.0 CA B:PRO331 5.0 27.7 1.0 CA B:TYR313 5.0 40.1 1.0 CD1 B:TYR313 5.0 39.8 1.0

Z.Cai, B.Chen, Y.Yu, J.Guo, Z.Luo, B.Cheng, J.Xu, Q.Gu, H.Zhou. Design, Synthesis, and Proof-of-Concept of Triple-Site Inhibitors Against Aminoacyl-Trna Synthetases. J.Med.Chem. V. 65 5800 2022.
ISSN: ISSN 0022-2623
PubMed: 35363470
DOI: 10.1021/ACS.JMEDCHEM.2C00134