Chlorine 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:

Bromine	(Br)	2 atoms
Zinc	(Zn)	2 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Threonyl-Trna Synthetase From Salmonella Enterica in Complex with An Inhibitor, PDB code: 7wmi:
Jump to Chlorine binding site number: 1; 2;

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl703 b:37.3 occ:1.00 CL1 A:9IC703 0.0 37.3 1.0 C35 A:9IC703 1.7 36.7 1.0 C36 A:9IC703 2.7 35.5 1.0 C34 A:9IC703 2.7 37.6 1.0 BR1 A:9IC703 3.3 44.5 1.0 CG A:PRO331 3.3 24.2 1.0 CE A:MET317 3.5 38.1 1.0 CB A:HIS309 3.6 43.3 1.0 CG A:HIS309 3.9 42.8 1.0 CB A:PRO331 3.9 24.4 1.0 C31 A:9IC703 4.0 34.3 1.0 C33 A:9IC703 4.0 36.7 1.0 CB A:TYR313 4.1 39.2 1.0 ND1 A:HIS309 4.2 42.5 1.0 SD A:MET317 4.4 37.9 1.0 CG A:MET317 4.4 34.8 1.0 CZ3 A:TRP304 4.4 29.4 1.0 CD2 A:HIS309 4.4 43.1 1.0 C30 A:9IC703 4.5 34.7 1.0 CG A:TYR313 4.6 39.2 1.0 CD2 A:TYR313 4.6 39.6 1.0 CD A:PRO331 4.7 24.2 1.0 CA A:HIS309 4.8 43.0 1.0 CE3 A:TRP304 4.8 29.7 1.0 SD A:MET332 4.9 28.1 1.0 O A:HIS309 4.9 43.8 1.0 CE1 A:HIS309 4.9 42.6 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl702 b:39.5 occ:1.00 CL1 B:9IC702 0.0 39.5 1.0 C35 B:9IC702 1.7 37.7 1.0 C36 B:9IC702 2.7 36.3 1.0 C34 B:9IC702 2.7 37.8 1.0 CG B:PRO331 3.2 27.8 1.0 BR1 B:9IC702 3.3 41.1 1.0 CE B:MET317 3.6 37.8 1.0 CB B:HIS309 3.7 40.1 1.0 CG B:HIS309 3.9 40.0 1.0 CB B:PRO331 4.0 27.8 1.0 C31 B:9IC702 4.0 34.9 1.0 C33 B:9IC702 4.0 36.6 1.0 ND1 B:HIS309 4.2 39.0 1.0 CB B:TYR313 4.2 39.8 1.0 CZ3 B:TRP304 4.4 32.7 1.0 CD2 B:HIS309 4.4 39.8 1.0 CG B:MET317 4.5 35.6 1.0 C30 B:9IC702 4.5 35.2 1.0 SD B:MET317 4.5 38.2 1.0 CD B:PRO331 4.6 28.0 1.0 CD2 B:TYR313 4.6 39.4 1.0 CG B:TYR313 4.6 39.5 1.0 CE3 B:TRP304 4.7 33.1 1.0 SD B:MET332 4.8 29.8 1.0 CE1 B:HIS309 4.8 39.2 1.0 CA B:HIS309 4.9 40.5 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