Chlorine in PDB 7wm7: 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: 7wm7 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 / 2.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	85.473, 102.049, 103.01, 90, 90, 90
R / Rfree (%)	22.8 / 27.4

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 7wm7). 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: 7wm7:
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:Cl702 b:72.4 occ:1.00 CL1 A:9I6702 0.0 72.4 1.0 C38 A:9I6702 1.7 75.1 1.0 C37 A:9I6702 2.7 73.9 1.0 C39 A:9I6702 2.7 78.0 1.0 BR1 A:9I6702 3.3 91.9 1.0 CE A:MET317 3.4 73.2 1.0 CG A:PRO331 3.5 52.8 1.0 CB A:TYR313 3.8 85.0 1.0 C33 A:9I6702 4.0 71.7 1.0 CB A:HIS309 4.0 96.2 1.0 C40 A:9I6702 4.0 76.0 1.0 SD A:MET317 4.1 74.0 1.0 CE A:MET332 4.4 63.0 1.0 CG A:TYR313 4.4 84.1 1.0 CG A:MET317 4.4 71.2 1.0 C34 A:9I6702 4.5 73.1 1.0 O A:TYR313 4.5 81.2 1.0 CD A:PRO331 4.6 53.2 1.0 CD2 A:TYR313 4.6 84.0 1.0 CB A:PRO331 4.6 52.4 1.0 O A:HIS309 4.6 96.8 1.0 CZ3 A:TRP304 4.6 59.7 1.0 CG A:HIS309 4.7 97.6 1.0 CE3 A:TRP304 4.9 59.7 1.0 C A:HIS309 4.9 95.7 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:101.1 occ:1.00 CL1 B:9I6702 0.0 101.1 1.0 C38 B:9I6702 1.7 99.7 1.0 C37 B:9I6702 2.7 95.5 1.0 C39 B:9I6702 2.7 100.8 1.0 CG B:PRO331 3.3 62.8 1.0 BR1 B:9I6702 3.3 111.3 1.0 CE B:MET317 3.4 76.8 1.0 CB B:TYR313 3.6 86.7 1.0 SD B:MET317 3.7 78.2 1.0 CG B:MET317 3.7 75.0 1.0 CB B:HIS309 3.9 97.9 1.0 C33 B:9I6702 4.0 92.5 1.0 C40 B:9I6702 4.0 97.6 1.0 CG B:TYR313 4.2 85.8 1.0 CD B:PRO331 4.3 62.4 1.0 CB B:PRO331 4.4 62.6 1.0 CE B:MET332 4.4 80.4 1.0 O B:TYR313 4.4 85.4 1.0 O B:HIS309 4.5 93.7 1.0 CG B:HIS309 4.5 97.4 1.0 C34 B:9I6702 4.5 93.3 1.0 CD2 B:TYR313 4.5 86.3 1.0 C B:HIS309 4.7 96.8 1.0 ND1 B:HIS309 4.8 96.3 1.0 CZ3 B:TRP304 4.8 74.7 1.0 CE3 B:TRP304 4.8 75.7 1.0 C B:TYR313 4.8 86.2 1.0 CA B:TYR313 4.8 88.3 1.0 CA B:HIS309 4.9 96.6 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