Chlorine in PDB 8xm4: Methionyl-Trna Synthetase From Staphylococcus Aureus in Complex with Chlorhexidine and Atp

All present enzymatic activity of Methionyl-Trna Synthetase From Staphylococcus Aureus in Complex with Chlorhexidine and Atp:
6.1.1.10;

The structure of Methionyl-Trna Synthetase From Staphylococcus Aureus in Complex with Chlorhexidine and Atp, PDB code: 8xm4 was solved by F.Lu, K.Xia, J.Yi, B.Chen, Z.Luo, J.Xu, Q.Gu, H.Zhou, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	64.09 / 1.67
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	65.409, 76.059, 119.046, 90, 90, 90
R / Rfree (%)	18.8 / 21.4

The binding sites of Chlorine atom in the Methionyl-Trna Synthetase From Staphylococcus Aureus in Complex with Chlorhexidine and Atp (pdb code 8xm4). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Methionyl-Trna Synthetase From Staphylococcus Aureus in Complex with Chlorhexidine and Atp, PDB code: 8xm4:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Methionyl-Trna Synthetase From Staphylococcus Aureus in Complex with Chlorhexidine and Atp


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Methionyl-Trna Synthetase From Staphylococcus Aureus in Complex with Chlorhexidine and Atp within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:24.4 occ:1.00 CL2 A:XC9602 0.0 24.4 1.0 C18 A:XC9602 1.7 22.7 1.0 C19 A:XC9602 2.7 22.8 1.0 C17 A:XC9602 2.7 22.7 1.0 O A:VAL234 3.2 21.9 1.0 CE2 A:PHE220 3.6 24.7 1.0 CZ A:PHE220 3.6 24.6 1.0 O A:HOH754 3.8 18.9 1.0 CG1 A:VAL233 3.8 21.7 0.5 CA A:TYR235 3.9 20.3 1.0 C20 A:XC9602 4.0 22.6 1.0 C16 A:XC9602 4.0 22.9 1.0 N A:GLY54 4.0 19.3 1.0 CA A:GLY54 4.0 20.4 1.0 CD1 A:TYR235 4.1 23.8 1.0 C A:VAL234 4.1 20.6 1.0 O A:TRP222 4.2 20.7 1.0 CB A:HIS53 4.3 18.4 1.0 C A:TYR235 4.3 19.7 1.0 N A:VAL236 4.5 19.6 1.0 N A:TYR235 4.5 20.4 1.0 C15 A:XC9602 4.5 23.0 1.0 CG2 A:VAL233 4.5 21.4 0.5 C A:HIS53 4.6 18.8 1.0 CA A:GLY223 4.6 20.2 1.0 CE1 A:TYR235 4.8 25.1 1.0 CB A:TYR235 4.9 21.3 1.0 OD2 A:ASP239 4.9 19.3 1.0 O A:HOH920 4.9 21.9 1.0 CG A:TYR235 4.9 22.4 1.0 CD2 A:PHE220 4.9 24.3 1.0 CE1 A:PHE220 4.9 25.1 1.0 O A:TYR235 5.0 19.6 1.0

Chlorine binding site 2 out of 2 in the Methionyl-Trna Synthetase From Staphylococcus Aureus in Complex with Chlorhexidine and Atp


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Methionyl-Trna Synthetase From Staphylococcus Aureus in Complex with Chlorhexidine and Atp within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:37.2 occ:1.00 CL1 A:XC9602 0.0 37.2 1.0 C9 A:XC9602 1.7 38.5 1.0 C8 A:XC9602 2.7 40.8 1.0 C21 A:XC9602 2.7 37.8 1.0 CG A:LEU241 3.5 18.5 1.0 CD2 A:LEU241 3.8 19.2 1.0 C7 A:XC9602 4.0 40.8 1.0 C22 A:XC9602 4.0 39.2 1.0 CD1 A:LEU241 4.0 19.2 1.0 CB A:PHE276 4.0 24.0 1.0 CE3 A:TRP237 4.1 22.9 1.0 O A:TRP237 4.3 20.6 1.0 O A:VAL236 4.4 19.6 1.0 CA A:TRP237 4.4 19.9 1.0 CZ3 A:TRP237 4.5 23.4 1.0 CB A:ALA240 4.5 17.8 1.0 C6 A:XC9602 4.5 39.0 1.0 CG2 A:VAL236 4.5 20.5 1.0 CG A:PHE276 4.6 25.1 1.0 C2 A:EDO603 4.6 28.7 1.0 CD2 A:PHE276 4.7 26.0 1.0 N A:LEU241 4.8 17.2 1.0 CB A:LEU241 4.8 17.8 1.0 C A:VAL236 4.8 19.3 1.0 O2 A:EDO603 4.8 30.0 1.0 C A:TRP237 4.9 19.7 1.0 N A:TRP237 5.0 19.4 1.0

F.Lu, K.Xia, J.Su, J.Yi, Z.Luo, J.Xu, Q.Gu, B.Chen, H.Zhou. Biochemical and Structural Characterization of Chlorhexidine As An Atp-Assisted Inhibitor Against Type 1 Methionyl-Trna Synthetase From Gram-Positive Bacteria. Eur.J.Med.Chem. V. 268 16303 2024.
ISSN: ISSN 0223-5234
PubMed: 38458107
DOI: 10.1016/J.EJMECH.2024.116303