Chlorine in PDB 9g3r: Leca From Pseudomonas Aeruginosa in Complex with A Synthetic Thiogalactoside

The structure of Leca From Pseudomonas Aeruginosa in Complex with A Synthetic Thiogalactoside, PDB code: 9g3r was solved by F.Melicher, L.Faltinek, M.Wimmerova, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.39 / 1.70
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	50.9, 99.823, 86.838, 90, 90, 90
R / Rfree (%)	19.6 / 22.7

The structure of Leca From Pseudomonas Aeruginosa in Complex with A Synthetic Thiogalactoside also contains other interesting chemical elements:

Calcium

(Ca)

8 atoms

The binding sites of Chlorine atom in the Leca From Pseudomonas Aeruginosa in Complex with A Synthetic Thiogalactoside (pdb code 9g3r). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Leca From Pseudomonas Aeruginosa in Complex with A Synthetic Thiogalactoside, PDB code: 9g3r:

Chlorine binding site 1 out of 1 in the Leca From Pseudomonas Aeruginosa in Complex with A Synthetic Thiogalactoside


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Leca From Pseudomonas Aeruginosa in Complex with A Synthetic Thiogalactoside within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:28.5 occ:1.00 O C:HOH335 3.1 17.6 1.0 NE A:ARG48 3.2 23.5 1.0 NH2 A:ARG48 3.3 21.2 1.0 CZ A:ARG48 3.6 23.7 1.0 CG2 C:VAL90 4.0 16.4 1.0 CZ A:PHE61 4.2 24.8 1.0 CG C:PRO87 4.3 17.9 1.0 CD1 C:ILE75 4.3 17.7 1.0 CD A:ARG48 4.3 21.5 1.0 CG1 C:ILE75 4.4 16.0 1.0 CB C:PRO87 4.6 17.5 1.0 CE2 A:PHE61 4.8 23.8 1.0 CD C:PRO87 4.9 16.4 1.0 CB C:SER72 4.9 18.3 1.0 NH1 A:ARG48 4.9 24.7 1.0 CG A:ARG48 5.0 21.4 1.0

L.Faltinek, F.Melicher, V.Kelemen, E.Mezo, A.Borbas, M.Wimmerova. Bispecific Thio-Linked Disaccharides As Inhibitors of Pseudomonas Aeruginosa Lectins Leca (Pa-Il) and Lecb (Pa-Iil): Dual-Targeting Strategy. Chemistry 03546 2024.
ISSN: ISSN 0947-6539
PubMed: 39535852
DOI: 10.1002/CHEM.202403546