Chlorine in PDB 9g18: Structure of Pslg with An Iminosugar Inhibitor

The structure of Structure of Pslg with An Iminosugar Inhibitor, PDB code: 9g18 was solved by W.A.Offen, G.J.Davies, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	69.17 / 1.50
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	97.604, 97.604, 119.852, 90, 90, 120
R / Rfree (%)	13.1 / 16

The binding sites of Chlorine atom in the Structure of Pslg with An Iminosugar Inhibitor (pdb code 9g18). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Structure of Pslg with An Iminosugar Inhibitor, PDB code: 9g18:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Structure of Pslg with An Iminosugar Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Pslg with An Iminosugar Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl506 b:48.9 occ:1.00 O A:HOH748 3.0 24.0 1.0 N A:VAL369 3.2 21.8 1.0 O A:HOH1094 3.3 52.7 1.0 CA A:PRO368 3.7 20.1 1.0 CB A:PRO368 3.7 20.6 1.0 CB A:LYS405 3.8 26.1 1.0 C A:PRO368 3.9 21.7 1.0 CB A:VAL369 4.0 23.4 1.0 CG2 A:VAL369 4.1 26.7 1.0 CA A:VAL369 4.2 22.4 1.0 CZ3 A:TRP441 4.2 22.4 1.0 CH2 A:TRP441 4.2 20.4 1.0 CD2 A:LEU406 4.4 33.5 1.0 CG A:LEU406 4.4 29.6 1.0 O A:VAL369 4.4 22.2 1.0 CG A:LYS405 4.5 32.8 1.0 O A:HOH770 4.7 44.2 1.0 CA A:LYS405 4.8 24.4 1.0 C A:VAL369 4.8 23.1 1.0 CE3 A:TRP441 4.9 18.3 1.0 C A:LYS405 4.9 25.9 1.0 CZ2 A:TRP441 5.0 19.1 1.0

Chlorine binding site 2 out of 3 in the Structure of Pslg with An Iminosugar Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Pslg with An Iminosugar Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl507 b:42.2 occ:0.50 O A:HOH627 2.0 32.4 0.5 N A:LEU54 3.0 21.5 1.0 N A:PHE53 3.3 19.8 1.0 C A:GLN52 3.4 18.6 1.0 CB A:LEU54 3.4 24.9 1.0 CG A:LEU54 3.5 27.4 1.0 CA A:GLN52 3.6 18.1 1.0 OD1 A:ASP79 3.8 25.1 1.0 CA A:LEU54 3.8 24.7 1.0 CD2 A:LEU78 3.8 34.0 1.0 CD1 A:LEU54 3.8 31.4 1.0 O A:ASP79 3.9 19.3 1.0 C A:PHE53 4.0 21.8 1.0 O A:HOH987 4.0 36.4 1.0 O A:GLN52 4.0 20.4 1.0 O A:ALA51 4.0 26.0 1.0 CA A:PHE53 4.1 19.3 1.0 CB A:LEU78 4.5 18.7 1.0 N A:GLN52 4.5 17.3 1.0 N A:ASP79 4.5 16.7 1.0 CB A:PHE53 4.6 19.3 1.0 CG A:ASP79 4.6 22.8 1.0 C A:ALA51 4.7 20.4 1.0 CD1 A:TRP55 4.7 23.4 1.0 C A:LEU54 4.7 24.1 1.0 CB A:GLN52 4.7 17.7 1.0 N A:TRP55 4.7 22.5 1.0 CD2 A:LEU100 4.7 19.6 1.0 CG A:LEU78 4.8 23.2 1.0 C A:ASP79 4.9 17.3 1.0 CD2 A:LEU54 4.9 27.7 1.0 CA A:LEU78 5.0 15.7 1.0

Chlorine binding site 3 out of 3 in the Structure of Pslg with An Iminosugar Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Pslg with An Iminosugar Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl508 b:26.3 occ:0.75 O A:HOH1144 2.9 37.4 1.0 O A:HOH987 2.9 36.4 1.0 N A:HIS81 3.0 17.6 1.0 CA A:LEU80 3.7 16.5 1.0 CD2 A:HIS81 3.7 20.4 1.0 O A:HIS81 3.8 18.1 1.0 CB A:ARG84 3.8 19.5 1.0 C A:LEU80 3.9 17.5 1.0 O A:HOH975 3.9 37.0 1.0 CD A:ARG84 3.9 22.2 1.0 CA A:HIS81 3.9 17.5 1.0 CB A:HIS81 4.0 18.3 1.0 CG A:HIS81 4.2 18.9 1.0 CD1 A:LEU54 4.2 31.4 1.0 O A:ASP79 4.3 19.3 1.0 C A:HIS81 4.3 17.8 1.0 CG A:LEU85 4.3 23.4 1.0 CD2 A:LEU85 4.4 27.1 1.0 CD2 A:LEU80 4.4 18.7 1.0 CB A:LEU80 4.4 17.0 1.0 CG A:ARG84 4.4 20.7 1.0 N A:LEU80 4.7 15.9 1.0 CD1 A:LEU85 4.9 26.4 1.0 C A:ASP79 4.9 17.3 1.0 NE2 A:HIS81 5.0 23.6 1.0

G.Ruijgrok, W.A.Offen, I.B.Pickles, D.Raju, T.Patsos, C.De Boer, T.Ofman, J.Rompa, D.Van Oord, E.J.Dodson, A.Beekers, T.Voskuilen, M.Ferrari, L.Wu, A.P.A.Janssen, J.D.C.Codee, P.L.Howell, G.J.Davies, H.S.Overkleeft. Bespoke Activity-Based Probes Reveal That the Pseudomonas Aeruginosa Endoglycosidase, Pslg, Is An Endo-Beta-Glucanase. J.Am.Chem.Soc. 2025.
ISSN: ESSN 1520-5126
PubMed: 39999423
DOI: 10.1021/JACS.4C16806