Chlorine in PDB 7onk: Crystal Structure of PBP3 From P. Aeruginosa in Complex with AIC499

All present enzymatic activity of Crystal Structure of PBP3 From P. Aeruginosa in Complex with AIC499:
3.4.16.4;

The structure of Crystal Structure of PBP3 From P. Aeruginosa in Complex with AIC499, PDB code: 7onk was solved by S.Freischem, I.Grimm, O.H.Weiergraeber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.92 / 1.73
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	81.039, 91.139, 148.421, 90, 90, 90
R / Rfree (%)	17.3 / 21.5

The binding sites of Chlorine atom in the Crystal Structure of PBP3 From P. Aeruginosa in Complex with AIC499 (pdb code 7onk). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of PBP3 From P. Aeruginosa in Complex with AIC499, PDB code: 7onk:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of PBP3 From P. Aeruginosa in Complex with AIC499


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of PBP3 From P. Aeruginosa in Complex with AIC499 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:44.6 occ:1.00 O A:HOH1066 3.0 45.6 1.0 O A:GLY535 3.1 45.2 1.0 N A:ARG473 3.1 20.0 0.5 N A:ARG473 3.1 20.1 0.5 CG A:ARG473 3.3 26.6 0.5 N A:PHE472 3.3 20.1 1.0 CG A:ARG473 3.4 26.6 0.5 CB A:ARG473 3.4 21.7 0.5 CB A:ARG473 3.4 21.6 0.5 C A:VAL471 3.6 21.8 1.0 CG1 A:VAL471 3.6 21.8 1.0 CA A:VAL471 3.6 19.7 1.0 CA A:ARG473 3.8 20.6 0.5 CD A:ARG473 3.8 27.4 0.5 CA A:ARG473 3.8 20.6 0.5 NH1 A:ARG473 3.9 41.5 0.5 CD1 A:PHE472 3.9 38.5 1.0 CE1 A:PHE472 4.1 39.6 1.0 C A:GLY535 4.1 60.2 1.0 C A:PHE472 4.1 20.9 1.0 CA A:PHE472 4.2 21.6 1.0 CG A:PHE472 4.2 34.0 1.0 O A:VAL471 4.3 19.1 1.0 CB A:VAL471 4.3 20.8 1.0 O A:GLY470 4.4 23.4 1.0 CZ A:PHE472 4.5 36.0 1.0 CA A:GLY535 4.6 45.9 1.0 CD2 A:PHE472 4.7 29.1 1.0 NE A:ARG473 4.7 30.7 0.5 CZ A:ARG473 4.7 33.0 0.5 C A:ARG473 4.7 20.2 0.5 CD A:ARG473 4.7 24.1 0.5 N A:ALA474 4.7 18.9 1.0 C A:ARG473 4.8 20.2 0.5 CE2 A:PHE472 4.8 31.7 1.0 CB A:PHE472 4.8 29.3 1.0 N A:VAL471 4.8 19.8 1.0 CB A:ALA539 4.9 20.1 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of PBP3 From P. Aeruginosa in Complex with AIC499


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of PBP3 From P. Aeruginosa in Complex with AIC499 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl603 b:54.6 occ:1.00 CD1 A:TYR409 3.8 16.6 1.0 N26 A:VL5601 3.9 26.4 0.5 N26 A:VL5601 3.9 26.4 0.5 OH A:TYR328 4.0 43.1 1.0 CE1 A:TYR409 4.0 21.5 1.0 C27 A:VL5601 4.2 44.3 0.5 C27 A:VL5601 4.2 49.9 0.5 C25 A:VL5601 4.2 52.0 0.5 C25 A:VL5601 4.2 52.2 0.5 O A:HOH1048 4.3 47.1 1.0 CZ A:ARG489 4.5 40.4 0.6 NH1 A:ARG489 4.5 38.5 0.6 NH2 A:ARG489 4.5 33.2 0.6 CG1 A:VAL491 4.6 41.7 1.0 N28 A:VL5601 4.6 24.8 0.5 N28 A:VL5601 4.6 25.1 0.5 C24 A:VL5601 4.7 53.0 0.5 C24 A:VL5601 4.7 48.4 0.5 O A:HOH746 4.7 35.6 1.0 CG A:TYR409 4.8 18.6 1.0 C30 A:VL5601 4.8 47.7 0.5 N23 A:VL5601 4.8 31.5 0.5 O21 A:VL5601 4.8 27.8 0.5 C30 A:VL5601 4.8 50.9 0.5 N23 A:VL5601 4.8 33.2 0.5 S29 A:VL5601 4.9 21.2 0.5 S29 A:VL5601 4.9 21.2 0.5 NE A:ARG489 5.0 34.7 0.6 O A:HOH953 5.0 31.5 1.0

S.Freischem, I.Grimm, A.Lopez-Perez, D.Willbold, B.Klenke, C.Vuong, A.J.Dingley, O.H.Weiergraber. Interaction Mode of the Novel Monobactam AIC499 Targeting Penicillin Binding Protein 3 of Gram-Negative Bacteria Biomolecules 2021.
ISSN: ESSN 2218-273X
DOI: 10.3390/BIOM11071057