Chlorine in PDB 5txi: Crystal Structure of Wild-Type S. Aureus Penicillin Binding Protein 4 (PBP4) in Complex with Ceftobiprole

The structure of Crystal Structure of Wild-Type S. Aureus Penicillin Binding Protein 4 (PBP4) in Complex with Ceftobiprole, PDB code: 5txi was solved by J.A.N.Alexander, N.C.J.Strynadka, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.15 / 1.60
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	116.904, 92.293, 79.519, 90.00, 100.01, 90.00
R / Rfree (%)	17.1 / 20.2

The structure of Crystal Structure of Wild-Type S. Aureus Penicillin Binding Protein 4 (PBP4) in Complex with Ceftobiprole also contains other interesting chemical elements:

Zinc	(Zn)	4 atoms
Sodium	(Na)	4 atoms

The binding sites of Chlorine atom in the Crystal Structure of Wild-Type S. Aureus Penicillin Binding Protein 4 (PBP4) in Complex with Ceftobiprole (pdb code 5txi). 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 Wild-Type S. Aureus Penicillin Binding Protein 4 (PBP4) in Complex with Ceftobiprole, PDB code: 5txi:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Wild-Type S. Aureus Penicillin Binding Protein 4 (PBP4) in Complex with Ceftobiprole


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 Wild-Type S. Aureus Penicillin Binding Protein 4 (PBP4) in Complex with Ceftobiprole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl406 b:20.5 occ:1.00 NZ A:LYS259 3.0 28.3 1.0 NZ A:LYS78 3.3 24.4 1.0 OG A:SER75 3.3 17.6 1.0 NAC A:RB6401 3.4 19.3 1.0 CB A:SER75 3.4 16.8 1.0 CE A:LYS259 3.4 17.8 1.0 CB A:RB6401 3.5 19.5 1.0 CA A:SER139 3.5 24.3 1.0 O A:ASN138 3.8 24.8 1.0 CE2 A:PHE241 3.9 30.4 1.0 CZ A:PHE241 3.9 30.9 1.0 C A:RB6401 3.9 17.2 1.0 OBI A:RB6401 4.0 23.3 1.0 CB A:SER139 4.0 29.2 1.0 O A:SER139 4.0 28.9 1.0 C A:SER139 4.1 25.1 1.0 CE A:LYS78 4.2 21.2 1.0 CD A:LYS78 4.2 15.7 1.0 CA A:RB6401 4.3 17.7 1.0 O A:HOH576 4.4 29.4 1.0 O A:THR260 4.4 16.5 1.0 N A:SER139 4.5 19.7 1.0 C A:ASN138 4.5 23.5 1.0 CAD A:RB6401 4.5 23.2 1.0 CBH A:RB6401 4.8 27.5 1.0 O A:RB6401 4.8 17.8 1.0 CA A:SER75 4.9 13.2 1.0 O A:THR135 4.9 18.2 1.0 SAS A:RB6401 4.9 23.0 1.0 CD A:LYS259 5.0 15.9 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Wild-Type S. Aureus Penicillin Binding Protein 4 (PBP4) in Complex with Ceftobiprole


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 Wild-Type S. Aureus Penicillin Binding Protein 4 (PBP4) in Complex with Ceftobiprole within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl404 b:21.5 occ:1.00 NZ B:LYS259 2.9 14.9 0.5 NZ B:LYS259 3.0 16.2 0.5 OG B:SER75 3.2 15.9 1.0 NZ B:LYS78 3.3 28.6 1.0 CB B:SER75 3.4 14.4 1.0 NAC B:RB6401 3.4 22.1 1.0 CE B:LYS259 3.4 15.2 0.5 CB B:RB6401 3.5 19.9 1.0 CA B:SER139 3.5 22.0 1.0 CE B:LYS259 3.7 15.3 0.5 O B:ASN138 3.8 24.4 1.0 CE2 B:PHE241 3.8 22.8 1.0 CZ B:PHE241 3.8 22.4 1.0 C B:RB6401 3.9 13.2 1.0 CB B:SER139 4.0 24.2 1.0 OBJ B:RB6401 4.0 28.2 1.0 O B:SER139 4.0 28.2 1.0 CE B:LYS78 4.1 25.5 1.0 C B:SER139 4.2 28.7 1.0 CA B:RB6401 4.3 15.4 1.0 CD B:LYS78 4.3 17.7 1.0 O B:THR260 4.4 15.1 1.0 O B:HOH604 4.4 28.9 1.0 N B:SER139 4.5 22.6 1.0 C B:ASN138 4.5 21.4 1.0 CAD B:RB6401 4.6 21.8 1.0 O B:RB6401 4.7 15.8 1.0 CA B:SER75 4.8 14.4 1.0 CBH B:RB6401 4.8 26.7 1.0 CD B:LYS259 4.9 13.8 0.5 SAS B:RB6401 4.9 23.9 1.0 O B:THR135 4.9 17.1 1.0

J.A.N.Alexander, S.S.Chatterjee, S.M.Hamilton, L.D.Eltis, H.F.Chambers, N.C.J.Strynadka. Structural and Kinetic Analysis of Penicillin-Binding Protein 4 (PBP4)-Mediated Antibiotic Resistance Instaphylococcus Aureus. J. Biol. Chem. 2018.
ISSN: ESSN 1083-351X
PubMed: 30366985
DOI: 10.1074/JBC.RA118.004952