Chlorine in PDB 5tw4: Crystal Structure of S. Aureus Penicillin Binding Protein 4 (PBP4) Mutant (E183A, F241R) in Complex with Ceftaroline

The structure of Crystal Structure of S. Aureus Penicillin Binding Protein 4 (PBP4) Mutant (E183A, F241R) in Complex with Ceftaroline, PDB code: 5tw4 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)	46.28 / 1.57
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	115.696, 92.562, 79.592, 90.00, 99.75, 90.00
R / Rfree (%)	15.6 / 17.7

The structure of Crystal Structure of S. Aureus Penicillin Binding Protein 4 (PBP4) Mutant (E183A, F241R) in Complex with Ceftaroline also contains other interesting chemical elements:

Zinc	(Zn)	4 atoms
Sodium	(Na)	3 atoms

The binding sites of Chlorine atom in the Crystal Structure of S. Aureus Penicillin Binding Protein 4 (PBP4) Mutant (E183A, F241R) in Complex with Ceftaroline (pdb code 5tw4). 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 S. Aureus Penicillin Binding Protein 4 (PBP4) Mutant (E183A, F241R) in Complex with Ceftaroline, PDB code: 5tw4:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of S. Aureus Penicillin Binding Protein 4 (PBP4) Mutant (E183A, F241R) in Complex with Ceftaroline


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 S. Aureus Penicillin Binding Protein 4 (PBP4) Mutant (E183A, F241R) in Complex with Ceftaroline within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:17.6 occ:1.00 NZ A:LYS78 3.1 16.6 1.0 NZ A:LYS259 3.1 22.8 1.0 O A:HOH535 3.2 23.0 1.0 OG A:SER75 3.3 16.4 1.0 N2 A:AI8401 3.3 17.4 1.0 CB A:SER75 3.4 13.3 1.0 CE A:LYS259 3.5 18.4 1.0 C4 A:AI8401 3.5 16.1 1.0 O A:ASN138 3.5 23.8 1.0 CA A:SER139 3.6 20.9 0.3 CA A:SER139 3.6 20.8 0.7 CE A:LYS78 4.0 14.6 1.0 C6 A:AI8401 4.0 12.6 1.0 O5 A:AI8401 4.1 34.6 1.0 CD A:LYS78 4.1 11.9 1.0 CB A:SER139 4.1 22.0 0.3 C A:SER139 4.2 21.1 0.7 O A:HOH732 4.2 26.5 1.0 CB A:SER139 4.3 22.3 0.7 C5 A:AI8401 4.3 15.3 1.0 C A:SER139 4.4 20.9 0.3 C7 A:AI8401 4.4 24.5 1.0 C A:ASN138 4.4 21.2 1.0 O A:THR260 4.5 13.4 1.0 O A:HOH753 4.5 20.8 1.0 N A:SER139 4.5 21.5 0.3 OG A:SER139 4.5 22.4 0.7 N A:SER139 4.5 21.6 0.7 O A:SER139 4.5 21.3 0.7 O A:HOH555 4.5 18.1 1.0 C10 A:AI8401 4.8 33.5 1.0 CA A:SER75 4.8 11.0 1.0 N A:SER140 4.8 19.7 1.0 O3 A:AI8401 4.8 15.5 1.0 S1 A:AI8401 4.9 19.0 1.0 CD A:LYS259 5.0 14.8 1.0 O A:THR135 5.0 15.4 1.0 O A:SER139 5.0 21.4 0.3

Chlorine binding site 2 out of 2 in the Crystal Structure of S. Aureus Penicillin Binding Protein 4 (PBP4) Mutant (E183A, F241R) in Complex with Ceftaroline


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 S. Aureus Penicillin Binding Protein 4 (PBP4) Mutant (E183A, F241R) in Complex with Ceftaroline within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl405 b:18.5 occ:1.00 O B:HOH562 3.1 20.4 1.0 NZ B:LYS259 3.1 20.5 1.0 NZ B:LYS78 3.2 16.8 1.0 OG B:SER75 3.3 22.0 1.0 N2 B:AI8401 3.3 18.5 1.0 CB B:SER75 3.3 16.7 1.0 CE B:LYS259 3.4 18.2 1.0 C4 B:AI8401 3.5 17.3 1.0 O B:ASN138 3.5 18.2 1.0 CA B:SER139 3.6 17.8 1.0 C6 B:AI8401 3.9 12.2 1.0 CE B:LYS78 4.0 15.7 1.0 O B:HOH695 4.1 31.3 1.0 O5 B:AI8401 4.2 29.6 1.0 C B:SER139 4.2 18.9 1.0 CD B:LYS78 4.2 13.3 1.0 C5 B:AI8401 4.3 15.6 1.0 CB B:SER139 4.3 19.9 1.0 C B:ASN138 4.4 16.8 1.0 O B:THR260 4.4 13.8 1.0 C7 B:AI8401 4.4 23.1 1.0 O B:HOH688 4.5 18.5 1.0 N B:SER139 4.5 16.5 1.0 OG B:SER139 4.5 21.5 1.0 O B:HOH525 4.6 15.7 1.0 O B:SER139 4.6 21.5 1.0 O3 B:AI8401 4.7 12.8 1.0 CA B:SER75 4.7 13.7 1.0 N B:SER140 4.8 17.5 1.0 C10 B:AI8401 4.8 29.1 1.0 S1 B:AI8401 4.9 19.1 1.0 CD B:LYS259 4.9 15.6 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