Chlorine in PDB 5ty2: Crystal Structure of S. Aureus Penicillin Binding Protein 4 (PBP4) Mutant (E183A, F241R) in Complex with Nafcillin

The structure of Crystal Structure of S. Aureus Penicillin Binding Protein 4 (PBP4) Mutant (E183A, F241R) in Complex with Nafcillin, PDB code: 5ty2 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)	46.12 / 1.70
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	113.850, 92.244, 78.952, 90.00, 98.43, 90.00
R / Rfree (%)	16.9 / 20.5

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

Zinc	(Zn)	4 atoms
Sodium	(Na)	1 atom

The binding sites of Chlorine atom in the Crystal Structure of S. Aureus Penicillin Binding Protein 4 (PBP4) Mutant (E183A, F241R) in Complex with Nafcillin (pdb code 5ty2). 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 Nafcillin, PDB code: 5ty2:
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 Nafcillin


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 Nafcillin within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl405 b:37.7 occ:1.00 NZ A:LYS259 2.8 46.1 1.0 NZ A:LYS78 3.1 45.4 1.0 O A:ASN138 3.3 45.5 1.0 NAQ A:NFF401 3.3 32.6 1.0 OG A:SER75 3.4 29.2 1.0 CA A:SER139 3.5 50.1 1.0 CB A:SER75 3.5 23.9 1.0 CE A:LYS259 3.6 31.7 1.0 CB A:NFF401 3.6 27.2 1.0 NH1 A:ARG241 3.8 0.9 1.0 NH2 A:ARG241 3.9 0.4 1.0 CE A:LYS78 4.0 32.9 1.0 C A:ASN138 4.1 28.8 1.0 CD A:LYS78 4.1 25.1 1.0 CZ A:ARG241 4.1 0.3 1.0 CB A:SER139 4.1 40.5 1.0 C A:SER139 4.2 53.3 1.0 C A:NFF401 4.2 39.5 1.0 N A:SER139 4.2 44.2 1.0 O A:SER139 4.3 45.3 1.0 O A:HOH574 4.4 40.3 1.0 CA A:NFF401 4.4 26.2 1.0 OAE A:NFF401 4.5 28.1 1.0 O A:HOH509 4.6 48.3 1.0 O A:THR135 4.6 23.9 1.0 O A:THR260 4.7 23.8 1.0 CBB A:NFF401 4.7 22.3 1.0 CA A:SER75 4.9 21.4 1.0 CAC A:NFF401 5.0 29.4 1.0 O A:VAL136 5.0 25.8 1.0

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 Nafcillin


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 Nafcillin within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl403 b:36.6 occ:1.00 NZ B:LYS259 2.8 41.4 1.0 NZ B:LYS78 2.9 32.5 1.0 O B:HOH656 3.0 47.0 1.0 O B:ASN138 3.2 31.8 1.0 CB B:SER75 3.5 24.0 1.0 OG B:SER75 3.5 25.2 1.0 NAQ B:NFF401 3.5 24.2 1.0 CA B:SER139 3.5 46.4 1.0 CE B:LYS259 3.6 31.7 1.0 CB B:NFF401 3.7 22.9 1.0 CE B:LYS78 3.9 27.8 1.0 CD B:LYS78 4.0 25.7 1.0 C B:ASN138 4.1 30.8 1.0 C B:SER139 4.1 47.0 1.0 O B:SER139 4.2 50.0 1.0 O B:HOH640 4.2 31.9 1.0 CB B:SER139 4.2 54.0 1.0 N B:SER139 4.3 35.2 1.0 C B:NFF401 4.4 26.4 1.0 OAG B:NFF401 4.5 29.4 1.0 CA B:NFF401 4.6 24.7 1.0 O B:THR135 4.6 21.5 1.0 O B:THR260 4.6 22.9 1.0 O B:HOH567 4.6 46.5 1.0 CA B:SER75 4.8 21.8 1.0 CBB B:NFF401 4.9 21.4 1.0 O B:HOH623 5.0 30.2 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