Chlorine in PDB 6c3k: Apo Crystal Structure of S. Aureus Penicillin Binding Protein 4 (PBP4) Mutant (E183A, F241R)

The structure of Apo Crystal Structure of S. Aureus Penicillin Binding Protein 4 (PBP4) Mutant (E183A, F241R), PDB code: 6c3k 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 / 1.60
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	116.868, 92.561, 79.189, 90.00, 99.30, 90.00
R / Rfree (%)	17.6 / 20.4

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

Zinc	(Zn)	5 atoms
Sodium	(Na)	2 atoms

The binding sites of Chlorine atom in the Apo Crystal Structure of S. Aureus Penicillin Binding Protein 4 (PBP4) Mutant (E183A, F241R) (pdb code 6c3k). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Apo Crystal Structure of S. Aureus Penicillin Binding Protein 4 (PBP4) Mutant (E183A, F241R), PDB code: 6c3k:
Jump to Chlorine binding site number: 1; 2;

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Apo Crystal Structure of S. Aureus Penicillin Binding Protein 4 (PBP4) Mutant (E183A, F241R) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl405 b:29.1 occ:1.00 H A:THR260 2.4 20.0 1.0 HG1 A:THR260 2.4 25.7 1.0 HZ1 A:LYS259 2.7 33.2 1.0 HA A:LYS259 2.9 21.4 1.0 O A:HOH647 3.1 32.1 1.0 HD2 A:LYS259 3.1 25.0 1.0 HG23 A:THR260 3.2 21.1 1.0 N A:THR260 3.2 16.6 1.0 OG1 A:THR260 3.2 21.4 1.0 HB2 A:ASN242 3.4 22.7 1.0 HG23 A:VAL136 3.5 31.8 1.0 NZ A:LYS259 3.5 27.6 1.0 O A:VAL136 3.5 25.7 1.0 HZ3 A:LYS259 3.6 33.2 1.0 O A:HOH558 3.7 26.2 1.0 CA A:LYS259 3.8 17.8 1.0 HB2 A:ARG241 3.9 58.5 1.0 CG2 A:THR260 3.9 17.6 1.0 CB A:THR260 3.9 17.0 1.0 CD A:LYS259 4.0 20.8 1.0 HG22 A:VAL136 4.0 31.8 1.0 C A:LYS259 4.0 17.3 1.0 CA A:THR260 4.1 15.3 1.0 HZ2 A:LYS259 4.1 33.2 1.0 CG2 A:VAL136 4.2 26.5 1.0 H A:ARG241 4.2 25.7 1.0 CE A:LYS259 4.3 25.0 1.0 HG21 A:THR260 4.3 21.1 1.0 H A:ASN242 4.3 27.2 1.0 CB A:ASN242 4.3 18.9 1.0 HG1 A:THR240 4.4 25.2 1.0 O A:HOH565 4.4 24.5 1.0 N A:ASN242 4.4 22.7 1.0 HG3 A:LYS259 4.5 23.9 1.0 C A:VAL136 4.5 23.6 1.0 O A:LEU258 4.5 17.7 1.0 HE2 A:LYS259 4.5 30.0 1.0 O A:HOH659 4.5 44.6 1.0 HB3 A:ASN242 4.6 22.7 1.0 O A:THR260 4.6 19.8 1.0 HD3 A:LYS259 4.6 25.0 1.0 CG A:LYS259 4.6 19.9 1.0 HG22 A:THR260 4.7 21.1 1.0 HG21 A:VAL136 4.7 31.8 1.0 N A:LYS259 4.7 16.6 1.0 HA A:SER137 4.7 35.4 1.0 CB A:LYS259 4.8 18.7 1.0 HA A:VAL136 4.8 26.8 1.0 C A:THR260 4.8 17.9 1.0 CB A:ARG241 4.8 48.7 1.0 C A:ARG241 4.8 24.5 1.0 HB A:THR260 4.8 20.4 1.0 CA A:ASN242 4.8 19.8 1.0 HA A:THR260 4.9 18.4 1.0 N A:ARG241 4.9 21.4 1.0 HA A:ASN242 4.9 23.8 1.0 OG1 A:THR240 4.9 21.0 1.0 HD22 A:ASN242 4.9 23.5 1.0

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Apo Crystal Structure of S. Aureus Penicillin Binding Protein 4 (PBP4) Mutant (E183A, F241R) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl404 b:22.0 occ:1.00 H B:THR260 2.4 20.1 1.0 HG1 B:THR260 2.4 24.7 1.0 HZ1 B:LYS259 2.6 25.3 1.0 HA B:LYS259 3.0 19.9 1.0 HG23 B:THR260 3.2 23.2 1.0 HD2 B:LYS259 3.2 17.1 1.0 HB2 B:ASN242 3.2 19.4 1.0 N B:THR260 3.2 16.7 1.0 O B:HOH662 3.2 27.7 1.0 OG1 B:THR260 3.2 20.6 1.0 NZ B:LYS259 3.4 21.1 1.0 HZ3 B:LYS259 3.4 25.3 1.0 HG23 B:VAL136 3.5 23.8 1.0 O B:HOH515 3.5 23.4 1.0 O B:VAL136 3.6 19.3 1.0 CA B:LYS259 3.8 16.5 1.0 CG2 B:THR260 3.9 19.3 1.0 CB B:THR260 3.9 18.9 1.0 HZ2 B:LYS259 3.9 25.3 1.0 HG22 B:VAL136 4.0 23.8 1.0 C B:LYS259 4.0 17.6 1.0 CD B:LYS259 4.0 14.2 1.0 HB2 B:ARG241 4.0 33.1 1.0 CA B:THR260 4.1 16.2 1.0 CB B:ASN242 4.1 16.1 1.0 H B:ASN242 4.1 19.8 1.0 CG2 B:VAL136 4.2 19.8 1.0 CE B:LYS259 4.2 18.5 1.0 HG1 B:THR240 4.2 22.6 1.0 HG3 B:LYS259 4.2 17.7 1.0 H B:ARG241 4.3 22.2 1.0 HG21 B:THR260 4.3 23.2 1.0 HB3 B:ASN242 4.3 19.4 1.0 N B:ASN242 4.4 16.5 1.0 O B:HOH594 4.4 20.8 1.0 HE2 B:LYS259 4.5 22.3 1.0 O B:LEU258 4.5 16.5 1.0 CG B:LYS259 4.6 14.7 1.0 O B:THR260 4.6 18.7 1.0 C B:VAL136 4.6 17.7 1.0 HG B:SER139 4.6 28.8 1.0 HG22 B:THR260 4.7 23.2 1.0 HG21 B:VAL136 4.7 23.8 1.0 O B:HOH623 4.7 28.0 1.0 CA B:ASN242 4.7 16.2 1.0 N B:LYS259 4.7 16.7 1.0 CB B:LYS259 4.8 15.3 1.0 HD22 B:ASN242 4.8 21.0 1.0 HD3 B:LYS259 4.8 17.1 1.0 HA B:SER137 4.8 21.2 1.0 C B:THR260 4.8 16.8 1.0 HA B:VAL136 4.8 18.7 1.0 OG1 B:THR240 4.8 18.8 1.0 HA B:ASN242 4.8 19.4 1.0 C B:ARG241 4.8 17.6 1.0 HB B:THR260 4.9 22.8 1.0 HA B:THR260 4.9 19.5 1.0 CB B:ARG241 4.9 27.5 1.0 N B:ARG241 5.0 18.4 1.0 OG B:SER139 5.0 23.9 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 Analyses of Penicillin-Binding Protein 4 (PBP4)-Mediated Antibiotic Resistance Instaphylococcus Aureus. J. Biol. Chem. V. 293 19854 2018.
ISSN: ESSN 1083-351X
PubMed: 30366985
DOI: 10.1074/JBC.RA118.004952