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

Protein crystallography data

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

Other elements in 5txi:

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

Chlorine Binding Sites:

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 5txi

Go back to Chlorine Binding Sites List in 5txi
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 5txi

Go back to Chlorine Binding Sites List in 5txi
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

Reference:

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
Page generated: Sat Jul 12 09:09:41 2025

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