› 2y2i

X-ray diffraction
1.78Å resolution

PENICILLIN-BINDING PROTEIN 1B (PBP-1B) IN COMPLEX WITH AN ALKYL BORONATE (ZA3)

Released:
DOI: 10.2210/pdb2y2i/pdb
PDB entry 2y2i coloured by chain, front view.
PDB entry 2y2i coloured by chain, side view.
PDB entry 2y2i coloured by chain, top view.
Source organism: Streptococcus pneumoniae R6
Primary publication:
Structure-guided design of cell wall biosynthesis inhibitors that overcome β-lactam resistance in Staphylococcus aureus (MRSA).
Contreras-Martel C, Amoroso A, Woon EC, Zervosen A, Inglis S, Martins A, Verlaine O, Rydzik AM, Job V, Luxen A, Joris B, Schofield CJ, Dessen A
ACS Chem Biol 6 943-51 (2011)
PMID: 21732689

Function and Biology Details

Biochemical function:
Biological process:
  • not assigned
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-181431 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
peptidoglycan glycosyltransferase Chain: A
Molecule details ›
Chain: A
Length: 494 amino acids
Theoretical weight: 54.1 KDa
Source organism: Streptococcus pneumoniae R6
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: Q7CRA4 (Residues: 321-791; Coverage: 57%)
Gene names: pbp1b, spr1909
Sequence domains: Penicillin binding protein transpeptidase domain
Structure domains:

Ligands and Environments

4 bound ligands:
Ligand ZA3 1 x ZA3
Ligand SO4 1 x SO4
Ligand CL 11 x CL
Ligand NA 1 x NA
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID23-1
Spacegroup: C2221
Unit cell:
a: 97.635Å b: 148.767Å c: 97.517Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.183 0.179 0.213
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

15 review citations

Resistance to antibiotics targeted to the bacterial cell wall.
Nikolaidis et al. (2014)
14 more

1 mention without citation

Phytochemical Profiling and Pharmacological Evaluation of Leaf Extracts of Ruellia tuberosa L.: An In Vitro and In Silico Approach.
Sharma et al. (2023)