4CJN: Crystal Structure Of Pbp2a From Mrsa In Complex With Quinazolinone Ligand

Citation:
Abstract
In the face of the clinical challenge posed by resistant bacteria, the present needs for novel classes of antibiotics are genuine. In silico docking and screening, followed by chemical synthesis of a library of quinazolinones, led to the discovery of (E)-3-(3-carboxyphenyl)-2-(4-cyanostyryl)quinazolin-4(3H)-one (compound 2) as an antibiotic effective in vivo against methicillin-resistant Staphylococcus aureus (MRSA). This antibiotic impairs cell-wall biosynthesis as documented by functional assays, showing binding of 2 to penicillin-binding protein (PBP) 2a. We document that the antibiotic also inhibits PBP1 of S. aureus, indicating a broad targeting of structurally similar PBPs by this antibiotic. This class of antibiotics holds promise in fighting MRSA infections.
PDB ID: 4CJNDownload
MMDB ID: 126812
PDB Deposition Date: 2013/12/21
Updated in MMDB: 2015/03
Experimental Method:
x-ray diffraction
Resolution: 1.95  Å
Source Organism:
Similar Structures:
Biological Unit for 4CJN: dimeric; determined by author and by software (PISA)
Molecular Components in 4CJN
Label Count Molecule
Proteins (2 molecules)
2
Penicillin Binding Protein 2 Prime
Molecule annotation
Chemicals (11 molecules)
1
4
2
4
3
2
4
1
* Click molecule labels to explore molecular sequence information.

Citing MMDB
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