› 3zm6

X-ray diffraction
1.84Å resolution

CRYSTAL STRUCTURE OF MURF LIGASE IN COMPLEX WITH CYANOTHIOPHENE INHIBITOR

Released:
DOI: 10.2210/pdb3zm6/pdb
PDB entry 3zm6 coloured by chain, front view.
PDB entry 3zm6 coloured by chain, side view.
PDB entry 3zm6 coloured by chain, top view.
Source organism: Streptococcus pneumoniae R6
Primary publication:
Structure-activity relationships of new cyanothiophene inhibitors of the essential peptidoglycan biosynthesis enzyme MurF.
Hrast M, Turk S, Sosič I, Knez D, Randall CP, Barreteau H, Contreras-Martel C, Dessen A, O'Neill AJ, Mengin-Lecreulx D, Blanot D, Gobec S
Eur J Med Chem 66 32-45 (2013)
PMID: 23786712

Function and Biology Details

Reaction catalysed: 
ATP + UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysine + D-alanyl-D-alanine = ADP + phosphate + UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-184119 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase Chain: A
Molecule details ›
Chain: A
Length: 465 amino acids
Theoretical weight: 51.63 KDa
Source organism: Streptococcus pneumoniae R6
Expression system: Escherichia coli DH5[alpha]
UniProt:
  • Canonical: Q8DNV6 (Residues: 1-457; Coverage: 100%)
Gene names: murF, spr1514
Sequence domains:
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand 2GN 1 x 2GN
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE BM14
Spacegroup: P6122
Unit cell:
a: 116.156Å b: 116.156Å c: 160.294Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.227 0.224 0.255
Expression system: Escherichia coli DH5[alpha]

Quick links

Citations

5 review citations

Pharmaceutical and medicinal significance of sulfur (SVI)-Containing motifs for drug discovery: A critical review.
Zhao et al. (2019)
4 more

1 mention without citation

Architecture and genomic arrangement of the MurE-MurF bacterial cell wall biosynthesis complex.
Shirakawa et al. (2023)