› 7orz

X-ray diffraction
1.85Å resolution

Crystal structure of UDP-N-acetylenolpyruvoylglucosamine reductase (MurB) from Pseudomonas aeruginosa in complex with FAD and a pyrazole derivative (fragment 18)

Released:
DOI: 10.2210/pdb7orz/pdb
PDB entry 7orz coloured by chain, front view.
PDB entry 7orz coloured by chain, side view.
PDB entry 7orz coloured by chain, top view.
Source organism: Pseudomonas aeruginosa PAO1
Primary publication:
Discovery of Novel Inhibitors of Uridine Diphosphate-N-Acetylenolpyruvylglucosamine Reductase (MurB) from Pseudomonas aeruginosa, an Opportunistic Infectious Agent Causing Death in Cystic Fibrosis Patients.
Acebrón-García-de-Eulate M, Mayol-Llinàs J, Holland MTO, Kim SY, Brown KP, Marchetti C, Hess J, Di Pietro O, Mendes V, Abell C, Floto RA, Coyne AG, Blundell TL
J Med Chem 65 2149-2173 (2022)
PMID: 35080396

Function and Biology Details

Reaction catalysed: 
UDP-N-acetyl-alpha-D-muramate + NADP(+) = UDP-N-acetyl-3-O-(1-carboxyvinyl)-alpha-D-glucosamine + NADPH
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-191201 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
UDP-N-acetylenolpyruvoylglucosamine reductase Chain: A
Molecule details ›
Chain: A
Length: 337 amino acids
Theoretical weight: 37.46 KDa
Source organism: Pseudomonas aeruginosa PAO1
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: Q9HZM7 (Residues: 3-339; Coverage: 99%)
Gene names: PA2977, murB
Sequence domains:

Ligands and Environments


Cofactor: Ligand FAD 1 x FAD
2 bound ligands:
Ligand 0IM 1 x 0IM
Ligand GOL 1 x GOL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I04-1
Spacegroup: P61
Unit cell:
a: 88.059Å b: 88.059Å c: 101.088Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.209 0.207 0.252
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

1 review citation

Breaking down the cell wall: Still an attractive antibacterial strategy.
Zhou et al. (2022)
1 other article

1 mention without citation

Discovery of Novel Inhibitors of Uridine Diphosphate-N-Acetylenolpyruvylglucosamine Reductase (MurB) from Pseudomonas aeruginosa, an Opportunistic Infectious Agent Causing Death in Cystic Fibrosis Patients.
Acebrón-García-de-Eulate et al. (2022)