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› 6mae

X-ray diffraction
1.8Å resolution

CHAIN A. UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase PA-LPXC Complexed with (R)-3-((S)-3-(4-(cyclopropylethynyl)phenyl)-2-oxooxazolidin-5-yl)-N-hydroxy-2-methyl-2-(methylsulfonyl)propenamide

Released:
DOI: 10.2210/pdb6mae/pdb
Model geometry
Fit model/data
PDB entry 6mae coloured by chain, front view.
PDB entry 6mae coloured by chain, side view.
PDB entry 6mae coloured by chain, top view.
Source organism: Pseudomonas aeruginosa PAO1
Primary publication:
Application of Virtual Screening to the Identification of New LpxC Inhibitor Chemotypes, Oxazolidinone and Isoxazoline.
Lee PS, Lapointe G, Madera AM, Simmons RL, Xu W, Yifru A, Tjandra M, Karur S, Rico A, Thompson K, Bojkovic J, Xie L, Uehara K, Liu A, Shu W, Bellamacina C, McKenney D, Morris L, Tonn GR, Osborne C, Benton BM, McDowell L, Fu J, Sweeney ZK
J Med Chem 61 9360-9370 (2018)
PMID: 30226381

Function and Biology Details

Reaction catalysed: 
a UDP-3-O-[(3R)-3-hydroxyacyl]-N-acetyl-alpha-D-glucosamine + H2O =a UDP-3-O-[(3R)-3-hydroxyacyl]-alpha-D-glucosamine + acetate.
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-155612 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
UDP-3-O-acyl-N-acetylglucosamine deacetylase Chain: A
Molecule details ›
Chain: A
Length: 299 amino acids
Theoretical weight: 33.16 KDa
Source organism: Pseudomonas aeruginosa PAO1
UniProt:
  • Canonical: P47205 (Residues: 1-299; Coverage: 99%)
Gene names: PA4406, envA, lpxC
Sequence domains: UDP-3-O-acyl N-acetylglycosamine deacetylase
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand JBA 1 x JBA
Ligand ZN 1 x ZN
No modified residues

Experiments and Validation Details

wwPDB Validation report is not available for this entry.
X-ray source: ALS BEAMLINE 5.0.2
Spacegroup: P21
Unit cell:
a: 36.002Å b: 67.346Å c: 62.864Å
α: 90° β: 90.47° γ: 90°
R-values:
R R work R free
0.161 0.159 0.199

Quick links

Citations

3 review citations

Nitrile Oxide, Alkenes, Dipolar Cycloaddition, Isomerization and Metathesis Involved in the Syntheses of 2-Isoxazolines.
Krompiec et al. (2023)
2 more

1 mention without citation

Mutations Reducing In Vitro Susceptibility to Novel LpxC Inhibitors in Pseudomonas aeruginosa and Interplay of Efflux and Nonefflux Mechanisms.
Jones et al. (2019)