› 5tyo

X-ray diffraction
1.57Å resolution

alpha-esterase-7 in complex with [3-(benzyloxy)-4-methylphenyl]borinic acid

Released:
DOI: 10.2210/pdb5tyo/pdb
PDB entry 5tyo coloured by chain, front view.
PDB entry 5tyo coloured by chain, side view.
PDB entry 5tyo coloured by chain, top view.
Source organism: Lucilia cuprina
Primary publication:
Overcoming insecticide resistance through computational inhibitor design.
Correy GJ, Zaidman D, Harmelin A, Carvalho S, Mabbitt PD, Calaora V, James PJ, Kotze AC, Jackson CJ, London N
Proc Natl Acad Sci U S A 116 21012-21021 (2019)
PMID: 31575743

Function and Biology Details

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

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-173217 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Carboxylic ester hydrolase Chain: A
Molecule details ›
Chain: A
Length: 577 amino acids
Theoretical weight: 66.39 KDa
Source organism: Lucilia cuprina
Expression system: Escherichia coli
UniProt:
  • Canonical: Q25252 (Residues: 1-570; Coverage: 100%)
Gene name: LcaE7
Sequence domains: Carboxylesterase family
Structure domains: alpha/beta hydrolase

Ligands and Environments

1 bound ligand:
Ligand 7NM 1 x 7NM
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Spacegroup: C2221
Unit cell:
a: 49.082Å b: 101.219Å c: 222.805Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.207 0.206 0.236
Expression system: Escherichia coli

Quick links

Citations

1 review citation

Recent developments in the medicinal chemistry of single boron atom-containing compounds.
Song et al. (2021)
7 other articles

1 mention without citation

Overcoming insecticide resistance through computational inhibitor design.
Correy et al. (2019)