› 3pr0

X-ray diffraction
2.2Å resolution

Crystal Structure of a Covalently Bound alpha-Ketoheterocycle Inhibitor (Phenhexyl/Oxadiazole/Pyridine) to a Humanized Variant of Fatty Acid Amide Hydrolase

Released:
DOI: 10.2210/pdb3pr0/pdb
PDB entry 3pr0 coloured by chain, front view.
PDB entry 3pr0 coloured by chain, side view.
PDB entry 3pr0 coloured by chain, top view.
Source organism: Rattus norvegicus
Primary publication:
Fluoride-mediated capture of a noncovalent bound state of a reversible covalent enzyme inhibitor: X-ray crystallographic analysis of an exceptionally potent α-ketoheterocycle inhibitor of fatty acid amide hydrolase.
Mileni M, Garfunkle J, Ezzili C, Cravatt BF, Stevens RC, Boger DL
J Am Chem Soc 133 4092-100 (2011)
PMID: 21355555

Function and Biology Details

Reaction catalysed: 
Anandamide + H(2)O = arachidonic acid + ethanolamine
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-161319 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Fatty-acid amide hydrolase 1 Chains: A, B
Molecule details ›
Chains: A, B
Length: 573 amino acids
Theoretical weight: 63.11 KDa
Source organism: Rattus norvegicus
Expression system: Escherichia coli BL21
UniProt:
  • Canonical: P97612 (Residues: 30-579; Coverage: 95%)
Gene names: Faah, Faah1
Sequence domains: Amidase
Structure domains: Amidase signature (AS) domain

Ligands and Environments

3 bound ligands:
Ligand JG2 2 x JG2
Ligand CL 1 x CL
Ligand PEG 2 x PEG
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 23-ID-D
Spacegroup: P212121
Unit cell:
a: 102.24Å b: 105.47Å c: 149.15Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.152 0.15 0.19
Expression system: Escherichia coli BL21

Quick links

Citations

3 review citations

Highlights on contemporary recognition and sensing of fluoride anion in solution and in the solid state.
Cametti et al. (2013)
2 more

3 mentions without citation

Fluoride-mediated capture of a noncovalent bound state of a reversible covalent enzyme inhibitor: X-ray crystallographic analysis of an exceptionally potent α-ketoheterocycle inhibitor of fatty acid amide hydrolase.
Mileni et al. (2011)
2 more