› 3ppm

X-ray diffraction
1.78Å resolution

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

Released:
DOI: 10.2210/pdb3ppm/pdb
PDB entry 3ppm coloured by chain, front view.
PDB entry 3ppm coloured by chain, side view.
PDB entry 3ppm 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

5 bound ligands:
Ligand JG1 2 x JG1
Ligand CL 3 x CL
Ligand F 2 x F
Ligand PEG 4 x PEG
Ligand 1DO 1 x 1DO
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL11-1
Spacegroup: P3221
Unit cell:
a: 103.692Å b: 103.692Å c: 254.705Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.152 0.151 0.176
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

9 mentions without citation

Joint estimation of chemical shift and quantitative susceptibility mapping (chemical QSM).
Dimov et al. (2015)
8 more