› 6mrg

X-ray diffraction
2.77Å resolution

FAAH bound to non covalent inhibitor

Released:
DOI: 10.2210/pdb6mrg/pdb
PDB entry 6mrg coloured by chain, front view.
PDB entry 6mrg coloured by chain, side view.
PDB entry 6mrg coloured by chain, top view.
Source organism: Rattus norvegicus
Primary publication:
Predicting the Binding of Fatty Acid Amide Hydrolase Inhibitors by Free Energy Perturbation.
Saha A, Shih AY, Mirzadegan T, Seierstad M
J Chem Theory Comput 14 5815-5822 (2018)
PMID: 30289722

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:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-161318 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Fatty-acid amide hydrolase 1 Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 580 amino acids
Theoretical weight: 63.78 KDa
Source organism: Rattus norvegicus
Expression system: Escherichia coli
UniProt:
  • Canonical: P97612 (Residues: 32-579; Coverage: 95%)
Gene names: Faah, Faah1
Sequence domains: Amidase
Structure domains: Amidase signature (AS) domain

Ligands and Environments

1 bound ligand:
Ligand JXV 4 x JXV
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X06SA
Spacegroup: C2221
Unit cell:
a: 144.208Å b: 152.014Å c: 299.914Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.192 0.195 0.24
Expression system: Escherichia coli

Quick links

Citations

5 citation in other articles

Fast and Effective Prediction of the Absolute Binding Free Energies of Covalent Inhibitors of SARS-CoV-2 Main Protease and 20S Proteasome.
Zhou et al. (2022)
4 more

3 mentions without citation

Automated, Accurate, and Scalable Relative Protein-Ligand Binding Free-Energy Calculations Using Lambda Dynamics.
Raman et al. (2020)
2 more