› 6hgx

X-ray diffraction
2.16Å resolution

Soluble epoxide hydrolase in complex with 1-(4-((4-(tert-butyl)morpholin-2-yl)methoxy)phenyl)-3-cyclohexylurea

Released:
DOI: 10.2210/pdb6hgx/pdb
PDB entry 6hgx coloured by chain, front view.
PDB entry 6hgx coloured by chain, side view.
PDB entry 6hgx coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Computer-Aided Selective Optimization of Side Activities of Talinolol.
Hiesinger K, Kramer JS, Achenbach J, Moser D, Weber J, Wittmann SK, Morisseau C, Angioni C, Geisslinger G, Kahnt AS, Kaiser A, Proschak A, Steinhilber D, Pogoryelov D, Wagner K, Hammock BD, Proschak E
ACS Med Chem Lett 10 899-903 (2019)
PMID: 31223445

Function and Biology Details

Reactions catalysed: 
(9S,10S)-10-hydroxy-9-(phosphonooxy)octadecanoate + H(2)O = (9S,10S)-9,10-dihydroxyoctadecanoate + phosphate
An epoxide + H(2)O = a glycol
Biochemical function:
Biological process:
  • not assigned
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-152745 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Bifunctional epoxide hydrolase 2 Chain: A
Molecule details ›
Chain: A
Length: 346 amino acids
Theoretical weight: 39.65 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P34913 (Residues: 219-219, 222-555; Coverage: 60%)
Gene name: EPHX2
Sequence domains: alpha/beta hydrolase fold

Ligands and Environments

2 bound ligands:
Ligand MG 1 x MG
Ligand G3T 1 x G3T
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID29
Spacegroup: I222
Unit cell:
a: 79.8Å b: 92Å c: 105.7Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.207 0.202 0.254
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

1 citations in other articles

Protostane-type triterpenoids as natural soluble epoxide hydrolase inhibitors: Inhibition potentials and molecular dynamics.
Sun et al. (2020)

2 mentions without citation

Computer-Aided Selective Optimization of Side Activities of Talinolol.
Hiesinger et al. (2019)
1 more