› 3vhv

X-ray diffraction
1.35Å resolution

Mineralocorticoid receptor ligand-binding domain with non-steroidal antagonist

Released:
DOI: 10.2210/pdb3vhv/pdb
PDB entry 3vhv coloured by chain, front view.
PDB entry 3vhv coloured by chain, side view.
PDB entry 3vhv coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Identification of benzoxazin-3-one derivatives as novel, potent, and selective nonsteroidal mineralocorticoid receptor antagonists.
Hasui T, Matsunaga N, Ora T, Ohyabu N, Nishigaki N, Imura Y, Igata Y, Matsui H, Motoyaji T, Tanaka T, Habuka N, Sogabe S, Ono M, Siedem CS, Tang TP, Gauthier C, De Meese LA, Boyd SA, Fukumoto S
J Med Chem 54 8616-31 (2011)
PMID: 22074142

Function and Biology Details

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

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-140040 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Mineralocorticoid receptor Chain: A
Molecule details ›
Chain: A
Length: 260 amino acids
Theoretical weight: 30.16 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P08235 (Residues: 727-984; Coverage: 26%)
Gene names: MCR, MLR, NR3C2
Sequence domains: Ligand-binding domain of nuclear hormone receptor
Structure domains: Retinoid X Receptor

Ligands and Environments

4 bound ligands:
Ligand LD1 1 x LD1
Ligand LD2 1 x LD2
Ligand EDO 2 x EDO
Ligand K 1 x K
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 5.0.3
Spacegroup: P32
Unit cell:
a: 62.612Å b: 62.612Å c: 75.504Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.142 0.141 0.167
Expression system: Escherichia coli

Quick links

Citations

4 review citations

Nonsteroidal antagonists of the mineralocorticoid receptor.
Kolkhof et al. (2015)
3 more

5 mentions without citation

Structural protein-ligand interaction fingerprints (SPLIF) for structure-based virtual screening: method and benchmark study.
Da et al. (2014)
4 more