› 3uua

X-ray diffraction
2.05Å resolution

Crystal structure of hERa-LBD (Y537S) in complex with bisphenol-AF

Released:
DOI: 10.2210/pdb3uua/pdb
PDB entry 3uua coloured by chain, front view.
PDB entry 3uua coloured by chain, side view.
PDB entry 3uua coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Structural and mechanistic insights into bisphenols action provide guidelines for risk assessment and discovery of bisphenol A substitutes.
Delfosse V, Grimaldi M, Pons JL, Boulahtouf A, le Maire A, Cavailles V, Labesse G, Bourguet W, Balaguer P
Proc Natl Acad Sci U S A 109 14930-5 (2012)
PMID: 22927406

Function and Biology Details

Reaction catalysed: 
Acetyl-CoA + [protein]-L-lysine = CoA + [protein]-N(6)-acetyl-L-lysine
Biochemical function:
  • not assigned
Biological process:
  • not assigned
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assemblies composition:
hetero tetramer (preferred)
hetero dimer
Assembly name:
PDBe Complex ID:
PDB-CPX-136910 (preferred)
Entry contents:
3 distinct polypeptide molecules
Macromolecules (3 distinct):
Estrogen receptor Chain: A
Molecule details ›
Chain: A
Length: 251 amino acids
Theoretical weight: 28.64 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P03372 (Residues: 302-552; Coverage: 42%)
Gene names: ESR, ESR1, NR3A1
Sequence domains: Ligand-binding domain of nuclear hormone receptor
Structure domains: Retinoid X Receptor
Estrogen receptor Chain: B
Molecule details ›
Chain: B
Length: 251 amino acids
Theoretical weight: 28.66 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P03372 (Residues: 302-552; Coverage: 42%)
Gene names: ESR, ESR1, NR3A1
Sequence domains: Ligand-binding domain of nuclear hormone receptor
Structure domains: Retinoid X Receptor
Nuclear receptor coactivator 1 Chains: F, G
Molecule details ›
Chains: F, G
Length: 13 amino acids
Theoretical weight: 1.59 KDa
Source organism: Homo sapiens
Expression system: Not provided
UniProt:
  • Canonical: Q15788 (Residues: 686-698; Coverage: 1%)
Gene names: BHLHE74, NCOA1, SRC1

Ligands and Environments

1 bound ligand:
Ligand 0CZ 2 x 0CZ
1 modified residue:
Ligand CSO 3 x CSO

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID23-2
Spacegroup: P21
Unit cell:
a: 54.7Å b: 81.95Å c: 58.88Å
α: 90° β: 110.74° γ: 90°
R-values:
R R work R free
0.192 0.19 0.231
Expression systems:
  • Escherichia coli BL21(DE3)
  • Not provided

Quick links

Citations

26 review citations

Potential Mechanisms of Bisphenol A (BPA) Contributing to Human Disease.
Cimmino et al. (2020)
25 more

7 mentions without citation

Versatility or promiscuity: the estrogen receptors, control of ligand selectivity and an update on subtype selective ligands.
Ng et al. (2014)
6 more