› 4dhq

X-ray diffraction
1.75Å resolution

Small-molecule inhibitors of 14-3-3 protein-protein interactions from virtual screening

Released:
DOI: 10.2210/pdb4dhq/pdb
PDB entry 4dhq coloured by chain, front view.
PDB entry 4dhq coloured by chain, side view.
PDB entry 4dhq coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Virtual screening and experimental validation reveal novel small-molecule inhibitors of 14-3-3 protein-protein interactions.
Thiel P, Röglin L, Meissner N, Hennig S, Kohlbacher O, Ottmann C
Chem Commun (Camb) 49 8468-70 (2013)
PMID: 23939230

Function and Biology Details

Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-152124 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
14-3-3 protein sigma Chain: A
Molecule details ›
Chain: A
Length: 235 amino acids
Theoretical weight: 26.5 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P31947 (Residues: 1-231; Coverage: 93%)
Gene names: HME1, SFN
Sequence domains: 14-3-3 protein
Structure domains: 14-3-3 domain

Ligands and Environments

4 bound ligands:
Ligand MG 5 x MG
Ligand CL 2 x CL
Ligand GOL 1 x GOL
Ligand Y06 1 x Y06
1 modified residue:
Ligand CSO 1 x CSO

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU MICROMAX-007 HF
Spacegroup: C2221
Unit cell:
a: 82.35Å b: 112.39Å c: 62.6Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.151 0.149 0.189
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

10 review citations

The re-emergence of natural products for drug discovery in the genomics era.
Harvey et al. (2015)
9 more