› 3t0m

X-ray diffraction
1.62Å resolution

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

Released:
DOI: 10.2210/pdb3t0m/pdb
PDB entry 3t0m coloured by chain, front view.
PDB entry 3t0m coloured by chain, side view.
PDB entry 3t0m 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: 26.49 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 2CT 1 x 2CT
Ligand GOL 2 x GOL
Ligand CL 2 x CL
Ligand MG 3 x MG
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X10SA, RIGAKU MICROMAX-007 HF
Spacegroup: C2221
Unit cell:
a: 82.09Å b: 112.3Å c: 62.37Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.157 0.155 0.198
Expression system: Escherichia coli BL21(DE3)

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Citations

10 review citations

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