› 6ygj

X-ray diffraction
2.07Å resolution

small-molecule stabilizer of 14-3-3 and the Carbohydrate Response Element Binding Protein (ChREBP) protein-protein interaction

Released:
DOI: 10.2210/pdb6ygj/pdb
PDB entry 6ygj coloured by chain, front view.
PDB entry 6ygj coloured by chain, side view.
PDB entry 6ygj coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Structure-based evolution of a promiscuous inhibitor to a selective stabilizer of protein-protein interactions.
Sijbesma E, Visser E, Plitzko K, Thiel P, Milroy LG, Kaiser M, Brunsveld L, Ottmann C
Nat Commun 11 3954 (2020)
PMID: 32770072

Function and Biology Details

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

Structure analysis Details

Assembly composition:
hetero tetramer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-152112 (preferred)
Entry contents:
3 distinct polypeptide molecules
Macromolecules (3 distinct):
14-3-3 protein beta/alpha Chain: A
Molecule details ›
Chain: A
Length: 229 amino acids
Theoretical weight: 26.35 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P31946 (Residues: 4-232; Coverage: 93%)
Gene name: YWHAB
Sequence domains: 14-3-3 protein
Carbohydrate-responsive element-binding protein Chains: B, I
Molecule details ›
Chains: B, I
Length: 21 amino acids
Theoretical weight: 2.77 KDa
Source organism: Homo sapiens
Expression system: Not provided
UniProt:
  • Canonical: Q9NP71 (Residues: 117-137; Coverage: 3%)
Gene names: BHLHD14, MIO, MLXIPL, WBSCR14
14-3-3 protein beta/alpha Chain: F
Molecule details ›
Chain: F
Length: 231 amino acids
Theoretical weight: 26.58 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P31946 (Residues: 2-232; Coverage: 94%)
Gene name: YWHAB
Sequence domains: 14-3-3 protein

Ligands and Environments

1 bound ligand:
Ligand OQE 2 x OQE
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: PETRA III, DESY BEAMLINE P11
Spacegroup: C2
Unit cell:
a: 98.787Å b: 76.686Å c: 90.289Å
α: 90° β: 119.22° γ: 90°
R-values:
R R work R free
0.224 0.221 0.277
Expression systems:
  • Escherichia coli
  • Not provided

Quick links

Citations

6 review citations

Mapping, Structure and Modulation of PPI.
Martino et al. (2021)
5 more

2 mentions without citation

Structure-based evolution of a promiscuous inhibitor to a selective stabilizer of protein-protein interactions.
Sijbesma et al. (2020)
1 more