› 7o3p

X-ray diffraction
1.4Å resolution

14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-116

Released:
DOI: 10.2210/pdb7o3p/pdb
PDB entry 7o3p coloured by chain, front view.
PDB entry 7o3p coloured by chain, side view.
PDB entry 7o3p coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-κB-Utilizing a Reversible Covalent Tethering Approach.
Wolter M, Valenti D, Cossar PJ, Hristeva S, Levy LM, Genski T, Hoffmann T, Brunsveld L, Tzalis D, Ottmann C
J Med Chem 64 8423-8436 (2021)
PMID: 34076416

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-152152 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
14-3-3 protein sigma Chain: A
Molecule details ›
Chain: A
Length: 236 amino acids
Theoretical weight: 26.56 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P31947 (Residues: 1-231; Coverage: 93%)
Gene names: HME1, SFN
Sequence domains: 14-3-3 protein
Transcription factor p65 Chain: P
Molecule details ›
Chain: P
Length: 13 amino acids
Theoretical weight: 1.41 KDa
Source organism: Homo sapiens
Expression system: Not provided
UniProt:
  • Canonical: Q04206 (Residues: 39-51; Coverage: 2%)
Gene names: NFKB3, RELA

Ligands and Environments

5 bound ligands:
Ligand CL 2 x CL
Ligand CA 1 x CA
Ligand GOL 1 x GOL
Ligand PEG 1 x PEG
Ligand V1K 1 x V1K
2 modified residues:
Ligand CSO 1 x CSO
Ligand SEP 1 x SEP

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I03
Spacegroup: C2221
Unit cell:
a: 82.396Å b: 112.351Å c: 62.622Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.177 0.176 0.198
Expression systems:
  • Escherichia coli
  • Not provided

Quick links

Citations

2 review citations

Molecular glues modulate protein functions by inducing protein aggregation: A promising therapeutic strategy of small molecules for disease treatment.
Wu et al. (2022)
1 more

1 mention without citation

An Exploration of Chemical Properties Required for Cooperative Stabilization of the 14-3-3 Interaction with NF-κB-Utilizing a Reversible Covalent Tethering Approach.
Wolter et al. (2021)