› 7bgq

X-ray diffraction
1.75Å resolution

14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1019

Released:
DOI: 10.2210/pdb7bgq/pdb
PDB entry 7bgq coloured by chain, front view.
PDB entry 7bgq coloured by chain, side view.
PDB entry 7bgq coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Reversible Covalent Imine-Tethering for Selective Stabilization of 14-3-3 Hub Protein Interactions.
Cossar PJ, Wolter M, van Dijck L, Valenti D, Levy LM, Ottmann C, Brunsveld L
J Am Chem Soc 143 8454-8464 (2021)
PMID: 34047554

Function and Biology Details

Reaction catalysed: 
Peptidylproline (omega=180) = peptidylproline (omega=0)
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
hetero tetramer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-152157 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
14-3-3 protein sigma Chain: A
Molecule details ›
Chain: A
Length: 253 amino acids
Theoretical weight: 28.23 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P31947 (Residues: 1-248; Coverage: 100%)
Gene names: HME1, SFN
Sequence domains: 14-3-3 protein
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 Chain: P
Molecule details ›
Chain: P
Length: 17 amino acids
Theoretical weight: 2.2 KDa
Source organism: Homo sapiens
Expression system: Not provided
UniProt:
  • Canonical: Q13526 (Residues: 61-77; Coverage: 10%)
Gene name: PIN1

Ligands and Environments

3 bound ligands:
Ligand TL8 1 x TL8
Ligand CA 3 x CA
Ligand CL 1 x CL
2 modified residues:
Ligand CSO 1 x CSO
Ligand SEP 1 x SEP

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU MICROMAX-003
Spacegroup: C2221
Unit cell:
a: 82.3Å b: 111.928Å c: 62.427Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.173 0.171 0.208
Expression systems:
  • Escherichia coli
  • Not provided

Quick links

Citations

4 review citations

Reactivity of Covalent Fragments and Their Role in Fragment Based Drug Discovery.
McAulay et al. (2022)
3 more

1 mention without citation

Reversible Covalent Imine-Tethering for Selective Stabilization of 14-3-3 Hub Protein Interactions.
Cossar et al. (2021)