› 7apt

X-ray diffraction
1.13Å resolution

The Fk1 domain of FKBP51 in complex with ((1S,5S,6R)-10-((3,5-dichlorophenyl)sulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)acetic acid

Released:
DOI: 10.2210/pdb7apt/pdb
PDB entry 7apt coloured by chain, front view.
PDB entry 7apt coloured by chain, side view.
PDB entry 7apt coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Picomolar FKBP inhibitors enabled by a single water-displacing methyl group in bicyclic [4.3.1] aza-amides.
Kolos JM, Pomplun S, Jung S, Rieß B, Purder PL, Voll AM, Merz S, Gnatzy M, Geiger TM, Quist-Løkken I, Jatzlau J, Knaus P, Holien T, Bracher A, Meyners C, Czodrowski P, Krewald V, Hausch F
Chem Sci 12 14758-14765 (2021)
PMID: 34820091

Function and Biology Details

Reaction catalysed: 
Peptidylproline (omega=180) = peptidylproline (omega=0)
Biochemical function:
Biological process:
  • not assigned
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-171693 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Peptidyl-prolyl cis-trans isomerase FKBP5 Chain: A
Molecule details ›
Chain: A
Length: 128 amino acids
Theoretical weight: 14.03 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: Q13451 (Residues: 16-140; Coverage: 27%)
Gene names: AIG6, FKBP5, FKBP51
Sequence domains: FKBP-type peptidyl-prolyl cis-trans isomerase

Ligands and Environments

1 bound ligand:
Ligand RRZ 1 x RRZ
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID29
Spacegroup: P212121
Unit cell:
a: 41.92Å b: 54.55Å c: 56.28Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.17 0.167 0.216
Expression system: Escherichia coli

Quick links

Citations

2 review citations

Analysis of the Selective Antagonist SAFit2 as a Chemical Probe for the FK506-Binding Protein 51.
Buffa et al. (2023)
1 more

1 mention without citation

Picomolar FKBP inhibitors enabled by a single water-displacing methyl group in bicyclic [4.3.1] aza-amides.
Kolos et al. (2021)