› 9eu9

X-ray diffraction
1.8Å resolution

The FK1 domain of FKBP51 in complex with SAFit-analog 15i

Released:
DOI: 10.2210/pdb9eu9/pdb
PDB entry 9eu9 coloured by chain, front view.
PDB entry 9eu9 coloured by chain, side view.
PDB entry 9eu9 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
1,4-Pyrazolyl-containing SAFit-analogues are selective FKBP51 inhibitors with improved ligand efficiency and drug-like profile.
Buffa V, Meyners C, Sugiarto WO, Bauder M, Gaali S, Hausch F
ChemMedChem e202400264 (2024)
PMID: 38818693

Function and Biology Details

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

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 Chains: A, B
Molecule details ›
Chains: A, B
Length: 128 amino acids
Theoretical weight: 14 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli 'BL21-Gold(DE3)pLysS AG'
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 A1H7C 2 x A1H7C
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: BESSY BEAMLINE 14.2
Spacegroup: P3221
Unit cell:
a: 48.896Å b: 48.896Å c: 194.925Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.221 0.22 0.257
Expression system: Escherichia coli 'BL21-Gold(DE3)pLysS AG'

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