› 7awf

X-ray diffraction
1.4Å resolution

The Fk1 domain of FKBP51 in complex with (2R,5S,12R)-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-15,15,16-trimethyl-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^5,^10]tetracosa-1(24),20,22-triene-4,11,14,17-tetrone

Released:
DOI: 10.2210/pdb7awf/pdb
PDB entry 7awf coloured by chain, front view.
PDB entry 7awf coloured by chain, side view.
PDB entry 7awf coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Macrocyclic FKBP51 Ligands Define a Transient Binding Mode with Enhanced Selectivity.
Voll AM, Meyners C, Taubert MC, Bajaj T, Heymann T, Merz S, Charalampidou A, Kolos J, Purder PL, Geiger TM, Wessig P, Gassen NC, Bracher A, Hausch F
OpenAccess logo Angew Chem Int Ed Engl 60 13257-13263 (2021)
PMID: 33843131

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 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 S8N 1 x S8N
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X06SA
Spacegroup: P212121
Unit cell:
a: 42.46Å b: 50.066Å c: 58.781Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.197 0.194 0.243
Expression system: Escherichia coli

Quick links

Citations

1 review citation

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

2 mentions without citation

Macrocyclic FKBP51 Ligands Define a Transient Binding Mode with Enhanced Selectivity.
Voll et al. (2021)
1 more