› 5diu

X-ray diffraction
1.3Å resolution

The Fk1 domain of FKBP51 in complex with the new synthetic ligand 2-(3-((R)-1-((S)-1-((S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl)piperidine-2-carboxamido)-3-(3,4-dimethoxyphenyl)propyl)phenoxy)acetic acid

Released:
DOI: 10.2210/pdb5diu/pdb
PDB entry 5diu coloured by chain, front view.
PDB entry 5diu coloured by chain, side view.
PDB entry 5diu coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Rapid, Structure-Based Exploration of Pipecolic Acid Amides as Novel Selective Antagonists of the FK506-Binding Protein 51.
Gaali S, Feng X, Hähle A, Sippel C, Bracher A, Hausch F
J Med Chem 59 2410-22 (2016)
PMID: 26954324

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 BL21(DE3)
UniProt:
  • Canonical: Q13451 (Residues: 16-140; Coverage: 27%)
Gene names: AIG6, FKBP5, FKBP51
Sequence domains: FKBP-type peptidyl-prolyl cis-trans isomerase
Structure domains: Chitinase A; domain 3

Ligands and Environments

1 bound ligand:
Ligand 5BG 1 x 5BG
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X10SA
Spacegroup: P212121
Unit cell:
a: 45.029Å b: 48.414Å c: 56.852Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.146 0.144 0.185
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

7 review citations

FKBP Ligands-Where We Are and Where to Go?
Kolos et al. (2018)
6 more

1 mention without citation

Discovery of pentapeptide-inhibitor hits targeting FKBP51 by combining computational modeling and X-ray crystallography.
Han et al. (2021)