› 4drk

X-ray diffraction
1.5Å resolution

EVALUATION OF SYNTHETIC FK506 ANALOGS AS LIGANDS FOR FKBP51 AND FKBP52: COMPLEX OF FKBP51 WITH {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid

Released:
DOI: 10.2210/pdb4drk/pdb
PDB entry 4drk coloured by chain, front view.
PDB entry 4drk coloured by chain, side view.
PDB entry 4drk coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Evaluation of synthetic FK506 analogues as ligands for the FK506-binding proteins 51 and 52.
Gopalakrishnan R, Kozany C, Gaali S, Kress C, Hoogeland B, Bracher A, Hausch F
J Med Chem 55 4114-22 (2012)
PMID: 22455444

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 Chains: A, B
Molecule details ›
Chains: A, B
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 I63 2 x I63
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID23-1
Spacegroup: P212121
Unit cell:
a: 56.161Å b: 62.291Å c: 69.676Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.168 0.166 0.2
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

9 review citations

Is the HPA Axis as Target for Depression Outdated, or Is There a New Hope?
Menke A. (2019)
8 more

3 mentions without citation

Roles of Prolyl Isomerases in RNA-Mediated Gene Expression.
Thapar R. (2015)
2 more