› 4jfi

X-ray diffraction
1.05Å resolution

Increasing the Efficiency Efficiency of Ligands for the FK506-Binding Protein 51 by Conformational Control: Complex of FKBP51 with compound 1-[(9S,13R,13aR)-1,3-dimethoxy-8-oxo-5,8,9,10,11,12,13,13a-octahydro-6H-9,13-epiminoazocino[2,1-a]isoquinolin-14-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione

Released:
DOI: 10.2210/pdb4jfi/pdb
PDB entry 4jfi coloured by chain, front view.
PDB entry 4jfi coloured by chain, side view.
PDB entry 4jfi coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Increasing the efficiency of ligands for FK506-binding protein 51 by conformational control.
Wang Y, Kirschner A, Fabian AK, Gopalakrishnan R, Kress C, Hoogeland B, Koch U, Kozany C, Bracher A, Hausch F
J Med Chem 56 3922-35 (2013)
PMID: 23647266

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: 127 amino acids
Theoretical weight: 13.9 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: Q13451 (Residues: 16-139; 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

3 bound ligands:
Ligand 1KT 1 x 1KT
Ligand DMS 1 x DMS
Ligand GOL 1 x GOL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X10SA
Spacegroup: P212121
Unit cell:
a: 42.051Å b: 54.192Å c: 55.96Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.138 0.137 0.158
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

8 review citations

Gene-environment interactions at the FKBP5 locus: sensitive periods, mechanisms and pleiotropism.
Zannas et al. (2014)
7 more

2 mentions without citation

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