› 4w9p

X-ray diffraction
1.5Å resolution

The Fk1 domain of FKBP51 in complex with (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-[(1S)-1,2-dihydroxyethyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-one

Released:
DOI: 10.2210/pdb4w9p/pdb
PDB entry 4w9p coloured by chain, front view.
PDB entry 4w9p coloured by chain, side view.
PDB entry 4w9p coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Rational design and asymmetric synthesis of potent and neurotrophic ligands for FK506-binding proteins (FKBPs).
Pomplun S, Wang Y, Kirschner A, Kozany C, Bracher A, Hausch F
Angew Chem Int Ed Engl 54 345-8 (2015)
PMID: 25412894

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, E
Molecule details ›
Chains: A, E
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

2 bound ligands:
Ligand 3JR 2 x 3JR
Ligand ACT 2 x ACT
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID29
Spacegroup: C2
Unit cell:
a: 73.179Å b: 50.674Å c: 69.228Å
α: 90° β: 115.65° γ: 90°
R-values:
R R work R free
0.172 0.17 0.208
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

5 review citations

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

1 mention without citation

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