› 6tx6

X-ray diffraction
0.98Å resolution

CRYSTAL STRUCTURE OF HUMAN FKBP51 FK1 DOMAIN A19T MUTANT IN COMPLEX WITH NICOTINAMIDE

Released:
DOI: 10.2210/pdb6tx6/pdb
PDB entry 6tx6 coloured by chain, front view.
PDB entry 6tx6 coloured by chain, side view.
PDB entry 6tx6 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Hybrid Screening Approach for Very Small Fragments: X-ray and Computational Screening on FKBP51.
Draxler SW, Bauer M, Eickmeier C, Nadal S, Nar H, Rangel Rojas D, Seeliger D, Zeeb M, Fiegen D
J Med Chem 63 5856-5864 (2020)
PMID: 32420743

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
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

3 bound ligands:
Ligand CL 1 x CL
Ligand NA 2 x NA
Ligand NCA 2 x NCA
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X06SA
Spacegroup: P212121
Unit cell:
a: 42.407Å b: 54.372Å c: 56.738Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.111 0.111 0.121
Expression system: Escherichia coli

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Citations

1 review citation

Racemases and epimerases operating through a 1,1-proton transfer mechanism: reactivity, mechanism and inhibition.
Lloyd et al. (2021)
4 other articles