› 1j4r

X-ray diffraction
1.8Å resolution

FK506 BINDING PROTEIN COMPLEXED WITH FKB-001

Released:
DOI: 10.2210/pdb1j4r/pdb
PDB entry 1j4r coloured by chain, front view.
PDB entry 1j4r coloured by chain, side view.
PDB entry 1j4r coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
2-Aryl-2,2-difluoroacetamide FKBP12 ligands: synthesis and X-ray structural studies.
Dubowchik GM, Vrudhula VM, Dasgupta B, Ditta J, Chen T, Sheriff S, Sipman K, Witmer M, Tredup J, Vyas DM, Verdoorn TA, Bollini S, Vinitsky A
Org Lett 3 3987-90 (2001)
PMID: 11735566

Function and Biology Details

Reaction catalysed: 
Peptidylproline (omega=180) = peptidylproline (omega=0)
Biochemical function:
Biological process:
Cellular component:
Sequence domains:
Structure domain:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-158812 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Peptidyl-prolyl cis-trans isomerase FKBP1A Chains: A, B, D
Molecule details ›
Chains: A, B, D
Length: 107 amino acids
Theoretical weight: 11.84 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P62942 (Residues: 2-108; Coverage: 99%)
Gene names: FKBP1, FKBP12, FKBP1A
Sequence domains: FKBP-type peptidyl-prolyl cis-trans isomerase
Structure domains: Chitinase A; domain 3

Ligands and Environments

3 bound ligands:
Ligand 001 3 x 001
Ligand GOL 1 x GOL
Ligand SO4 2 x SO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RU200
Spacegroup: P32
Unit cell:
a: 56Å b: 56Å c: 78.4Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.205 0.205 0.249
Expression system: Escherichia coli

Quick links

Citations

2 review citations

Peptidyl-prolyl isomerase inhibitors.
Wang et al. (2006)
1 more

2 mentions without citation

The structure of a Burkholderia pseudomallei immunophilin-inhibitor complex reveals new approaches to antimicrobial development.
Norville et al. (2011)
1 more