› 3ikg

X-ray diffraction
1.86Å resolution

Structure-Based Design of Novel PIN1 Inhibitors (I)

Released:
DOI: 10.2210/pdb3ikg/pdb
PDB entry 3ikg coloured by chain, front view.
PDB entry 3ikg coloured by chain, side view.
PDB entry 3ikg coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Structure-based design of novel human Pin1 inhibitors (I).
Guo C, Hou X, Dong L, Dagostino E, Greasley S, Ferre R, Marakovits J, Johnson MC, Matthews D, Mroczkowski B, Parge H, Vanarsdale T, Popoff I, Piraino J, Margosiak S, Thomson J, Los G, Murray BW
Bioorg Med Chem Lett 19 5613-6 (2009)
PMID: 19729306

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-171737 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 Chains: A, B
Molecule details ›
Chains: A, B
Length: 123 amino acids
Theoretical weight: 13.66 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: Q13526 (Residues: 45-163; Coverage: 73%)
Gene name: PIN1
Sequence domains: PPIC-type PPIASE domain
Structure domains: Chitinase A; domain 3

Ligands and Environments

1 bound ligand:
Ligand J8Z 2 x J8Z
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RUH2R
Spacegroup: C2
Unit cell:
a: 118.255Å b: 36.53Å c: 51.32Å
α: 90° β: 100.4° γ: 90°
R-values:
R R work R free
0.206 0.206 not available
Expression system: Escherichia coli

Quick links

Citations

10 review citations

The isomerase PIN1 controls numerous cancer-driving pathways and is a unique drug target.
Zhou et al. (2016)
9 more

5 mentions without citation

Peptidyl-Proline Isomerases (PPIases): Targets for Natural Products and Natural Product-Inspired Compounds.
Dunyak et al. (2016)
4 more