› 4tyo

X-ray diffraction
1.75Å resolution

PPIase in complex with a non-phosphate small molecule inhibitor.

Released:
DOI: 10.2210/pdb4tyo/pdb
PDB entry 4tyo coloured by chain, front view.
PDB entry 4tyo coloured by chain, side view.
PDB entry 4tyo coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Structure-based design of novel human Pin1 inhibitors (III): optimizing affinity beyond the phosphate recognition pocket.
Guo C, Hou X, Dong L, Marakovits J, Greasley S, Dagostino E, Ferre R, Johnson MC, Humphries PS, Li H, Paderes GD, Piraino J, Kraynov E, Murray BW
Bioorg Med Chem Lett 24 4187-91 (2014)
PMID: 25091930

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

2 bound ligands:
Ligand 39X 2 x 39X
Ligand GOL 2 x GOL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU FR-D
Spacegroup: C2
Unit cell:
a: 117.559Å b: 36.525Å c: 51.251Å
α: 90° β: 100.82° γ: 90°
R-values:
R R work R free
0.188 0.187 0.211
Expression system: Escherichia coli

Quick links

Citations

4 review citations

Function of PIN1 in Cancer Development and Its Inhibitors as Cancer Therapeutics.
Yu et al. (2020)
3 more

4 mentions without citation

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