3WH0: Structure Of Pin1 Complex With 18-crown-6

Crown ethers are small, cyclic polyethers that have found wide-spread use in phase-transfer catalysis and, to a certain degree, in protein chemistry. Crown ethers readily bind metallic and organic cations, including positively charged amino acid side chains. We elucidated the crystal structures of several protein-crown ether co-crystals grown in the presence of 18-crown-6. We then employed biophysical methods and molecular dynamics simulations to compare these complexes with the corresponding apoproteins and with similar complexes with ring-shaped low-molecular-weight polyethylene glycols. Our studies show that crown ethers can modify protein surface behavior dramatically by stabilizing either intra- or intermolecular interactions. Consequently, we propose that crown ethers can be used to modulate a wide variety of protein surface behaviors, such as oligomerization, domain-domain interactions, stabilization in organic solvents, and crystallization.
PDB ID: 3WH0Download
MMDB ID: 123756
PDB Deposition Date: 2013/8/20
Updated in MMDB: 2014/10
Experimental Method:
x-ray diffraction
Resolution: 1.6  Å
Source Organism:
Similar Structures:
Biological Unit for 3WH0: monomeric; determined by author and by software (PISA)
Molecular Components in 3WH0
Label Count Molecule
Protein (1 molecule)
Peptidyl-prolyl Cis-trans Isomerase Nima-interacting 1(Gene symbol: PIN1)
Molecule annotation
Chemicals (4 molecules)
* Click molecule labels to explore molecular sequence information.

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