3WH0 : Structure of Pin1 Complex with 18-crown-6

  • Chia-I Liu (Contributor)
  • C.-C. Lee (Contributor)
  • A.H.-J. Wang (Contributor)
  • W.Y. Jeng (Contributor)

資料集

Description

Experimental Technique/Method:X-RAY DIFFRACTION
Resolution:1.6
Classification:ISOMERASE
Release Date:2014-10-15
Deposition Date:2013-08-20
Revision Date:
Molecular Weight:18964.14
Macromolecule Type:Protein
Residue Count:163
Atom Site Count:1205
DOI:10.2210/pdb3wh0/pdb

Abstract:
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.
可用日期十月 15 2014
發行者Unknown Publisher

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