Lee C.-CMANUEL MAESTRE-REYNAHsu K.-CWang H.-CLiu C.-IJeng W.-YLin L.-LWood RChou C.-CYang J.-MWang A.H.-J.2022-11-112022-11-11201414337851https://www.scopus.com/inward/record.uri?eid=2-s2.0-84915748746&doi=10.1002%2fanie.201405664&partnerID=40&md5=dc7037ef56a107a3069f41f06715d29ehttps://scholars.lib.ntu.edu.tw/handle/123456789/624880Crown 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. © 2014 The Authors.Crown compounds; Crystal growth; Molecular dynamics; Protein engineering; Protein surfacesAmino acids; Catalysis; Crystal growth; Ethers; Ligands; Molecular dynamics; Polyethylene glycols; Proteins; Biophysical methods; Crown compounds; Domain-domain interactions; Intermolecular interactions; Low molecular weight; Molecular dynamics simulations; Protein engineering; Protein surface; Crown ethers; ether derivative; anatomic model; chemical structure; chemistry; molecular dynamics; protein engineering; surface property; Ethers, Cyclic; Models, Anatomic; Models, Molecular; Molecular Dynamics Simulation; Protein Engineering; Surface Propertiesjournal article10.1002/anie.201405664252876062-s2.0-84915748746