Prediction of volatile anesthetic binding sites in proteins.

Prediction of volatile anesthetic binding sites in proteins. Research Abstract Details 

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Prediction of volatile anesthetic binding sites in proteins. Abstract Text:

John H Streiff,Thomas W Allen,Elena Atanasova,Nenad Juranic,Slobodan Macura,Alan R Penheiter,Keith A Jones,

Computational methods designed to predict and visualize ligand protein binding interactions were used to characterize volatile anesthetic (VA) binding sites and unoccupied pockets within the known structures of VAs bound to serum albumin, luciferase, and apoferritin. We found that both the number of protein atoms and methyl hydrogen, which are within approximately 8 A of a potential ligand binding site, are significantly greater in protein pockets where VAs bind. This computational approach was applied to structures of calmodulin (CaM), which have not been determined in complex with a VA. It predicted that VAs bind to [Ca(2+)](4)-CaM, but not to apo-CaM, which we confirmed with isothermal titration calorimetry. The VA binding sites predicted for the structures of [Ca(2+)](4)-CaM are located in hydrophobic pockets that form when the Ca(2+) binding sites in CaM are saturated. The binding of VAs to these hydrophobic pockets is supported by evidence that halothane predominantly makes contact with aliphatic resonances in [Ca(2+)](4)-CaM (nuclear Overhauser effect) and increases the Ca(2+) affinity of CaM (fluorescence spectroscopy). Our computational analysis and experiments indicate that binding of VA to proteins is consistent with the hydrophobic effect and the Meyer-Overton rule.

Prediction of volatile anesthetic binding sites in proteins. Publishing Authors By Initials

JH Streiff,TW Allen,E Atanasova,N Juranic,S Macura,AR Penheiter,KA Jones,

For similar natural sciences: chemistry: chemistry, physical: phase transition: volatilization research abstracts see: natural sciences: chemistry: chemistry, physical: phase transition: volatilization research

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Prediction of volatile anesthetic binding sites in proteins. Journal Published:

PUBLICATION TYPE: Research Support, Non-U.S. Gov

Journal: Biophysical journal

VOLUME: 91

Page Numbers: 3405-14

Journal Abbreviation: Biophys. J.

ISSN: 0006-3495

DAY: 28

MONTH: 07

YEAR: 2006

Prediction of volatile anesthetic binding sites in proteins. Information

Number of References:

LANGUAGE: eng

NlmUniqueID: 370626

Prediction of volatile anesthetic binding sites in proteins. Keywords Mesh Terms:

KEYWORDS: Volatilization

MESH TERMS: methods

Chemical & Substance for Abstract: Prediction of volatile anesthetic binding sites in proteins. Information

Substance Name: Halothane

Registry Number: 151-67-7

Grant and Affiliation Information for Prediction of volatile anesthetic binding sites in proteins.

AFFILIATION: Departments of Anesthesiology and Molecular Pharmacology and Experimental Therapeutics and Biochemistry and Molecular Biology, Mayo College of Medicine, Rochester, Minnesota, USA. streiff.john@mayo.edu

Country: United States

AGENCY: United States NHLBI

GRANT: HL-45532

ACRONYM: HL

MEDLINETA: Biophys J

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