Jun 10, 2004

Acetylcholinesterase: enhanced fluctuations and alternative routes to the active site in the complex with fasciculin-2

Journal of the American Chemical Society
Jennifer M BuiJ Andrew McCammon

Abstract

A 15 ns molecular dynamics simulation is reported for the complex of mouse acetylcholinesterase (mAChE) and the protein neurotoxin fasciculin-2. As compared to a 15 ns simulation of apo-mAChE, the structural fluctuations of the enzyme are substantially increased in magnitude for the enzyme in the complex. Fluctuations of part of the long omega loop (residues 69-96) are particularly enhanced. This loop forms one wall of the active site, and the enhanced fluctuations lead to additional routes of access to the active site.

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Mentioned in this Paper

Molecular Dynamics
Fluctuation
Acylation
Hydrophid Venoms
Plasma Protein Binding Capacity
Protein Conformation
Acetylcholinesterase
Acetylcholinesterase Measurement
Fasciculin
ACHE Gene

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