✦ LIBER ✦

Dynamical properties of fasciculin-2

✍ Scribed by Nathan A. Baker; Volkhard Helms; J. Andrew McCammon

Publisher: John Wiley and Sons
Year: 1999
Tongue: English
Weight: 150 KB
Volume: 36
Category: Article
ISSN: 0887-3585
DOI: 10.1002/(sici)1097-0134(19990901)36:4<447::aid-prot8>3.0.co;2-e

No coin nor oath required. For personal study only.

✦ Synopsis

Fasciculin-2 (FAS2) is a potent protein inhibitor of the hydrolytic enzyme acetylcholinesterase. A 2-ns isobaric-isothermal ensemble molecular dynamics simulation of this toxin was performed to examine the dynamic structural properties which may play a role in this inhibition. Conformational fluctuations of the FAS2 protein were examined by a variety of techniques to identify flexible residues and determine their characteristic motion. The tips of the toxin ''finger'' loops and the turn connecting loops I and II were found to fluctuate, while the rest of the protein remained fairly rigid throughout the simulation. Finally, the structural fluctuations were compared to NMR data of fluctuations on a similar timescale in a related three-finger toxin. The molecular dynamics results were in good qualitative agreement with the experimental measurements. Proteins 1999;36:447-453.

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