ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

Flexibility of active-site gorge aromatic residues and non-gorge aromatic residues in acetylcholinesterase

Pavan K. GhattyVenkataKrishna, Neelima Chavali, and Edward C. Uberbacher

Computational Biology and Bioinformatics Group, Oak Ridge National Laboratory, Oak Ridge, TN, 37830, USA

E-mail: pkc@ornl.gov

Abstract: The presence of an unusually large number of aromatic residues in the active site gorge of acetylcholinesterase is a subject of great interest. Flexibility of these residues has been suspected to be a key player in controlling the ligand traversal in the gorge. This raises the question of whether the over-representation of aromatic residues in the gorge implies higher-than-normal flexibility of these residues. The current study suggests that it does not. Large changes in the hydrophobic cross-sectional area due to dihedral oscillations are probably the reason of their presence in the gorge.

Keywords: acetylcholine – acetylcholineterase – active site – gorge – aromatic residues

Full paper is available at www.springerlink.com.

DOI: 10.2478/s11696-013-0354-4

Chemical Papers 67 (7) 677–681 (2013)