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

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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.

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Authors and Affiliations

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

    Pavan K. GhattyVenkataKrishna & Edward C. Uberbacher

  2. Bradley Department of Electrical & Computer Engineering, Virginia Tech, Blacksburg, VA, 24061-0111, USA

    Neelima Chavali

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  1. Pavan K. GhattyVenkataKrishna
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  2. Neelima Chavali
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  3. Edward C. Uberbacher
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Correspondence to Pavan K. GhattyVenkataKrishna.

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GhattyVenkataKrishna, P.K., Chavali, N. & Uberbacher, E.C. Flexibility of active-site gorge aromatic residues and non-gorge aromatic residues in acetylcholinesterase. Chem. Pap. 67, 677–681 (2013). https://doi.org/10.2478/s11696-013-0354-4

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  • DOI: https://doi.org/10.2478/s11696-013-0354-4

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