Journal Article

FZJ-2026-01275

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Evidence for Epibatidine Binding to the Desensitization Gate in α7 nAChR from Molecular Dynamics Simulations and Cryo-EM

Kaiser, J. ; Gertzen, C. G. W. ; Mann, D.FZJ* ; Sachse, C.FZJ* ; Gohlke, H. (Corresponding author)FZJ*

2026
American Chemical Society Washington, DC

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Please use a persistent id in citations: doi:10.1021/acs.jcim.5c02384  doi:10.34734/FZJ-2026-01275

Abstract: The homopentameric α7-nicotinic acetylcholine receptor (nAChR) is a ligand-gated ion channel widely expressed in the human nervous system and susceptible to allosteric modulation. A recent cryo-EM structure (EMD 22983; PDB ID 7KOX) revealed unassigned Coulomb density. Unbiased molecular dynamics simulations of buffer components around α7-nAChR show that (±)-epibatidine can occupy not only the orthosteric site but also the pore near the desensitization gate, consistent with the unmodeled Coulomb density and expanding the receptor’s pocketome.

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Contributing Institute(s):

1. Bioinformatik (IBG-4)
2. Strukturbiologie (ER-C-3)

Research Program(s):

1. 2171 - Biological and environmental resources for sustainable use (POF4-217) (POF4-217)
2. 5352 - Understanding the Functionality of Soft Matter and Biomolecular Systems (POF4-535) (POF4-535)
3. 5241 - Molecular Information Processing in Cellular Systems (POF4-524) (POF4-524)

Appears in the scientific report 2026

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Database coverage:
; ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; Essential Science Indicators ; IF >= 5 ; JCR ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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