Structural basis for modulation of human Na<sub>V</sub>1.3 by clinical drug and selective antagonist.

Li, Xiaojing; Xu, Feng; Xu, Hao; Zhang, Shuli; Gao, Yiwei; Zhang, Hongwei; Dong, Yanli; Zheng, Yanchun et al. · Nat Commun · 2022

basic_science · Level V

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Abstract

Voltage-gated sodium (Na<sub>V</sub>) channels play fundamental roles in initiating and propagating action potentials. Na<sub>V</sub>1.3 is involved in numerous physiological processes including neuronal development, hormone secretion and pain perception. Here we report structures of human Na<sub>V</sub>1.3/β1/β2 in complex with clinically-used drug bulleyaconitine A and selective antagonist ICA121431. Bulleyaconitine A is located around domain I-II fenestration, providing the detailed view of the site-2 neurotoxin binding site. It partially blocks ion path and expands the pore-lining helices, elucidating how the bulleyaconitine A reduces peak amplitude but improves channel open probability. In contrast, ICA121431 preferentially binds to activated domain IV voltage-sensor, consequently strengthens the Ile-Phe-Met motif binding to its receptor site, stabilizes the channel in inactivated state, revealing an allosterically inhibitory mechanism of Na<sub>V</sub> channels. Our results provide structural details of distinct small-molecular modulators binding sites, elucidate molecular mechanisms of their action on Na<sub>V</sub> channels and pave a way for subtype-selective therapeutic development.

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