Computational Analysis of the Crystal and Cryo-EM Structures of P-Loop Channels with Drugs.

ABSTRACT: The superfamily of P-loop channels includes various potassium channels, voltage-gated sodium and calcium channels, transient receptor potential channels, and ionotropic glutamate receptors. Despite huge structural and functional diversity of the channels, their pore-forming domain has a conserved folding. In the past two decades, scores of atomic-scale structures of P-loop channels with medically important drugs in the inner pore have been published. High structural diversity of these complexes complicates the comparative analysis of these structures. Here we 3D-aligned structures of drug-bound P-loop channels, compared their geometric characteristics, and analyzed the energetics of ligand-channel interactions. In the superimposed structures drugs occupy most of the sterically available sp

SUBMITTER: Tikhonov DB 

PROVIDER: S-EPMC8348670 | biostudies-literature | 2021 Jul

REPOSITORIES: biostudies-literature