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Article

Dynamical model of the CLC-2 ion channel reveals conformational changes associated with selectivity-filter gating.

PLoS computational biology - 1 Mar 2020

McKiernan Keri A, Koster Anna K, Maduke Merritt, Pande Vijay S

Abstract excerpt

This work reports a dynamical Markov state model of CLC-2 "fast" (pore) gating, based on 600 microseconds of molecular dynamics (MD) simulation. In the starting conformation of our CLC-2 model, both outer and inner channel gates are closed. The first conformational change in our dataset involves rotation of the inner-gate backbone along residues S168-G169-I170. This change is strikingly similar to that observed...

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Identifiers

PMID: 32226009
DOI: 10.1371/journal.pcbi.1007530
PMCID: PMC7145265

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