Exploring Conformational Dynamics of the Extracellular Venus flytrap Domain of the GABA_B Receptor: A Path-Metadynamics Study.

ABSTRACT: γ-Aminobutyric acid (GABA) is the main inhibitory neurotransmitter in the central nervous system (CNS). Dysfunctional GABAergic neurotransmission is associated with numerous neurological and neuropsychiatric disorders. The GABA_B receptor (GABA_B-R) is a heterodimeric class C G protein-coupled receptor (GPCR) comprised of GABA_B1a/b and GABA_B2 subunits. The orthosteric binding site for GABA is located in the extracellular Venus flytrap (VFT) domain of the GABA_B1a/b. Knowledge about molecular mechanisms and druggable receptor conformations associated with activation is highly important to understand the receptor function and for rational drug design. Currently, the conformational changes of the receptor upon activation are not well

SUBMITTER: Evenseth LSM 

PROVIDER: S-EPMC7997371 | biostudies-literature | 2020 Apr

REPOSITORIES: biostudies-literature