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  1. Article ; Online: Author Correction

    Noelia Ferruz / Stefan Doerr / Michelle A. Vanase-Frawley / Yaozhong Zou / Xiaomin Chen / Eric S. Marr / Robin T. Nelson / Bethany L. Kormos / Travis T. Wager / Xinjun Hou / Anabella Villalobos / Simone Sciabola / Gianni De Fabritiis

    Scientific Reports, Vol 9, Iss 1, Pp 1-

    Dopamine D3 receptor antagonist reveals a cryptic pocket in aminergic GPCRs

    2019  Volume 4

    Abstract: A correction to this article has been published and is linked from the HTML and PDF versions of this paper. The error has not been fixed in the paper. ...

    Abstract A correction to this article has been published and is linked from the HTML and PDF versions of this paper. The error has not been fixed in the paper.
    Keywords Medicine ; R ; Science ; Q
    Language English
    Publishing date 2019-04-01T00:00:00Z
    Publisher Nature Publishing Group
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

    Full text online

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  2. Article ; Online: Dopamine D3 receptor antagonist reveals a cryptic pocket in aminergic GPCRs

    Noelia Ferruz / Stefan Doerr / Michelle A. Vanase-Frawley / Yaozhong Zou / Xiaomin Chen / Eric S. Marr / Robin T. Nelson / Bethany L. Kormos / Travis T. Wager / Xinjun Hou / Anabella Villalobos / Simone Sciabola / Gianni De Fabritiis

    Scientific Reports, Vol 8, Iss 1, Pp 1-

    2018  Volume 10

    Abstract: Abstract The recent increase in the number of X-ray crystal structures of G-protein coupled receptors (GPCRs) has been enabling for structure-based drug design (SBDD) efforts. These structures have revealed that GPCRs are highly dynamic macromolecules ... ...

    Abstract Abstract The recent increase in the number of X-ray crystal structures of G-protein coupled receptors (GPCRs) has been enabling for structure-based drug design (SBDD) efforts. These structures have revealed that GPCRs are highly dynamic macromolecules whose function is dependent on their intrinsic flexibility. Unfortunately, the use of static structures to understand ligand binding can potentially be misleading, especially in systems with an inherently high degree of conformational flexibility. Here, we show that docking a set of dopamine D3 receptor compounds into the existing eticlopride-bound dopamine D3 receptor (D3R) X-ray crystal structure resulted in poses that were not consistent with results obtained from site-directed mutagenesis experiments. We overcame the limitations of static docking by using large-scale high-throughput molecular dynamics (MD) simulations and Markov state models (MSMs) to determine an alternative pose consistent with the mutation data. The new pose maintains critical interactions observed in the D3R/eticlopride X-ray crystal structure and suggests that a cryptic pocket forms due to the shift of a highly conserved residue, F6.52. Our study highlights the importance of GPCR dynamics to understand ligand binding and provides new opportunities for drug discovery.
    Keywords Medicine ; R ; Science ; Q
    Subject code 612
    Language English
    Publishing date 2018-01-01T00:00:00Z
    Publisher Nature Publishing Group
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

    Full text online

    More links

    Kategorien

    Inter-library loan at ZB MED

    Your chosen title can be delivered directly to ZB MED Cologne location if you are registered as a user at ZB MED Cologne.

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