rdkit/rdkit: 2021_03_4 (Q1 2021) Release

Landrum, Gregory A.; Tosco, Paolo; Kelley, Brian P.; sriniker,; Ric,; gedeck,; Vianello, Riccardo; NadineSchneider,; Dalke, Andrew; Kawashima, Eisuke; Dan, Nianhua; Cole, Brian J.; Swain, Matt; Turk, Samo; Cosgrove, David O.; AlexanderSavelyev,; Vaucher, Alain C.; Jones, Gareth; Wójcikowski, Maciej; Probst, Daniel; godin, guillaume; Scalfani, Vincent F.; Pahl, Axel; Berenger, Francois; JLVarjo,; strets,; DoliathGavid,; Sforna, Gianluca; Jensen, Jan Holst

doi:10.5281/zenodo.5085999

2021

DOI: 10.5281/zenodo.5085999

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rdkit/rdkit: 2021_03_4 (Q1 2021) Release

Gregory A. Landrum¹,

Paolo Tosco²,

Brian P. Kelley³

et al.

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Structural basis for receptor selectivity and inverse agonism in S1P5 receptors

et al. 2022

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The bioactive lysophospholipid sphingosine-1-phosphate (S1P) acts via five different subtypes of S1P receptors (S1PRs) - S1P1-5. S1P5 is predominantly expressed in nervous and immune systems, regulating the egress of natural killer cells from lymph nodes and playing a role in immune and neurodegenerative disorders, as well as carcinogenesis. Several S1PR therapeutic drugs have been developed to treat these diseases; however, they lack receptor subtype selectivity, which leads to side effects. In this article, we describe a 2.2 Å resolution room temperature crystal structure of the human S1P5 receptor in complex with a selective inverse agonist determined by serial femtosecond crystallography (SFX) at the Pohang Accelerator Laboratory X-Ray Free Electron Laser (PAL-XFEL) and analyze its structure-activity relationship data. The structure demonstrates a unique ligand-binding mode, involving an allosteric sub-pocket, which clarifies the receptor subtype selectivity and provides a template for structure-based drug design. Together with previously published S1PR structures in complex with antagonists and agonists, our structure with S1P5-inverse agonist sheds light on the activation mechanism and reveals structural determinants of the inverse agonism in the S1PR family.

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Structural basis for receptor selectivity and inverse agonism in S1P5 receptors

et al. 2022

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rdkit/rdkit: 2021_03_4 (Q1 2021) Release

Cited by 1 publication

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Structural basis for receptor selectivity and inverse agonism in S1P5 receptors

Structural basis for receptor selectivity and inverse agonism in S1P5 receptors

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