Crystal structure of sphingosine kinase 1 with PF-543

Wang, Jing and Knapp, Stefan and Pyne, Nigel J. and Pyne, Susan and Elkins, Jonathan M. (2014) Crystal structure of sphingosine kinase 1 with PF-543. Medicinal Chemistry Letters, 5 (12). pp. 1329-1333. ISSN 1948-5875 (https://doi.org/10.1021/ml5004074)

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Abstract

The most potent inhibitor of Sphingosine Kinase 1 (SPHK1) so far identified is PF-543. The crystal structure of SPHK1 in complex with inhibitor PF-543 to 1.8 Å resolution reveals the inhibitor bound in a bent conformation analogous to that expected of a bound sphingosine substrate but with a rotated head group. The structural data presented will aid in the design of SPHK1 and SPHK2 inhibitors with improved properties.

ORCID iDs

Wang, Jing, Knapp, Stefan, Pyne, Nigel J. ORCID logoORCID: https://orcid.org/0000-0002-5657-4578, Pyne, Susan ORCID logoORCID: https://orcid.org/0000-0002-6608-9584 and Elkins, Jonathan M.;
CORE (COnnecting REpositories)