4V24

Sphingosine kinase 1 in complex with PF-543

Summary for 4V24

• Entry DOI: 10.2210/pdb4v24/pdb
• Descriptor: SPHINGOSINE KINASE 1, {(2R)-1-[4-({3-METHYL-5-[(PHENYLSULFONYL)METHYL]PHENOXY}METHYL)BENZYL]PYRROLIDIN-2-YL}METHANOL, ACETATE ION, ... (4 entities in total)
• Functional Keywords: transferase, sphk1, sphingosine, kinase
• Biological source: HOMO SAPIENS (HUMAN)
• Cellular location: Cytoplasm: Q9NYA1
• Total number of polymer chains: 2
• Total formula weight: 83328.06

Authors

Elkins, J.M.,Wang, J.,Sorrell, F.,Tallant, C.,Wang, D.,Shrestha, L.,Bountra, C.,von Delft, F.,Knapp, S.,Edwards, A. (deposition date: 2014-10-05, release date: 2014-10-15, Last modification date: 2024-01-10)

Primary citation

Wang, J.,Knapp, S.,Pyne, N.J.,Pyne, S.,Elkins, J.M.
Crystal Structure of Sphingosine Kinase 1 with Pf-543.
Acs Med.Chem.Lett., 5:1329-, 2014

PubMed 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.

PubMed: 25516793
DOI: 10.1021/ML5004074

Experimental method

X-RAY DIFFRACTION (1.8 Å)