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4ec0

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4ec0, resolution 1.85Å ()
Ligands: , ,
Gene: GSTS, HPGDS, PGDS, PTGDS2 (Homo sapiens)
Related: 4ee0, 4edy, 4edz


Resources: FirstGlance, OCA, RCSB, PDBsum
Coordinates: save as pdb, mmCIF, xml



Contents

Crystal structure of hH-PGDS with water displacing inhibitor

Publication Abstract from PubMed

The inhibition of hH-PGDS has been proposed as a potential target for the development of anti-allergic and anti-inflammatory drugs. Herein we describe our investigation of the binding pocket of this important enzyme and our observation that two water molecules bind to our inhibitors and the enzyme. A series of compounds were prepared to the probe the importance of the water molecules in determining the binding affinity of the inhibitors to the enzyme. The study provides insight into the binding requirements for the design of potent hH-PGDS inhibitors.

Investigation of the binding pocket of human hematopoietic prostaglandin (PG) D2 synthase (hH-PGDS): A tale of two waters., Trujillo JI, Kiefer JR, Huang W, Day JE, Moon J, Jerome GM, Bono CP, Kornmeier CM, Williams ML, Kuhn C, Rennie GR, Wynn TA, Carron CP, Thorarensen A, Bioorg Med Chem Lett. 2012 Jun 1;22(11):3795-9. Epub 2012 Apr 13. PMID:22546671

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

About this Structure

4ec0 is a 2 chain structure with sequence from Homo sapiens. Full crystallographic information is available from OCA.

See Also

Reference

  • Trujillo JI, Kiefer JR, Huang W, Day JE, Moon J, Jerome GM, Bono CP, Kornmeier CM, Williams ML, Kuhn C, Rennie GR, Wynn TA, Carron CP, Thorarensen A. Investigation of the binding pocket of human hematopoietic prostaglandin (PG) D2 synthase (hH-PGDS): A tale of two waters. Bioorg Med Chem Lett. 2012 Jun 1;22(11):3795-9. Epub 2012 Apr 13. PMID:22546671 doi:10.1016/j.bmcl.2012.04.004

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