2vd1

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{{STRUCTURE_2vd1| PDB=2vd1 | SCENE= }}
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'''COMPLEX STRUCTURE OF PROSTAGLANDIN D2 SYNTHASE AT 2.25A.'''
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===COMPLEX STRUCTURE OF PROSTAGLANDIN D2 SYNTHASE AT 2.25A.===
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==Overview==
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We describe the discovery of novel inhibitors of prostaglandin D2 synthase (PGDS) through fragment-based lead generation and structure-based drug design. A library of 2500 low-molecular-weight compounds was screened using 2D nuclear magnetic resonance (NMR), leading to the identification of 24 primary hits. Structure determination of protein-ligand complexes with the hits enabled a hit optimization process, whereby we harvested increasingly more potent inhibitors out of our corporate compound collection. Two iterative cycles were carried out, comprising NMR screening, molecular modeling, X-ray crystallography, and in vitro biochemical testing. Six novel high-resolution PGDS complex structures were determined, and 300 hit analogues were tested. This rational drug design procedure culminated in the discovery of 24 compounds with an IC 50 below 1 microM in the in vitro assay. The best inhibitor (IC 50 = 21 nM) is one of the most potent inhibitors of PGDS to date. As such, it may enable new functional in vivo studies of PGDS and the prostaglandin metabolism pathway.
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==About this Structure==
==About this Structure==
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[[Category: Prostaglandin biosynthesis]]
[[Category: Prostaglandin biosynthesis]]
[[Category: Prostaglandin d2 synthase]]
[[Category: Prostaglandin d2 synthase]]
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Revision as of 14:32, 27 July 2008

Image:2vd1.png

Template:STRUCTURE 2vd1

COMPLEX STRUCTURE OF PROSTAGLANDIN D2 SYNTHASE AT 2.25A.

Template:ABSTRACT PUBMED 18341273

About this Structure

2VD1 is a Single protein structure of sequence from Homo sapiens. Full crystallographic information is available from OCA.

Reference

Novel prostaglandin d synthase inhibitors generated by fragment-based drug design., Hohwy M, Spadola L, Lundquist B, Hawtin P, Dahmen J, Groth-Clausen I, Nilsson E, Persdotter S, von Wachenfeldt K, Folmer RH, Edman K, J Med Chem. 2008 Apr 10;51(7):2178-86. Epub 2008 Mar 15. PMID:18341273

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