2jiw

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Image:2jiw.gif

2jiw, resolution 1.95Å

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BACTEROIDES THETAIOTAOMICRON GH84 O-GLCNACASE IN COMPLEX WITH 2-ACETYLAMINO-2-DEOXY-1-EPIVALIENAMINE

Overview

The synthesis of an analogue of 6-epi-valienamine bearing an acetamido, group and its characterisation as an inhibitor of, beta-N-acetylglucosaminidases are described. The compound is a good, inhibitor of both human O-GlcNAcase and human beta-hexosaminidase, as well, as two bacterial beta-N-acetylglucosaminidases. A 3-D structure of the, complex of Bacteroides thetaiotaomicron BtGH84 with the inhibitor shows, the unsaturated ring is surprisingly distorted away from its favoured, solution phase conformation and reveals potential for improved inhibitor, potency.

About this Structure

2JIW is a [Single protein] structure of sequence from [Bacteroides thetaiotaomicron] with BEU as [ligand]. Active as [[1]], with EC number [3.2.1.52]. Full crystallographic information is available from [OCA].

Reference

A 1-acetamido derivative of 6-epi-valienamine: an inhibitor of a diverse group of beta-N-acetylglucosaminidases., Scaffidi A, Stubbs KA, Dennis RJ, Taylor EJ, Davies GJ, Vocadlo DJ, Stick RV, Org Biomol Chem. 2007 Sep 21;5(18):3013-9. Epub 2007 Aug 15. PMID:17728868

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