2bz9: Difference between revisions
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[[Category: sterol 14alpha-demethylase]] | [[Category: sterol 14alpha-demethylase]] | ||
''Page seeded by [http://ispc.weizmann.ac.il/oca OCA ] on Tue Oct 30 | ''Page seeded by [http://ispc.weizmann.ac.il/oca OCA ] on Tue Oct 30 16:53:05 2007'' | ||
Revision as of 14:48, 30 October 2007
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LIGAND-FREE STRUCTURE OF STEROL 14ALPHA-DEMETHYLASE FROM MYCOBACTERIUM TUBERCULOSIS IN P2(1) SPACE GROUP
Overview
Sterol 14alpha-demethylase (CYP51), a major checkpoint in membrane sterol, biosynthesis, is a key target for fungal antibiotic therapy. We sought, small organic molecules for lead candidate CYP51 inhibitors. The changes, in CYP51 spectral properties following ligand binding make it a convenient, target for high throughput screening (HTS) technologies. These changes are, characteristic of either substrate binding (type I) or inhibitor binding, (type II) in the active site. We screened a library of 20,000 organic, molecules against Mycobacterium tuberculosis CYP51 (MtCYP51) and examined, the top type I and type II binding hits for their inhibitory effects, against M. tuberculosis in broth culture and spectrally for their ability, to discriminate between MtCYP51 and two reference M. ... [(full description)]
About this Structure
2BZ9 is a [Single protein] structure of sequence from [Mycobacterium tuberculosis] with HEM as [ligand]. Active as [Sterol 14-demethylase], with EC number [1.14.13.70]. Structure known Active Site: AC1. Full crystallographic information is available from [OCA].
Reference
Small Molecule Scaffolds for CYP51 Inhibitors Identified by High Throughput Screening and Defined by X-Ray Crystallography., Podust LM, von Kries JP, Eddine AN, Kim Y, Yermalitskaya LV, Kuehne R, Ouellet H, Warrier T, Altekoster M, Lee JS, Rademann J, Oschkinat H, Kaufmann SH, Waterman MR, Antimicrob Agents Chemother. 2007 Sep 10;. PMID:17846131
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