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J Chem Inf Model. 2008 Dec;48(12):2289-93. doi: 10.1021/ci800297v.

Mechanical features of Plasmodium falciparum acyl carrier protein in the delivery of substrates.

Abstract

The Acyl Carrier Protein (ACP) is a key element in the biosynthesis of fatty acids being responsible for the acyl group shuttling and delivery within a series of related enzymes. The molecular mechanism of the delivery process is poorly known, and its characterization is essential for in-depth understanding the biosynthetic machinery. A steered molecular dynamics approach has been applied to shed light on the putative delivery pathway, suggesting the small alpha3-helix act as gatekeeper for the transfer process. Preventing the delivery mechanism would be an innovative strategy for the development of pathway-based antimalarial compounds.

PMID:
19007113
DOI:
10.1021/ci800297v
[Indexed for MEDLINE]
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