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Default Molecular docking and NMR binding studies to identify novel inhibitors of human phosphomevalonate kinase.

Molecular docking and NMR binding studies to identify novel inhibitors of human phosphomevalonate kinase.

Related Articles Molecular docking and NMR binding studies to identify novel inhibitors of human phosphomevalonate kinase.

Biochem Biophys Res Commun. 2013 Jan 4;430(1):313-9

Authors: Boonsri P, Neumann TS, Olson AL, Cai S, Herdendorf TJ, Miziorko HM, Hannongbua S, Sem DS

Abstract
Phosphomevalonate kinase (PMK) phosphorylates mevalonate-5-phosphate (M5P) in the mevalonate pathway, which is the sole source of isoprenoids and steroids in humans. We have identified new PMK inhibitors with virtual screening, using autodock. Promising hits were verified and their affinity measured using NMR-based (1)H-(15)N heteronuclear single quantum coherence (HSQC) chemical shift perturbation and fluorescence titrations. Chemical shift changes were monitored, plotted, and fitted to obtain dissociation constants (K(d)). Tight binding compounds with K(d)'s ranging from 6-60 ?M were identified. These compounds tended to have significant polarity and negative charge, similar to the natural substrates (M5P and ATP). HSQC cross peak changes suggest that binding induces a global conformational change, such as domain closure. Compounds identified in this study serve as chemical genetic probes of human PMK, to explore pharmacology of the mevalonate pathway, as well as starting points for further drug development.


PMID: 23146631 [PubMed - indexed for MEDLINE]



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