2v0m

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spinqualitylabelsall models 2v0m, resolution 3.80Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image

CRYSTAL STRUCTURE OF HUMAN P450 3A4 IN COMPLEX WITH KETOCONAZOLE

Overview

Cytochrome P450 (CYP) 3A4 is the most promiscuous of the human CYP enzymes, and contributes to the metabolism of approximately 50% of marketed drugs., It is also the isoform most often involved in unwanted drug-drug, interactions. A better understanding of the molecular mechanisms governing, CYP3A4-ligand interaction therefore would be of great importance to any, drug discovery effort. Here, we present crystal structures of human CYP3A4, in complex with two well characterized drugs: ketoconazole and, erythromycin. In contrast to previous reports, the protein undergoes, dramatic conformational changes upon ligand binding with an increase in, the active site volume by >80%. The structures represent two distinct open, conformations of CYP3A4 because ketoconazole and erythromycin induce, ... [(full description)]

About this Structure

2V0M is a [Single protein] structure of sequence from [Homo sapiens] with HEM and KLN as [ligands]. This structure superseeds the now removed PDB entry 2J0C. Structure known Active Site: AC1. Full crystallographic information is available from [OCA].

Reference

Structural basis for ligand promiscuity in cytochrome P450 3A4., Ekroos M, Sjogren T, Proc Natl Acad Sci U S A. 2006 Sep 12;103(37):13682-7. Epub 2006 Sep 5. PMID:16954191

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