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Multiple drug binding modes in Mycobacterium tuberculosis CYP51B1. | LitMetric

Multiple drug binding modes in Mycobacterium tuberculosis CYP51B1.

J Inorg Biochem

Department of Chemistry, Box 870336, University of Alabama, Tuscaloosa, AL 35487-0336, United States of America.

Published: April 2020

AI Article Synopsis

  • * Researchers used CW and pulsed EPR techniques to analyze how three drug fragments bind to the heme active-site of CYP51B1.
  • * The study found complex binding modes involving the drug fragments and axial water, providing insights for the design of future CYP inhibitors.

Article Abstract

The Mycobacterium tuberculosis (Mtb) genome encodes 20 different cytochrome P450 enzymes (CYPs), many of which serve essential biosynthetic roles. CYP51B1, the Mtb version of eukaryotic sterol demethylase, remains a potential therapeutic target. The binding of three drug fragments containing nitrogen heterocycles to CYP51B1 is studied here by continuous wave (CW) and pulsed electron paramagnetic resonance (EPR) techniques to determine how each drug fragment binds to the heme active-site. All three drug fragments form a mixture of complexes, some of which retain the axial water ligand from the resting state. Hyperfine sublevel correlation spectroscopy (HYSCORE) and electron-nuclear double resonance spectroscopy (ENDOR) observe protons of the axial water and on the drug fragments that reveal drug binding modes. Binding in CYP51B1 is complicated by the presence of multiple binding modes that coexist in the same solution. These results aid our understanding of CYP-inhibitor interactions and will help guide future inhibitor design.

Download full-text PDF

Source
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7092363PMC
http://dx.doi.org/10.1016/j.jinorgbio.2020.110994DOI Listing

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