Journal
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
Volume 13, Issue 19, Pages 3337-3340Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/S0960-894X(03)00681-4
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- NIAID NIH HHS [AI 44616] Funding Source: Medline
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Monte Carlo-extended linear response (MC/ELR) calculations are used to examine the binding of efavirenz analogues with the K 103N mutant of HIV-1 reverse transcriptase (HIVRT). A regression equation previously reported for the wild type (WT) enzyme is shown to predict 47 experimental activities for the K103N mutant with a q(2)=0.55 and avg error of only 0.46 kcal/mol. Further analysis identifies the key features for binding to the K103N mutant: ligand flexibility, burial of hydrophobic surface area, and protein-ligand van der Waals interactions. (C) 2003 Elsevier Ltd. All rights reserved.
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