Activity predictions for efavirenz analogues with the K103N mutant of HIV reverse transcriptase.
Activity predictions for efavirenz analogues with the K103N mutant of HIV reverse transcriptase.
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DOI：
10.1016/s0960-894x(03)00681-4
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发表时间：
2003-10
影响因子：
2.7
通讯作者：
Marina Udier-Blagović;E. Watkins;J. Tirado-Rives;W. L. Jorgensen
中科院分区：
文献类型：
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作者：
Marina Udier-Blagović;E. Watkins;J. Tirado-Rives;W. L. Jorgensen
Monte Carlo-extended linear response (MC/ELR) calculations are used to examine the binding of efavirenz analogues with the K103N 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 q2=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.
