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Table 2 Binding free energy calculations for BI-D interactions with WT and the H171T mutant IN CCDs

From: The mechanism of H171T resistance reveals the importance of Nδ-protonated His171 for the binding of allosteric inhibitor BI-D to HIV-1 integrase

Receptor

ΔG bind(cal)

ΔG bind(exp)

WT IN (His171-doubly-protonated)

-11.2

-9.5

WT IN (His171-Nδ-protonated)

-10.1

WT IN (His171-Nδ-protonated)

-5.9

His171T IN

-6.7

-6.8

  1. Unit: kcal/mol. ΔGbind (cal) represent calculated values for BI-D binding to His171 containing either Nδ-, Nε- or doubly protonated tautomer states and H171T IN CCDs. ΔGbind (exp) values have been calculated based on the experimental data.
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Retrovirology

ISSN: 1742-4690

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