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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.