Table 1.

The conformational free energy difference, $∆G_{bent\to ext}^{site}$ , between the bent and extended conformations of 4f in the two intasomes.

Receptor		$\mathbf{Calculated}∆{\mathit{G}}_{\mathit{b}\mathit{e}\mathit{n}\mathit{t}\to \mathit{e}\mathit{x}\mathit{t}}^{\mathit{s}\mathit{i}\mathit{t}\mathit{e}}$ (kcal/mol)	Predicted Binding Mode
HIV-1 Intasome	Wild Type	−2.9 ± 0.4	Extended
	N117Q	−2.5 ± 0.4	Extended
	Q148S	−0.7 ± 0.3	Mixed
PFV Intasome	Wild Type	2.2 ± 0.4	Bent
	Q186N	1.4 ± 0.4	Bent
	S217Q	−0.4 ± 0.2	Mixed