Table 1.

Binding interactions between DKA and HIV-1 IN (averaged over last 500 ps).

IN complex	Interaction energy (kcal/mol)	Strand transfer (ST) IC50 (μM)	Hydrophobic contacts	Distance (Å)
				E152-R199	K159-carboxylate or triazole
L-731,988	−128.4	0.17a	I141; Y143, N155, K156	8.9	4.5
L-708,906	−138.9	0.10b	V79, I141, P142, P145, Q146, S147; Q148, N155d, K156	5.0	2.6
S-1360	−137.7	0.02c	P142; P145, Q146, N155, K156	5.8	2.9

^aRef: [53].

^bRef: [17].

^cRef: [18].

^dThe nitrogen atom on the sidechain amide group of N155 also forms H-bond with L-708,906.