Conformational changes are known to occur during binding of the anti-AIDS drug rilpivirine to HIV-1 reverse transcriptase, an essential enzyme for the replication of HIV. Vibrational spectroscopy, X-ray crystallography and simulations now show that water molecules play an essential role in this binding process, which may help it retain potency despite mutations within the binding pocket.
- Daniel G. Kuroda
- Joseph D. Bauman
- Robin M. Hochstrasser