Solution Structure of HIV-1 Protease-Allophenylnorstatine Derivative Inhibitor Complex Obtained from Molecular Dynamics Simulation.

Structures of two enzyme-inhibitor complexes of human immunodeficiency virus-1 protease with allophenylnorstatine derivatives were obtained from molecular dynamics simulation in aqueous solution. The stronger inhibitor gave considerably smaller fluctuation at P3 site, which formed hydrogen bonding with the enzyme flap region.