SOLUTION STRUCTURE OF HIV-1 PROTEASE-ALLOPHENYLNORSTATINE DERIVATIVE INHIBITOR COMPLEX OBTAINED FROM MOLECULAR DYNAMICS SIMULATION

Ryohei KATO; Osamu TAKAHASHI; Yoshiaki KISO; Ikuo MORIGUCHI; Shuichi HIRONO

doi:10.1248/cpb.42.176

Ryohei KATO, Osamu TAKAHASHI, Yoshiaki KISO, Ikuo MORIGUCHI, Shuichi HIRONO

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Keywords: AIDS, HIV protease inhibitor, allophenylnorstatine, molecular dynamics, solution structure

JOURNAL FREE ACCESS

1994 Volume 42 Issue 1 Pages 176-178

DOI https://doi.org/10.1248/cpb.42.176

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Abstract

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.

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