3DCR

X-ray structure of HIV-1 protease and hydrated form of ketomethylene isostere inhibitor

3DCR の概要

• エントリーDOI: 10.2210/pdb3dcr/pdb
• 関連するPDBエントリー: 3DCK
• 関連するBIRD辞書のPRD_ID: PRD_001037
• 分子名称: Chemical analogue HIV-1 protease, N~2~-[(2R,5S)-5-({(2S,3S)-2-[(N-acetyl-L-threonyl)amino]-3-methylpent-4-enoyl}amino)-2-butyl-4,4-dihydroxynonanoyl]-L-glutaminyl-L-argininamide (3 entities in total)
• 機能のキーワード: hiv-1 protease, homodimer, beta-turn, beta-strand, hydrolase, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 22322.24

構造登録者

Torbeev, V.Y.,Mandal, K.,Terechko, V.A.,Kent, S.B.H. (登録日: 2008-06-04, 公開日: 2008-08-19, 最終更新日: 2023-11-15)

主引用文献

Torbeev, V.Y.,Mandal, K.,Terechko, V.A.,Kent, S.B.H.
Crystal structure of chemically synthesized HIV-1 protease and a ketomethylene isostere inhibitor based on the p2/NC cleavage site
Bioorg.Med.Chem.Lett., 18:4554-4557, 2008

PubMed Abstract: Here we report the X-ray structures of chemically synthesized HIV-1 protease and the inactive [D25N]HIV-1 protease complexed with the ketomethylene isostere inhibitor Ac-Thr-Ile-Nle psi[CO-CH(2)]Nle-Gln-Arg.amide at 1.4 and 1.8A resolution, respectively. In complex with the active enzyme, the keto-group was found to be converted into the hydrated gem-diol, while the structure of the complex with the inactive D25N enzyme revealed an intact keto-group. These data support the general acid-general base mechanism for HIV-1 protease catalysis.

PubMed: 18657969
DOI: 10.1016/j.bmcl.2008.07.039

実験手法

X-RAY DIFFRACTION (1.4 Å)