1FQX

CRYSTAL STRUCTURE OF THE COMPLEX OF HIV-1 PROTEASE WITH A PEPTIDOMIMETIC INHIBITOR

1FQX の概要

• エントリーDOI: 10.2210/pdb1fqx/pdb
• 関連するBIRD辞書のPRD_ID: PRD_000386
• 分子名称: PROTEASE RETROPEPSIN, N-{(2S,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide (3 entities in total)
• 機能のキーワード: aspartyl protease, protease, hiv, peptidomimetic, inhibitor, drug design, hydroxyethylamine isostere, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• 由来する生物種: Human immunodeficiency virus 1
• 細胞内の位置: Matrix protein p17: Virion (Potential). Capsid protein p24: Virion (Potential). Nucleocapsid protein p7: Virion (Potential). Reverse transcriptase/ribonuclease H: Virion (Potential). Integrase: Virion (Potential): P03367
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 22311.34

構造登録者

Dohnalek, J.,Hasek, J.,Duskova, J.,Petrokova, H.,Hradilek, M.,Soucek, M.,Konvalinka, J.,Brynda, J.,Sedlacek, J.,Fabry, M. (登録日: 2000-09-07, 公開日: 2001-03-14, 最終更新日: 2024-02-07)

主引用文献

Dohnalek, J.,Hasek, J.,Duskova, J.,Petrokova, H.,Hradilek, M.,Soucek, M.,Konvalinka, J.,Brynda, J.,Sedlacek, J.,Fabry, M.
A distinct binding mode of a hydroxyethylamine isostere inhibitor of HIV-1 protease.
Acta Crystallogr.,Sect.D, 57:472-476, 2001

PubMed Abstract: Crystallization conditions for an HIV-1 protease-inhibitor complex were optimized to produce crystals suitable for X-ray diffraction experiments. The X-ray structure of the HIV-1 protease complex was solved and refined at 3.1 A resolution. In contrast to Saquinavir, the mimetic hydroxy group of the inhibitor Boc-Phe-Psi[(S)-CH(OH)CH(2)NH]-Phe-Glu-Phe-NH(2) is placed asymmetrically with respect to the non-crystallographic twofold axis of the protease dimer so that hydrogen bonds between the amino group of the inhibitor and the catalytic aspartates can be formed. The inhibitor binds in the centre of the active site by a compact network of hydrogen bonds to Gly27, Gly127, Asp25, Asp125 and via the buried water molecule W301 to Ile50 and Ile150.

PubMed: 11223536
DOI: 10.1107/S0907444900018928

実験手法

X-RAY DIFFRACTION (3.1 Å)