3TH9

Crystal Structure of HIV-1 Protease Mutant Q7K V32I L63I with a cyclic sulfonamide inhibitor

3TH9 の概要

• エントリーDOI: 10.2210/pdb3th9/pdb
• 分子名称: Gag-Pol polyprotein, tert-butyl {(2S,3R)-4-[(4S)-7-fluoro-4-methyl-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate (3 entities in total)
• 機能のキーワード: enzyme inhibition, aspartic protease, hiv/aids, conformational change, amprenavir, hydrolase, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• 由来する生物種: Human immunodeficiency virus type 1 lw12.3 isolate (HIV-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): P0C6F2
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 22594.82

構造登録者

Orth, P. (登録日: 2011-08-18, 公開日: 2011-09-28, 最終更新日: 2024-02-28)

主引用文献

Ganguly, A.K.,Alluri, S.S.,Caroccia, D.,Biswas, D.,Wang, C.H.,Kang, E.,Zhang, Y.,McPhail, A.T.,Carroll, S.S.,Burlein, C.,Munshi, V.,Orth, P.,Strickland, C.
Design, Synthesis, and X-ray Crystallographic Analysis of a Novel Class of HIV-1 Protease Inhibitors.
J.Med.Chem., 54:7176-7183, 2011

PubMed Abstract: In the present paper, design, synthesis, X-ray crystallographic analysis, and HIV-1 protease inhibitory activities of a novel class of compounds are disclosed. Compounds 28-30, 32, 35, and 40 were synthesized and found to be inhibitors of the HIV-1 protease. The crucial step in their synthesis involved an unusual endo radical cyclization process. Absolute stereochemistry of the three asymmetric centers in the above compounds have been established to be (4S,2'R,3'S) for optimal potency. X-ray crystallographic analysis has been used to determine the binding mode of the inhibitors to the HIV-1 protease.

PubMed: 21916489
DOI: 10.1021/jm200778q

実験手法

X-RAY DIFFRACTION (1.34 Å)