5TER

Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 5-chloro-7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-8-methyl-2-naphthonitrile (JLJ651), a Non-nucleoside Inhibitor

Summary for 5TER

• Entry DOI: 10.2210/pdb5ter/pdb
• Related: 4RW6 4WE1 5TEP
• Descriptor: HIV-1 REVERSE TRANSCRIPTASE, P66 SUBUNIT, HIV-1 REVERSE TRANSCRIPTASE, P51 SUBUNIT, 5-chloro-7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-8-methyl-2-naphthonitrile, ... (6 entities in total)
• Functional Keywords: polymerase, reverse transcriptase, hiv, non-nucleoside inhibitor, transferase, hydrolase-dna-inhibitor complex, hydrolase-inhibitor complex, hydrolase/inhibitor
• Biological source: Human immunodeficiency virus type 1 group M subtype B (isolate BH10) (HIV-1); More
• Total number of polymer chains: 2
• Total formula weight: 114596.96

Authors

Chan, A.H.,Anderson, K.S. (deposition date: 2016-09-22, release date: 2017-01-11, Last modification date: 2023-10-04)

Primary citation

Lee, W.G.,Chan, A.H.,Spasov, K.A.,Anderson, K.S.,Jorgensen, W.L.
Design, Conformation, and Crystallography of 2-Naphthyl Phenyl Ethers as Potent Anti-HIV Agents.
ACS Med Chem Lett, 7:1156-1160, 2016

PubMed Abstract: Catechol diethers that incorporate a 7-cyano-2-naphthyl substituent are reported as non-nucleoside inhibitors of HIV-1 reverse transcriptase (NNRTIs). Many of the compounds have 1-10 nM potencies toward wild-type HIV-1. An interesting conformational effect allows two unique conformers for the naphthyl group in complexes with HIV-RT. X-ray crystal structures for and illustrate the alternatives.

PubMed: 27994756
DOI: 10.1021/acsmedchemlett.6b00390

Experimental method

X-RAY DIFFRACTION (2.7 Å)