4WE1

Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile (JLJ600)

Summary for 4WE1

Entry DOI	10.2210/pdb4we1/pdb
Related	4H4M 4H4O 4MFB
Descriptor	Gag-Pol polyprotein, 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}naphthalene-2-carbonitrile, MAGNESIUM ION, ... (6 entities in total)
Functional Keywords	polymerase, transferase, hydrolase, rnaseh, rnase
Biological source	Human immunodeficiency virus type 1 group M subtype B (HIV-1) More
Total number of polymer chains	2
Total formula weight	114860.99
Authors	Frey, K.M.,Anderson, K.S. (deposition date: 2014-09-09, release date: 2014-12-03, Last modification date: 2023-09-27)
Primary citation	Lee, W.G.,Frey, K.M.,Gallardo-Macias, R.,Spasov, K.A.,Bollini, M.,Anderson, K.S.,Jorgensen, W.L. Picomolar Inhibitors of HIV-1 Reverse Transcriptase: Design and Crystallography of Naphthyl Phenyl Ethers. Acs Med.Chem.Lett., 5:1259-1262, 2014 Cited by PubMed Abstract: Catechol diethers that incorporate a 6-cyano-1-naphthyl substituent have been explored as non-nucleoside inhibitors of HIV-1 reverse transcriptase (NNRTIs). Promising compounds are reported that show midpicomolar activity against the wild-type virus and sub-20 nM activity against viral variants bearing Tyr181Cys and Lys103Asn mutations in HIV-RT. An X-ray crystal structure at 2.49 Å resolution is also reported for the key compound 6e with HIV-RT. PubMed: 25408842 DOI: 10.1021/ml5003713 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (2.491 Å)

Structure validation