3QLH

HIV-1 Reverse Transcriptase in Complex with Manicol at the RNase H Active Site and TMC278 (Rilpivirine) at the NNRTI Binding Pocket

Summary for 3QLH

• Entry DOI: 10.2210/pdb3qlh/pdb
• Descriptor: reverse transcriptase/ribonuclease H, (2S)-5,7-dihydroxy-9-methyl-2-(prop-1-en-2-yl)-1,2,3,4-tetrahydro-6H-benzo[7]annulen-6-one, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ... (8 entities in total)
• Functional Keywords: rnase h inhibitor, structure-based drug design, tropolone derivatives, divalent cation chelator, non-nucleoside rt inhibitor, transferase, hydrolase-inhibitor complex, hydrolase/inhibitor
• Biological source: Human immunodeficiency virus type 1 (HIV-1); More
• Cellular location: Gag-Pol polyprotein: Host cell membrane; Lipid-anchor. Matrix protein p17: Virion membrane; Lipid- anchor . Capsid protein p24: Virion . Nucleocapsid protein p7: Virion . Reverse transcriptase/ribonuclease H: Virion . Integrase: Virion : P03366 P03366
• Total number of polymer chains: 2
• Total formula weight: 114195.65

Authors

Himmel, D.M.,Wojtak, K.,Bauman, J.D.,Arnold, E. (deposition date: 2011-02-02, release date: 2011-12-21, Last modification date: 2024-03-13)

• Primary citation: Chung, S.,Himmel, D.M.,Jiang, J.K.,Wojtak, K.,Bauman, J.D.,Rausch, J.W.,Wilson, J.A.,Beutler, J.A.,Thomas, C.J.,Arnold, E.,Le Grice, S.F.; Synthesis, activity, and structural analysis of novel alpha-hydroxytropolone inhibitors of human immunodeficiency virus reverse transcriptase-associated ribonuclease H.; J.Med.Chem., 54:4462-4473, 2011; PubMed: 21568335; DOI: 10.1021/jm2000757

Experimental method

X-RAY DIFFRACTION (2.7 Å)