4TVH

HIV Protease (PR) dimer in closed form with TL-3 in active site and fragment AK-2097 in the outside/top of flap

Summary for 4TVH

• Entry DOI: 10.2210/pdb4tvh/pdb
• Related: 4TVG
• Related PRD ID: PRD_000434
• Descriptor: Protease, benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate, BETA-MERCAPTOETHANOL, ... (5 entities in total)
• Functional Keywords: hiv protease, allostery, fragment binding, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• Biological source: Human immunodeficiency virus 1
• Total number of polymer chains: 2
• Total formula weight: 22911.16

Authors

Tiefenbrunn, T.,Kislukhin, A.,Finn, M.G.,Stout, C.D. (deposition date: 2014-06-26, release date: 2014-09-17, Last modification date: 2023-09-27)

• Primary citation: Deng, N.,Forli, S.,He, P.,Perryman, A.,Wickstrom, L.,Vijayan, R.S.,Tiefenbrunn, T.,Stout, D.,Gallicchio, E.,Olson, A.J.,Levy, R.M.; Distinguishing Binders from False Positives by Free Energy Calculations: Fragment Screening Against the Flap Site of HIV Protease.; J.Phys.Chem.B, 119:976-988, 2015; PubMed: 25189630; DOI: 10.1021/jp506376z

Experimental method

X-RAY DIFFRACTION (2.195 Å)