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
Related4TVG
Related PRD IDPRD_000434
DescriptorProtease, 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 Keywordshiv protease, allostery, fragment binding, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
Biological sourceHuman immunodeficiency virus 1
Total number of polymer chains2
Total formula weight22911.16
Authors
Tiefenbrunn, T.,Kislukhin, A.,Finn, M.G.,Stout, C.D. (deposition date: 2014-06-26, release date: 2014-09-17, Last modification date: 2019-12-25)
Primary citationDeng, N.,Forli, S.,Gallicchio, E.,He, P.,Levy, R.M.,Olson, A.J.,Perryman, A.,Stout, D.,Tiefenbrunn, T.,Vijayan, R.S.,Wickstrom, L.
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: 110.1021/jp506376z
PDB entries with the same primary citation
Experimental method
X-RAY DIFFRACTION (2.195 Å)
Structure validation
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PDB entries from 2021-06-09