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TitleDistinguishing Binders from False Positives by Free Energy Calculations: Fragment Screening Against the Flap Site of HIV Protease.
Journal, issue, pagesJ. Phys. Chem. B, Vol. 119, Page 976-988, Year 2015
Publish dateJun 26, 2014 (structure data deposition date)
AuthorsDeng, N. / Forli, S. / He, P. / Perryman, A. / Wickstrom, L. / Vijayan, R.S. / Tiefenbrunn, T. / Stout, D. / Gallicchio, E. / Olson, A.J. / Levy, R.M.
External linksJ. Phys. Chem. B / PubMed:25189630
MethodsX-ray diffraction
Resolution2.18 - 2.195 Å
Structure data

PDB-4tvg:
HIV Protease (PR) dimer in closed form with pepstatin in active site and fragment AK-2097 in the outside/top of flap
Method: X-RAY DIFFRACTION / Resolution: 2.18 Å

PDB-4tvh:
HIV Protease (PR) dimer in closed form with TL-3 in active site and fragment AK-2097 in the outside/top of flap
Method: X-RAY DIFFRACTION / Resolution: 2.195 Å

Chemicals

ChemComp-K97:
3-(morpholin-4-ylmethyl)-1H-indole-6-carboxylic acid

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-3TL:
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

ChemComp-BME:
BETA-MERCAPTOETHANOL

Source
  • human immunodeficiency virus 1
  • synthetic construct (others)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / apo protease / allostery / fragment binding / HYDROLASE-HYDROLASE INHIBITOR complex / HIV protease

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