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Structure paper

TitleFragment-based screen against HIV protease.
Journal, issue, pagesChem. Biol. Drug Des., Vol. 75, Page 257-268, Year 2010
Publish dateOct 27, 2009 (structure data deposition date)
AuthorsPerryman, A.L. / Zhang, Q. / Soutter, H.H. / Rosenfeld, R. / McRee, D.E. / Olson, A.J. / Elder, J.E. / David Stout, C.
External linksChem. Biol. Drug Des. / PubMed:20659109
MethodsX-ray diffraction
Resolution1.3 - 1.8 Å
Structure data

PDB-3kf0:
HIV Protease with fragment 4D9 bound
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-3kfn:
HIV Protease (PR) with inhibitor TL-3 and fragment hit 4D9 by soaking
Method: X-RAY DIFFRACTION / Resolution: 1.77 Å

PDB-3kfp:
HIV Protease (PR) with inhibitor TL-3 bound, and DMSOs in exo site
Method: X-RAY DIFFRACTION / Resolution: 1.77 Å

PDB-3kfr:
HIV Protease (PR) dimer with inhibitor TL-3 bound and fragment 1F1 in the outside/top of flap
Method: X-RAY DIFFRACTION / Resolution: 1.3 Å

PDB-3kfs:
HIV Protease (PR) dimer with inhibitor TL-3 bound and fragment 2F4 in the outside/top of flap
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-4e43:
HIV protease (PR) dimer with acetate in exo site and peptide in active site
Method: X-RAY DIFFRACTION / Resolution: 1.54 Å

Chemicals

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-4DX:
(1S,2S)-2-methylcyclohexanol

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-K:
Unknown entry

ChemComp-BME:
BETA-MERCAPTOETHANOL

ChemComp-HOH:
WATER

ChemComp-1F1:
1H-indole-6-carboxylic acid

ChemComp-2FX:
1-benzothiophen-2-ylacetic acid

ChemComp-ACT:
ACETATE ION

ChemComp-GOL:
GLYCEROL

Source
  • human immunodeficiency virus 1
  • unidentified (others)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / Protease / TL-3 inhibitor / fragment hit / Aspartyl protease / HYDROLASE-HYDROLASE INHIBITOR COMPLEX / HIV-1 / EXO SITE / HYDROLASE / HIV-1 protease / fragment screen

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