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TitleSmall molecule regulation of protein conformation by binding in the Flap of HIV protease.
Journal, issue, pagesAcs Chem. Biol., Vol. 8, Page 1223-1231, Year 2013
Publish dateApr 6, 2012 (structure data deposition date)
AuthorsTiefenbrunn, T. / Forli, S. / Baksh, M.M. / Chang, M.W. / Happer, M. / Lin, Y.C. / Perryman, A.L. / Rhee, J.K. / Torbett, B.E. / Olson, A.J. ...Tiefenbrunn, T. / Forli, S. / Baksh, M.M. / Chang, M.W. / Happer, M. / Lin, Y.C. / Perryman, A.L. / Rhee, J.K. / Torbett, B.E. / Olson, A.J. / Elder, J.H. / Finn, M.G. / Stout, C.D.
External linksAcs Chem. Biol. / PubMed:23540839
MethodsX-ray diffraction
Resolution1.103 - 2.445 Å
Structure data

PDB-4ej8:
Apo HIV Protease (PR) dimer in closed form with fragment 1F1 in the outside/top of flap
Method: X-RAY DIFFRACTION / Resolution: 2.347 Å

PDB-4ejd:
HIV Protease (PR) dimer in closed form with pepstatin in active site and fragment 1F1 in the outside/top of flap
Method: X-RAY DIFFRACTION / Resolution: 1.103 Å

PDB-4ejk:
HIV Protease (PR) dimer in closed form with pepstatin in active site and fragment 1F1-N in the outside/top of flap
Method: X-RAY DIFFRACTION / Resolution: 1.794 Å

PDB-4ejl:
Apo HIV Protease (PR) dimer in closed form with fragment 1F1-N in the outside/top of flap
Method: X-RAY DIFFRACTION / Resolution: 2.445 Å

Chemicals

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

ChemComp-EDO:
1,2-ETHANEDIOL

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

ChemComp-HOH:
WATER

ChemComp-BME:
BETA-MERCAPTOETHANOL

ChemComp-GOL:
GLYCEROL

ChemComp-IOP:
INDOLYLPROPIONIC ACID

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

Source
  • human immunodeficiency virus 1
  • streptomyces argenteolus subsp. toyonakensis (bacteria)
KeywordsHYDROLASE / apo protease / allostery / fragment binding / closed form / HYDROLASE/HYDROLASE INHIBITOR / HYDROLASE-HYDROLASE INHIBITOR complex

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