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TitleFragment-based campaign for the identification of potential exosite binders of HIV-1 Protease
Journal, issue, pagesto be published
Publish dateMar 31, 2017 (structure data deposition date)
AuthorsForli, S. / Tiefenbrunn, T. / Baksh, M.M. / Chang, M.W. / Perryman, A. / Garg, D. / Happer, M. / Lin, Y.-C. / Goodsell, D. / Angelina, E.L. ...Forli, S. / Tiefenbrunn, T. / Baksh, M.M. / Chang, M.W. / Perryman, A. / Garg, D. / Happer, M. / Lin, Y.-C. / Goodsell, D. / Angelina, E.L. / De Vera, I. / Kojetin, D. / Torbett, B.E. / Finn, M.G. / Elder, J. / Stout, C.D. / Olson, A.
External linksSearch PubMed
MethodsX-ray diffraction
Resolution1.8 - 3 Å
Structure data

PDB-5vck:
HIV Protease (PR) with TL-3 in the active site and (Z)-N-(thiazol-2-yl)-N'-tosylcarbamimidate in the exosite
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-5vea:
HIV Protease (PR) with TL-3 in active site and 4-methylbenzene-1,2-diamine in exosite
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-5vj3:
HIV Protease (PR) in open form with Mg2+ in active site and HIVE-9 in eye site
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-5w5w:
HIV Protease (PR) in open form with Mg2+ in active site and HIVE-9 in eye site
Method: X-RAY DIFFRACTION / Resolution: 3 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-7GC:
4-methyl-N-(thiazol-2-ylcarbamoyl)benzenesulfonamide

ChemComp-HOH:
WATER

ChemComp-9AY:
4-methylbenzene-1,2-diamine

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

ChemComp-HV9:
4-methyl-N-({1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl}carbamoyl)benzene-1-sulfonamide

ChemComp-MG:
Unknown entry

Source
  • human immunodeficiency virus 1
KeywordsHYDROLASE / protease / allostery / fragment binding / exosite / eye site

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