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Structure paper

TitleCrystallographic Fragment-Based Drug Discovery: Use of a Brominated Fragment Library Targeting HIV Protease.
Journal, issue, pagesChem. Biol. Drug Des., Vol. 83, Page 141-148, Year 2014
Publish dateApr 12, 2013 (structure data deposition date)
AuthorsTiefenbrunn, T. / Forli, S. / Happer, M. / Gonzalez, A. / Tsai, Y. / Soltis, M. / Elder, J.H. / Olson, A.J. / Stout, C.D.
External linksChem. Biol. Drug Des. / PubMed:23998903
MethodsX-ray diffraction
Resolution1.8 - 2.31 Å
Structure data

PDB-4k4p:
TL-3 inhibited Trp6Ala HIV Protease
Method: X-RAY DIFFRACTION / Resolution: 2.31 Å

PDB-4k4q:
TL-3 inhibited Trp6Ala HIV Protease with 3-bromo-2,6-dimethoxybenzoic acid bound in flap site
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-4k4r:
TL-3 inhibited Trp6Ala HIV Protease with 1-bromo-2-napthoic acid bound in exosite
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

Chemicals

ChemComp-NO3:
NITRATE ION

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-HOH:
WATER

ChemComp-BME:
BETA-MERCAPTOETHANOL

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

ChemComp-06B:
3-bromo-2,6-dimethoxybenzoic acid

ChemComp-27B:
1-bromonaphthalene-2-carboxylic acid

ChemComp-BR:
BROMIDE ION

Source
  • human immunodeficiency virus type 1
  • human immunodeficiency virus 1
KeywordsHYDROLASE/HYDROLASE INHIBITOR / fragment binding / exosite / protease / HYDROLASE-HYDROLASE INHIBITOR complex

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