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Structure paper

TitleOptimization of a series of dipeptides with a P3 threonine residue as non-covalent inhibitors of the chymotrypsin-like activity of the human 20S proteasome.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 20, Page 6581-6586, Year 2010
Publish dateAug 13, 2010 (structure data deposition date)
AuthorsBlackburn, C. / Barrett, C. / Blank, J.L. / Bruzzese, F.J. / Bump, N. / Dick, L.R. / Fleming, P. / Garcia, K. / Hales, P. / Hu, Z. ...Blackburn, C. / Barrett, C. / Blank, J.L. / Bruzzese, F.J. / Bump, N. / Dick, L.R. / Fleming, P. / Garcia, K. / Hales, P. / Hu, Z. / Jones, M. / Liu, J.X. / Sappal, D.S. / Sintchak, M.D. / Tsu, C. / Gigstad, K.M.
External linksBioorg. Med. Chem. Lett. / PubMed:20875739
MethodsX-ray diffraction
Resolution2.6 - 2.85 Å
Structure data

PDB-3oeu:
Structure of yeast 20S open-gate proteasome with Compound 24
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

PDB-3oev:
Structure of yeast 20S open-gate proteasome with Compound 25
Method: X-RAY DIFFRACTION / Resolution: 2.85 Å

PDB-3sdi:
Structure of yeast 20S open-gate proteasome with Compound 20
Method: X-RAY DIFFRACTION / Resolution: 2.65 Å

PDB-3sdk:
Structure of yeast 20S open-gate proteasome with Compound 34
Method: X-RAY DIFFRACTION / Resolution: 2.7 Å

Chemicals

ChemComp-MG:
Unknown entry

ChemComp-OEU:
N-{(2S)-1-[(2-chlorobenzyl)amino]-1-oxo-4-phenylbutan-2-yl}-N~2~-[3-(2-methylphenyl)propanoyl]-L-threoninamide

ChemComp-MES:
2-(N-MORPHOLINO)-ETHANESULFONIC ACID / pH buffer*YM

ChemComp-HOH:
WATER

ChemComp-3OE:
4-(benzyloxy)-N-[(2S,3R)-3-hydroxy-1-{[(2S)-1-{[(3-methylthiophen-2-yl)methyl]amino}-1-oxo-4-phenylbutan-2-yl]amino}-1-oxobutan-2-yl]benzamide

ChemComp-3SD:
N~4~-(2,2-dimethylpropyl)-N~1~-{(2S)-1-[(4-methylbenzyl)amino]-1-oxo-4-phenylbutan-2-yl}-N~2~-[(5-methyl-1,2-oxazol-3-yl)carbonyl]-L-aspartamide

ChemComp-P3N:
N-[(2S)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-({(2S)-1-[(4-methylbenzyl)amino]-1-oxo-4-phenylbutan-2-yl}amino)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

Source
  • saccharomyces cerevisiae (brewer's yeast)
KeywordsHydrolase/Hydrolase Inhibitor / 20S proteasome / Hydrolase-Hydrolase Inhibitor complex

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