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Structure paper

TitleNovel adenosine-derived inhibitors of 70 kDa heat shock protein, discovered through structure-based design
Journal, issue, pagesJ. Med. Chem., Vol. 52, Page 1510-1513, Year 2009
Publish dateJan 26, 2009 (structure data deposition date)
AuthorsWilliamson, D.S. / Borgognoni, J. / Clay, A. / Daniels, Z. / Dokurno, P. / Drysdale, M.J. / Foloppe, N. / Francis, G.L. / Graham, C.J. / Howes, R. ...Williamson, D.S. / Borgognoni, J. / Clay, A. / Daniels, Z. / Dokurno, P. / Drysdale, M.J. / Foloppe, N. / Francis, G.L. / Graham, C.J. / Howes, R. / Macias, A.T. / Murray, J.B. / Parsons, R. / Shaw, T. / Surgenor, A.E. / Terry, L. / Wang, Y. / Wood, M. / Massey, A.J.
External linksJ. Med. Chem. / PubMed:19256508
MethodsX-ray diffraction
Resolution2 - 2.3 Å
Structure data

PDB-3fzf:
Crystal Structure of Hsc70/Bag1 in complex with ATP
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-3fzh:
Crystal Structures of Hsc70/Bag1 in Complex with Small Molecule Inhibitors
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-3fzk:
Crystal Structures of Hsc70/Bag1 in Complex with Small Molecule Inhibitors
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-3fzl:
Crystal Structures of Hsc70/Bag1 in Complex with Small Molecule Inhibitors
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-3fzm:
Crystal Structures of Hsc70/Bag1 in Complex with Small Molecule Inhibitors
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

Chemicals

ChemComp-ATP:
ADENOSINE-5'-TRIPHOSPHATE / ATP, energy-carrying molecule*YM

ChemComp-HOH:
WATER

ChemComp-3BH:
(2R,3R,4S,5R)-2-(6,8-diaminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

ChemComp-TRS:
2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / pH buffer*YM

ChemComp-CL:
Unknown entry

ChemComp-3BK:
(2R,3R,4S,5R)-2-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

ChemComp-3FD:
4-[[(2R,3S,4R,5R)-5-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]benzonitrile

ChemComp-3GO:
4-[[(2R,3S,4R,5R)-5-[6-amino-8-(quinolin-6-ylmethylamino)purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]benzonitri

Source
  • homo sapiens (human)
KeywordsCHAPERONE / HSP70 / HSC70 / BAG1 / heat shock / protein folding / adenosine / nucleoside / nucleotide exchange factor / small molecule inhibitor / ATP-binding / nucleotide-binding / stress response / apoptosis / nucleotide

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