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Structure paper

TitleAdenosine-Derived Inhibitors of 78 kDa Glucose Regulated Protein (Grp78) ATPase: Insights into Isoform Selectivity.
Journal, issue, pagesJ. Med. Chem., Vol. 54, Page 4034-4041, Year 2011
Publish dateJan 13, 2010 (structure data deposition date)
AuthorsMacias, A.T. / Williamson, D.S. / Allen, N. / Borgognoni, J. / Clay, A. / Daniels, Z. / Dokurno, P. / Drysdale, M.J. / Francis, G.L. / Graham, C.J. ...Macias, A.T. / Williamson, D.S. / Allen, N. / Borgognoni, J. / Clay, A. / Daniels, Z. / Dokurno, P. / Drysdale, M.J. / Francis, G.L. / Graham, C.J. / Howes, R. / Matassova, N. / Murray, J.B. / Parsons, R. / Shaw, T. / Surgenor, A.E. / Terry, L. / Wang, Y. / Wood, M. / Massey, A.J.
External linksJ. Med. Chem. / PubMed:21526763
MethodsX-ray diffraction
Resolution1.9 - 2.3 Å
Structure data

PDB-3ldl:
Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with ATP
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-3ldn:
Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in apo form
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-3ldo:
Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with AMPPNP
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-3ldp:
Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with small molecule inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-3ldq:
Crystal structure of HSC70/BAG1 in complex with small molecule inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-3m3z:
Crystal structure of HSC70/BAG1 in complex with small molecule inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

Chemicals

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

ChemComp-MG:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-ANP:
PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER / AMP-PNP, energy-carrying molecule analogue*YM

ChemComp-3P1:
8-[(quinolin-2-ylmethyl)amino]adenosine

ChemComp-3F5:
5'-O-(2-amino-2-oxoethyl)-8-(methylamino)adenosine

Source
  • homo sapiens (human)
KeywordsCHAPERONE / GRP78 / HSP70 / HSC70 / HEAT SHOCK / PROTEIN FOLDING / ATP-BINDING / ADENOSINE / NUCLEOSIDE / NUCLEOTIDE-BINDING / STRESS RESPONSE / SMALL MOLECULE INHIBITOR / SELECTIVITY / Endoplasmic reticulum / Phosphoprotein / Apoptosis / Nucleus / PROTEIN BINDING / ENDOPLASMATIC RETICULUM / HOST-VIRUS INTERACTION / ALTERNATIVE INITIATION

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