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Structure paper

TitleSubstrate-Selective Inhibition of Protein Kinase Pdk1 by Small Compounds that Bind to the Pif-Pocket Allosteric Docking Site.
Journal, issue, pagesChem. Biol., Vol. 19, Page 1152-, Year 2012
Publish dateMay 30, 2012 (structure data deposition date)
AuthorsBusschots, K. / Lopez-Garcia, L.A. / Lammi, C. / Stroba, A. / Zeuzem, S. / Piiper, A. / Alzari, P.M. / Neimanis, S. / Arencibia, J.M. / Engel, M. ...Busschots, K. / Lopez-Garcia, L.A. / Lammi, C. / Stroba, A. / Zeuzem, S. / Piiper, A. / Alzari, P.M. / Neimanis, S. / Arencibia, J.M. / Engel, M. / Schulze, J.O. / Biondi, R.M.
External linksChem. Biol. / PubMed:22999883
MethodsX-ray diffraction
Resolution1.43 - 1.68 Å
Structure data

PDB-4aw0:
Human PDK1 Kinase Domain in Complex with Allosteric Compound PS182 Bound to the PIF-Pocket
Method: X-RAY DIFFRACTION / Resolution: 1.43 Å

PDB-4aw1:
Human PDK1 Kinase Domain in Complex with Allosteric Compound PS210 Bound to the PIF-Pocket
Method: X-RAY DIFFRACTION / Resolution: 1.68 Å

Chemicals

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

ChemComp-MJF:
[(1R)-3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]propanedioic acid

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

ChemComp-MG:
Unknown entry

ChemComp-DTD:
DITHIANE DIOL

ChemComp-HOH:
WATER

ChemComp-21O:
{(1R)-3-oxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]propyl}propanedioic acid

ChemComp-MN:
Unknown entry

ChemComp-NA:
Unknown entry

ChemComp-CL:
Unknown entry

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / ALLOSTERIC REGULATION / ALLOSTERIC SITE / PHOSPHORYLATION / AGC PROTEIN KINASE

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