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TitleDiscovery of a potent and highly selective PDK1 inhibitor via fragment-based drug discovery.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 21, Page 3078-3083, Year 2011
Publish dateDec 9, 2010 (structure data deposition date)
AuthorsErlanson, D.A. / Arndt, J.W. / Cancilla, M.T. / Cao, K. / Elling, R.A. / English, N. / Friedman, J. / Hansen, S.K. / Hession, C. / Joseph, I. ...Erlanson, D.A. / Arndt, J.W. / Cancilla, M.T. / Cao, K. / Elling, R.A. / English, N. / Friedman, J. / Hansen, S.K. / Hession, C. / Joseph, I. / Kumaravel, G. / Lee, W.C. / Lind, K.E. / McDowell, R.S. / Miatkowski, K. / Nguyen, C. / Nguyen, T.B. / Park, S. / Pathan, N. / Penny, D.M. / Romanowski, M.J. / Scott, D. / Silvian, L. / Simmons, R.L. / Tangonan, B.T. / Yang, W. / Sun, L.
External linksBioorg. Med. Chem. Lett. / PubMed:21459573
MethodsX-ray diffraction
Resolution1.8 - 3.5 Å
Structure data

PDB-3pwy:
Crystal structure of an extender (SPD28345)-modified human PDK1 complex 2
Method: X-RAY DIFFRACTION / Resolution: 3.5 Å

PDB-3qc4:
PDK1 in complex with DFG-OUT inhibitor xxx
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

Chemicals

ChemComp-SYP:
N-[2-({6-[(2-sulfanylethyl)amino]pyrimidin-4-yl}amino)ethyl]propanamide

ChemComp-MP7:
1-(3,4-difluorobenzyl)-2-oxo-N-{(1R)-2-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)oxy]-1-phenylethyl}-1,2-dihydropyridine-3-carboxamide

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / kinase / fragment-based drug discovery / tethering with extenders / TRANSFERASE-TRANSFERASE INHIBITOR complex / serine/threonine kinase / phosphorylation

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