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Structure paper

TitleSmall-Molecule Allosteric Modulators of the Protein Kinase PDK1 from Structure-Based Docking.
Journal, issue, pagesJ. Med. Chem., Vol. 58, Page 8285-8291, Year 2015
Publish dateJan 29, 2015 (structure data deposition date)
AuthorsRettenmaier, T.J. / Fan, H. / Karpiak, J. / Doak, A. / Sali, A. / Shoichet, B.K. / Wells, J.A.
External linksJ. Med. Chem. / PubMed:26443011
MethodsX-ray diffraction
Resolution1.4 Å
Structure data

PDB-4xx9:
Crystal structure of PDK1 in complex with ATP and the PIF-pocket ligand RF4
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

Chemicals

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

ChemComp-RF4:
(2-{[2-(2,6-dimethylphenoxy)ethyl]sulfanyl}-1H-benzimidazol-1-yl)acetic acid

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsTransferase/transferase inhibitor / Protein Kinase / Allostery / Transferase-transferase inhibitor complex

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