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Structure paper

TitleA small-molecule mimic of a peptide docking motif inhibits the protein kinase PDK1.
Journal, issue, pagesProc. Natl. Acad. Sci. USA, Vol. 111, Page 18590-18595, Year 2014
Publish dateNov 3, 2014 (structure data deposition date)
AuthorsRettenmaier, T.J. / Sadowsky, J.D. / Thomsen, N.D. / Chen, S.C. / Doak, A.K. / Arkin, M.R. / Wells, J.A.
External linksProc. Natl. Acad. Sci. USA / PubMed:25518860
MethodsX-ray diffraction
Resolution1.412 - 1.55 Å
Structure data

PDB-4rqk:
Crystal structure of PDK1 in complex with ATP and the PIF-pocket ligand RS1
Method: X-RAY DIFFRACTION / Resolution: 1.55 Å

PDB-4rqv:
Crystal structure of PDK1 in complex with ATP and the PIF-pocket ligand RS2
Method: X-RAY DIFFRACTION / Resolution: 1.502 Å

PDB-4rrv:
Crystal structure of PDK1 in complex with ATP and PIFtide
Method: X-RAY DIFFRACTION / Resolution: 1.412 Å

Chemicals

ChemComp-GOL:
GLYCEROL

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

ChemComp-R1S:
N-(6-chloro-1,3-benzothiazol-2-yl)-1-benzothiophene-3-sulfonamide

ChemComp-EPE:
4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID / pH buffer*YM

ChemComp-HOH:
WATER

ChemComp-R2S:
N-(6-chloro-1,3-benzothiazol-2-yl)-1-benzothiophene-2-sulfonamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / Protein Kinase / Phosphorylation / TRANSFERASE-TRANSFERASE INHIBITOR complex / PIFtide

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