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Structure paper

TitleDiscovery of a Potent Allosteric Kinase Modulator by Combining Computational and Synthetic Methods.
Journal, issue, pagesAngew. Chem. Int. Ed. Engl., Vol. 54, Page 13933-, Year 2015
Publish dateAug 17, 2015 (structure data deposition date)
AuthorsKroon, E. / Schulze, J.O. / Suss, E. / Camacho, C.J. / Biondi, R.M. / Domling, A.
External linksAngew. Chem. Int. Ed. Engl. / PubMed:26385475
MethodsX-ray diffraction
Resolution1.24 Å
Structure data

PDB-5ack:
Human PDK1 Kinase Domain in Complex with Allosteric Compound 7 Bound to the PIF-Pocket
Method: X-RAY DIFFRACTION / Resolution: 1.24 Å

Chemicals

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

ChemComp-SVQ:
1-(4-CHLOROPHENETHYL)-2-(2-CHLOROPHENYL)-6-OXOPIPERIDINE-3-CARBOXYLIC ACID

ChemComp-DTD:
DITHIANE DIOL

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

ChemComp-NA:
Unknown entry

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / KINASE / ALLOSTERY / VIRTUAL SCREENING / PHARMACOPHORE / MULTICOMPONENT REACTION

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