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Structure paper

TitleDiscovery of novel potent and highly selective glycogen synthase kinase-3 beta (GSK3 beta ) inhibitors for Alzheimer's disease: design, synthesis, and characterization of pyrazines.
Journal, issue, pagesJ. Med. Chem., Vol. 55, Page 9107-9119, Year 2012
Publish dateDec 14, 2011 (structure data deposition date)
AuthorsBerg, S. / Bergh, M. / Hellberg, S. / Hogdin, K. / Lo-Alfredsson, Y. / Soderman, P. / von Berg, S. / Weigelt, T. / Ormo, M. / Xue, Y. ...Berg, S. / Bergh, M. / Hellberg, S. / Hogdin, K. / Lo-Alfredsson, Y. / Soderman, P. / von Berg, S. / Weigelt, T. / Ormo, M. / Xue, Y. / Tucker, J. / Neelissen, J. / Jerning, E. / Nilsson, Y. / Bhat, R.
External linksJ. Med. Chem. / PubMed:22489897
MethodsX-ray diffraction
Resolution1.63 - 2.6 Å
Structure data

PDB-4acc:
GSK3b in complex with inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.21 Å

PDB-4acd:
GSK3b in complex with inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

PDB-4acg:
GSK3b in complex with inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

PDB-4ach:
GSK3b in complex with inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

PDB-4acm:
CDK2 IN COMPLEX WITH 3-AMINO-6-(4-{[2-(DIMETHYLAMINO)ETHYL]SULFAMOYL}-PHENYL)-N-PYRIDIN-3-YLPYRAZINE-2-CARBOXAMIDE
Method: X-RAY DIFFRACTION / Resolution: 1.63 Å

Chemicals

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

ChemComp-7YG:
3-AMINO-6-(4-{[2-(DIMETHYLAMINO)ETHYL]SULFAMOYL}PHENYL)-N-PYRIDIN-3-YLPYRAZINE-2-CARBOXAMIDE

ChemComp-HOH:
WATER

ChemComp-GR9:
3-AMINO-6-{4-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-N-PYRIDIN-3-YLPYRAZINE-2-CARBOXAMIDE

ChemComp-6LQ:
2-AMINO-5-{4-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-N-[4-(PYRROLIDIN-1-YLMETHYL)PYRIDIN-3-YL]PYRIDINE-3-CARBOXAMIDE

ChemComp-KDI:
3-AMINO-N-(3-METHOXYPROPYL)-6-{4-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}PYRAZINE-2-CARBOXAMIDE

ChemComp-GOL:
GLYCEROL

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / MITOSIS / CELL CYCLE / SERINE/THREONINE- PROTEIN KINASE / ATP-BINDING / CELL DIVISION / NUCLEOTIDE-BINDING

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