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Structure paper

TitleDiscovery of novel pyrazolo[1,5-a]pyrimidines as potent pan-Pim inhibitors by structure- and property-based drug design.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 23, Page 3149-3153, Year 2013
Publish dateApr 4, 2013 (structure data deposition date)
AuthorsWang, X. / Magnuson, S. / Pastor, R. / Fan, E. / Hu, H. / Tsui, V. / Deng, W. / Murray, J. / Steffek, M. / Wallweber, H. ...Wang, X. / Magnuson, S. / Pastor, R. / Fan, E. / Hu, H. / Tsui, V. / Deng, W. / Murray, J. / Steffek, M. / Wallweber, H. / Moffat, J. / Drummond, J. / Chan, G. / Harstad, E. / Ebens, A.J.
External linksBioorg. Med. Chem. Lett. / PubMed:23623490
MethodsX-ray diffraction
Resolution1.954 - 2.082 Å
Structure data

PDB-4k0y:
Structure of PIM-1 kinase bound to N-(4-fluorophenyl)-7-hydroxy-5-(piperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
Method: X-RAY DIFFRACTION / Resolution: 1.954 Å

PDB-4k18:
Structure of PIM-1 kinase bound to 5-(4-cyanobenzyl)-N-(4-fluorophenyl)-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carboxamide
Method: X-RAY DIFFRACTION / Resolution: 2.051 Å

PDB-4k1b:
Structure of PIM-1 kinase bound to N-(5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-((((3R,4R)-3-fluoropiperidin-4-yl)methyl)amino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
Method: X-RAY DIFFRACTION / Resolution: 2.082 Å

Chemicals

ChemComp-1OA:
N-(4-fluorophenyl)-7-hydroxy-5-(piperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

ChemComp-PO4:
PHOSPHATE ION

ChemComp-HOH:
WATER

ChemComp-1OB:
5-(4-cyanobenzyl)-N-(4-fluorophenyl)-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carboxamide

ChemComp-1OC:
N-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-({[(3R,4R)-3-fluoropiperidin-4-yl]methyl}amino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / PIM-1 / kinase / Ser/Thr kinase / ATP-competitive / structure-based drug design / TRANSFERASE-TRANSFERASE INHIBITOR complex / kinase domain / phosphorylation

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