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Structure paper

TitleJAK2 JH2 Fluorescence Polarization Assay and Crystal Structures for Complexes with Three Small Molecules.
Journal, issue, pagesACS Med Chem Lett, Vol. 8, Page 614-617, Year 2017
Publish dateFeb 14, 2017 (structure data deposition date)
AuthorsNewton, A.S. / Deiana, L. / Puleo, D.E. / Cisneros, J.A. / Cutrona, K.J. / Schlessinger, J. / Jorgensen, W.L.
External linksACS Med Chem Lett / PubMed:28626520
MethodsX-ray diffraction
Resolution1.645 - 2 Å
Structure data

PDB-5ut4:
JAK2 JH2 in complex with NVP-BSK805
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-5ut5:
JAK2 JH2 in complex with GLPG0634
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-5ut6:
JAK2 JH2 in complex with a diaminopyrimidine
Method: X-RAY DIFFRACTION / Resolution: 1.645 Å

Chemicals

ChemComp-DQX:
8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(1-piperidin-4-yl-1H-pyrazol-4-yl)quinoxaline

ChemComp-GOL:
GLYCEROL

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

ChemComp-HOH:
WATER

ChemComp-2HB:
N-(5-{4-[(1,1-dioxidothiomorpholin-4-yl)methyl]phenyl}[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide / medication*YM

ChemComp-ACT:
ACETATE ION

ChemComp-8MY:
4-({4-amino-6-[3-(hydroxymethyl)-1H-pyrazol-1-yl]pyrimidin-2-yl}amino)benzonitrile

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / Pseudokinase Domain / TRANSFERASE-TRANSFERASE INHIBITOR complex

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