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Structure paper

TitleDesign and Development of a Macrocyclic Series Targeting Phosphoinositide 3-Kinase delta.
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 11, Page 1386-1391, Year 2020
Publish dateJun 5, 2020 (structure data deposition date)
AuthorsSpencer, J.A. / Baldwin, I.R. / Barton, N. / Chung, C.W. / Convery, M.A. / Edwards, C.D. / Jamieson, C. / Mallett, D.N. / Rowedder, J.E. / Rowland, P. ...Spencer, J.A. / Baldwin, I.R. / Barton, N. / Chung, C.W. / Convery, M.A. / Edwards, C.D. / Jamieson, C. / Mallett, D.N. / Rowedder, J.E. / Rowland, P. / Thomas, D.A. / Hardy, C.J.
External linksAcs Med. Chem. Lett. / PubMed:32676144
MethodsX-ray diffraction
Resolution2.15 - 2.52 Å
Structure data

PDB-6zaa:
PI3K Delta in complex with methoxy(methylsulfamoyl)pyridinylN(methylpiperidinyl)dihydrobenzoxazinecarboxamide
Method: X-RAY DIFFRACTION / Resolution: 2.52 Å

PDB-6zac:
PI3K Delta in complex with [(dimethylamino)methyldihydrobenzoxazin2methoxypyridinyl]methanesulfonamide
Method: X-RAY DIFFRACTION / Resolution: 2.15 Å

PDB-6zad:
PI3K Delta in complex with methoxymethyloxathiatetraazatetracyclodocosahexaenedione
Method: X-RAY DIFFRACTION / Resolution: 2.24 Å

Chemicals

ChemComp-QD2:
4-[6-methoxy-5-(methylsulfamoyl)pyridin-3-yl]-~{N}-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide

ChemComp-HOH:
WATER

ChemComp-QDE:
~{N}-[5-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxy-pyridin-3-yl]methanesulfonamide

ChemComp-QDW:
methoxymethyloxathiatetraazatetracyclodocosahexaenedione

Source
  • mus musculus (house mouse)
KeywordsTRANSFERASE / Macrocycle / PI3K Delta / Thermodynamics

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