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TitleImpact of Minor Structural Modifications on Properties of a Series of mTOR Inhibitors.
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 10, Page 1561-1567, Year 2019
Publish dateJun 21, 2018 (structure data deposition date)
AuthorsOuvry, G. / Clary, L. / Tomas, L. / Aurelly, M. / Bonnary, L. / Borde, E. / Bouix-Peter, C. / Chantalat, L. / Defoin-Platel, C. / Deret, S. ...Ouvry, G. / Clary, L. / Tomas, L. / Aurelly, M. / Bonnary, L. / Borde, E. / Bouix-Peter, C. / Chantalat, L. / Defoin-Platel, C. / Deret, S. / Forissier, M. / Harris, C.S. / Isabet, T. / Lamy, L. / Luzy, A.P. / Pascau, J. / Soulet, C. / Taddei, A. / Taquet, N. / Thoreau, E. / Varvier, E. / Vial, E. / Hennequin, L.F.
External linksAcs Med. Chem. Lett. / PubMed:31749911
MethodsX-ray diffraction
Resolution2.5 - 3 Å
Structure data

PDB-6gvf:
Crystal structure of PI3K alpha in complex with 3-(2-Amino-benzooxazol-5-yl)-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylamine
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

PDB-6gvg:
Crystal structure of PI3K alpha in complex with 3-(2-Amino-benzooxazol-5-yl)-1-isopropyl-4-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-ylamine
Method: X-RAY DIFFRACTION / Resolution: 3 Å

PDB-6gvh:
Crystal structure of PI3K alpha in complex with 3-(2-Amino-benzooxazol-5-yl)-4-chloro-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-6-ylamine
Method: X-RAY DIFFRACTION / Resolution: 2.74 Å

PDB-6gvi:
Crystal structure of PI3K alpha in complex with 3-(2-Amino-benzooxazol-5-yl)-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
Method: X-RAY DIFFRACTION / Resolution: 2.9 Å

Chemicals

ChemComp-FE5:
5-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine / inhibitor*YM

ChemComp-HOH:
WATER

ChemComp-FCZ:
5-(6-azanyl-4-methyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine

ChemComp-FDH:
5-(6-azanyl-4-chloranyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine

ChemComp-FDW:
3-(2-azanyl-1,3-benzoxazol-5-yl)-1-propan-2-yl-pyrazolo[3,4-d]pyrimidine-4,6-diamine

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / LIPID KINASE / INHIBITOR / PI3K ALPHA / TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX / TRANSFERASE-TRANSFERASE REGULATOR COMPLEX

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