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TitleDiscovery and Optimization of a Series of Benzothiazole Phosphoinositide 3-Kinase (PI3K)/Mammalian Target of Rapamycin (mTOR) Dual Inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 54, Page 1789-1811, Year 2011
Publish dateJan 31, 2011 (structure data deposition date)
AuthorsD'Angelo, N.D. / Kim, T.S. / Andrews, K. / Booker, S.K. / Caenepeel, S. / Chen, K. / D'Amico, D. / Freeman, D. / Jiang, J. / Liu, L. ...D'Angelo, N.D. / Kim, T.S. / Andrews, K. / Booker, S.K. / Caenepeel, S. / Chen, K. / D'Amico, D. / Freeman, D. / Jiang, J. / Liu, L. / McCarter, J.D. / San Miguel, T. / Mullady, E.L. / Schrag, M. / Subramanian, R. / Tang, J. / Wahl, R.C. / Wang, L. / Whittington, D.A. / Wu, T. / Xi, N. / Xu, Y. / Yakowec, P. / Yang, K. / Zalameda, L.P. / Zhang, N. / Hughes, P. / Norman, M.H.
External linksJ. Med. Chem. / PubMed:21332118
MethodsX-ray diffraction
Resolution2.85 - 2.9 Å
Structure data

PDB-3qjz:
Crystal structure of PI3K-gamma in complex with benzothiazole 1
Method: X-RAY DIFFRACTION / Resolution: 2.9 Å

PDB-3qk0:
Crystal structure of PI3K-gamma in complex with benzothiazole 82
Method: X-RAY DIFFRACTION / Resolution: 2.85 Å

Chemicals

ChemComp-QJZ:
N-{6-[2-(methylsulfanyl)pyrimidin-4-yl]-1,3-benzothiazol-2-yl}acetamide

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

ChemComp-QK0:
N-[6-(6-chloro-5-{[(4-fluorophenyl)sulfonyl]amino}pyridin-3-yl)-1,3-benzothiazol-2-yl]acetamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / p110 / transferase / kinase / inhibitor / ATP-binding / p84 / p101 / TRANSFERASE-TRANSFERASE INHIBITOR complex

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