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Structure paper

TitleThe Discovery of GS-9901: A Potent, Selective and Metabolically Stable Inhibitor of PI3Kd
Journal, issue, pagesTo Be Published
Publish dateSep 4, 2016 (structure data deposition date)
AuthorsPatel, L. / Chandrasekhar, J. / Evarts, J. / Forseth, K. / Haran, A. / Ip, C. / Kashishian, A. / Kim, M. / Koditek, D. / Koppenol, S. ...Patel, L. / Chandrasekhar, J. / Evarts, J. / Forseth, K. / Haran, A. / Ip, C. / Kashishian, A. / Kim, M. / Koditek, D. / Koppenol, S. / Lad, L. / Lepist, E.-I. / McGrath, M.E. / Perreault, S. / Puri, K. / Villasenor, A. / Somoza, J.R. / Steiner, B. / Therrien, J. / Trilberg, J. / Phillips, G.
External linksSearch PubMed
MethodsX-ray diffraction
Resolution2.6 Å
Structure data

PDB-5t7f:
PI3Kdelta in complex with the inhibitor GS-643624
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

PDB-5t8i:
PI3Kdelta in complex with the inhibitor GS-9901
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

Chemicals

ChemComp-76C:
2,4-bis(azanyl)-6-[[(1~{S})-1-[5-chloranyl-3-(5-fluoranyl-4-methyl-pyridin-3-yl)-4-oxidanylidene-quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

ChemComp-HOH:
WATER

ChemComp-77C:
2,4-diamino-6-{[(S)-[5-chloro-8-fluoro-4-oxo-3-(pyridin-3-yl)-3,4-dihydroquinazolin-2-yl](cyclopropyl)methyl]amino}pyrimidine-5-carbonitrile

Source
  • mus musculus (house mouse)
KeywordsTransferase/Transferase Inhibitor / PI3Kdelta phosphatidylinositol-3-kinase PI(3)K / Transferase-Transferase Inhibitor complex

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