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Structure paper

TitleStructure-Based Design of Potent, Selective, and Orally Bioavailable VPS34 Kinase Inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 65, Page 11500-11512, Year 2022
Publish dateAug 11, 2021 (structure data deposition date)
AuthorsHu, D.X. / Patel, S. / Chen, H. / Wang, S. / Staben, S.T. / Dimitrova, Y.N. / Wallweber, H.A. / Lee, J.Y. / Chan, G.K.Y. / Sneeringer, C.J. ...Hu, D.X. / Patel, S. / Chen, H. / Wang, S. / Staben, S.T. / Dimitrova, Y.N. / Wallweber, H.A. / Lee, J.Y. / Chan, G.K.Y. / Sneeringer, C.J. / Prangley, M.S. / Moffat, J.G. / Wu, K.C. / Schutt, L.K. / Salphati, L. / Pang, J. / McNamara, E. / Huang, H. / Chen, Y. / Wang, Y. / Zhao, W. / Lim, J. / Murthy, A. / Siu, M.
External linksJ. Med. Chem. / PubMed:34779204
MethodsX-ray diffraction
Resolution1.67 - 1.881 Å
Structure data

PDB-7rsj:
Structure of the VPS34 kinase domain with compound 14
Method: X-RAY DIFFRACTION / Resolution: 1.881 Å

PDB-7rsp:
Structure of the VPS34 kinase domain with compound 14
Method: X-RAY DIFFRACTION / Resolution: 1.67 Å

PDB-7rsv:
Structure of the VPS34 kinase domain with compound 5
Method: X-RAY DIFFRACTION / Resolution: 1.78 Å

Chemicals

ChemComp-NA:
Unknown entry

ChemComp-7IH:
N-{4-[(7R,8R)-4-oxo-7-(propan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]pyridin-2-yl}cyclopropanecarboxamide

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-7IK:
(7R,8R)-2-[(3R)-3-methylmorpholin-4-yl]-7-(propan-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5H)-one

ChemComp-7IQ:
(5aS,8aR,9S)-2-[(3R)-3-methylmorpholin-4-yl]-5,5a,6,7,8,8a-hexahydro-4H-cyclopenta[e]pyrazolo[1,5-a]pyrazin-4-one

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE inhibitor / VPS34 inhibitor / endosomal trafficking / authophagy / ONCOPROTEIN / TRANSFERASE-TRANSFERASE inhibitor complex

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