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Structure paper

TitleGluN2A-Selective Pyridopyrimidinone Series of NMDAR Positive Allosteric Modulators with an Improved in Vivo Profile.
Journal, issue, pagesACS Med Chem Lett, Vol. 8, Page 84-89, Year 2017
Publish dateOct 20, 2016 (structure data deposition date)
AuthorsVillemure, E. / Volgraf, M. / Jiang, Y. / Wu, G. / Ly, C.Q. / Yuen, P.W. / Lu, A. / Luo, X. / Liu, M. / Zhang, S. ...Villemure, E. / Volgraf, M. / Jiang, Y. / Wu, G. / Ly, C.Q. / Yuen, P.W. / Lu, A. / Luo, X. / Liu, M. / Zhang, S. / Lupardus, P.J. / Wallweber, H.J. / Liederer, B.M. / Deshmukh, G. / Plise, E. / Tay, S. / Wang, T.M. / Hanson, J.E. / Hackos, D.H. / Scearce-Levie, K. / Schwarz, J.B. / Sellers, B.D.
External linksACS Med Chem Lett / PubMed:28105280
MethodsX-ray diffraction
Resolution2.4 - 2.48 Å
Structure data

PDB-5tp9:
Structure of the human GluN1/GluN2A LBD in complex with compound 2 (GNE9178)
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-5tpa:
Structure of the human GluN1/GluN2A LBD in complex with compound 9 (GNE3500)
Method: X-RAY DIFFRACTION / Resolution: 2.48 Å

Chemicals

ChemComp-ACT:
ACETATE ION

ChemComp-GLU:
GLUTAMIC ACID

ChemComp-7H0:
7-{[5-chloro-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-N-ethyl-2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide

ChemComp-CA:
Unknown entry

ChemComp-GLY:
GLYCINE

ChemComp-HOH:
WATER

ChemComp-7H2:
(1R,2R)-2-(2-{[5-chloro-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-6-yl)cyclopropane-1-carbonitrile

Source
  • homo sapiens (human)
KeywordsTRANSPORT PROTEIN / NMDA receptor / glutamate / glycine / calcium channel / membrane

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