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Structure paper

TitleDiscovery of GluN2A-Selective NMDA Receptor Positive Allosteric Modulators (PAMs): Tuning Deactivation Kinetics via Structure-Based Design.
Journal, issue, pagesJ. Med. Chem., Vol. 59, Page 2760-2779, Year 2016
Publish dateFeb 9, 2016 (structure data deposition date)
AuthorsVolgraf, M. / Sellers, B.D. / Jiang, Y. / Wu, G. / Ly, C.Q. / Villemure, E. / Pastor, R.M. / Yuen, P.W. / Lu, A. / Luo, X. ...Volgraf, M. / Sellers, B.D. / Jiang, Y. / Wu, G. / Ly, C.Q. / Villemure, E. / Pastor, R.M. / Yuen, P.W. / Lu, A. / Luo, X. / Liu, M. / Zhang, S. / Sun, L. / Fu, Y. / Lupardus, P.J. / Wallweber, H.J. / Liederer, B.M. / Deshmukh, G. / Plise, E. / Tay, S. / Reynen, P. / Herrington, J. / Gustafson, A. / Liu, Y. / Dirksen, A. / Dietz, M.G. / Wang, T.M. / Hanson, J.E. / Hackos, D. / Scearce-Levie, K. / Schwarz, J.B.
External linksJ. Med. Chem. / PubMed:26919761
MethodsX-ray diffraction
Resolution2.12 - 2.86 Å
Structure data

PDB-5i2k:
Structure of the human GluN1/GluN2A LBD in complex with 7-{[ethyl(4-fluorophenyl)amino]methyl}-N,2-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide (compound 19)
Method: X-RAY DIFFRACTION / Resolution: 2.86 Å

PDB-5i2n:
Structure of the human GluN1/GluN2A LBD in complex with N-ethyl-7-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide (compound 29)
Method: X-RAY DIFFRACTION / Resolution: 2.12 Å

PDB-5kdt:
Structure of the human GluN1/GluN2A LBD in complex with GNE0723
Method: X-RAY DIFFRACTION / Resolution: 2.44 Å

Chemicals

ChemComp-GLU:
GLUTAMIC ACID

ChemComp-GLY:
GLYCINE

ChemComp-67H:
7-{[ethyl(4-fluorophenyl)amino]methyl}-N,2-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide

ChemComp-HOH:
WATER

ChemComp-CA:
Unknown entry

ChemComp-67J:
N-ethyl-7-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide

ChemComp-EPE:
4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID / pH buffer*YM

ChemComp-ACT:
ACETATE ION

ChemComp-6RV:
(1~{R},2~{R})-2-[7-[[5-chloranyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxidanylidene-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile

Source
  • homo sapiens (human)
KeywordsTRANSPORT PROTEIN / GluN1 / GluN2A / receptor / NMDA / glutamate / channel

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