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TitleFragment and Structure-Based Drug Discovery for a Class C GPCR: Discovery of the mGlu5 Negative Allosteric Modulator HTL14242 (3-Chloro-5-[6-(5-fluoropyridin-2-yl)pyrimidin-4-yl]benzonitrile).
Journal, issue, pagesJ. Med. Chem., Vol. 58, Page 6653-6664, Year 2015
Publish dateJul 9, 2015 (structure data deposition date)
AuthorsChristopher, J.A. / Aves, S.J. / Bennett, K.A. / Dore, A.S. / Errey, J.C. / Jazayeri, A. / Marshall, F.H. / Okrasa, K. / Serrano-Vega, M.J. / Tehan, B.G. ...Christopher, J.A. / Aves, S.J. / Bennett, K.A. / Dore, A.S. / Errey, J.C. / Jazayeri, A. / Marshall, F.H. / Okrasa, K. / Serrano-Vega, M.J. / Tehan, B.G. / Wiggin, G.R. / Congreve, M.
External linksJ. Med. Chem. / PubMed:26225459
MethodsX-ray diffraction
Resolution2.603 - 3.101 Å
Structure data

PDB-5cgc:
Structure of the human class C GPCR metabotropic glutamate receptor 5 transmembrane domain in complex with the negative allosteric modulator 3-chloro-4-fluoro-5-[6-(1H-pyrazol-1-yl)pyrimidin-4-yl]benzonitrile
Method: X-RAY DIFFRACTION / Resolution: 3.101 Å

PDB-5cgd:
Structure of the human class C GPCR metabotropic glutamate receptor 5 transmembrane domain in complex with the negative allosteric modulator 3-chloro-5-[6-(5-fluoropyridin-2-yl)pyrimidin-4-yl]benzonitrile - (HTL14242)
Method: X-RAY DIFFRACTION / Resolution: 2.603 Å

Chemicals

ChemComp-OLA:
OLEIC ACID

ChemComp-MES:
2-(N-MORPHOLINO)-ETHANESULFONIC ACID / pH buffer*YM

ChemComp-51D:
3-chloro-4-fluoro-5-[6-(1H-pyrazol-1-yl)pyrimidin-4-yl]benzonitrile

ChemComp-HOH:
WATER

ChemComp-51E:
3-chloro-5-[6-(5-fluoropyridin-2-yl)pyrimidin-4-yl]benzonitrile

Source
  • homo sapiens (human)
  • enterobacteria phage t4 (virus)
KeywordsSIGNALING PROTEIN / 7TM / Receptor / GPCR / Membrane-Protein

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