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TitleStructure-Based Optimization Strategies for G Protein-Coupled Receptor (GPCR) Allosteric Modulators: A Case Study from Analyses of New Metabotropic Glutamate Receptor 5 (mGlu5) X-ray Structures.
Journal, issue, pagesJ. Med. Chem., Vol. 62, Page 207-222, Year 2019
Publish dateJan 8, 2018 (structure data deposition date)
AuthorsChristopher, J.A. / Orgovan, Z. / Congreve, M. / Dore, A.S. / Errey, J.C. / Marshall, F.H. / Mason, J.S. / Okrasa, K. / Rucktooa, P. / Serrano-Vega, M.J. ...Christopher, J.A. / Orgovan, Z. / Congreve, M. / Dore, A.S. / Errey, J.C. / Marshall, F.H. / Mason, J.S. / Okrasa, K. / Rucktooa, P. / Serrano-Vega, M.J. / Ferenczy, G.G. / Keseru, G.M.
External linksJ. Med. Chem. / PubMed:29455526
MethodsX-ray diffraction
Resolution2.2 - 2.65 Å
Structure data

PDB-6ffh:
Crystal Structure of mGluR5 in complex with Fenobam at 2.65 A
Method: X-RAY DIFFRACTION / Resolution: 2.65 Å

PDB-6ffi:
Crystal Structure of mGluR5 in complex with MMPEP at 2.2 A
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

Chemicals

ChemComp-OLA:
OLEIC ACID

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

ChemComp-D7W:
1-(3-chlorophenyl)-3-(3-methyl-5-oxidanylidene-4~{H}-imidazol-2-yl)urea / antagonist*YM

ChemComp-OLC:
(2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate

ChemComp-HOH:
WATER

ChemComp-D8B:
2-[2-(3-methoxyphenyl)ethynyl]-6-methyl-pyridine

Source
  • homo sapiens (human)
  • enterobacteria phage t4 (virus)
KeywordsMEMBRANE PROTEIN / 7TM / RECEPTOR / GPCR / MEMBRANE-PROTEIN / SIGNALING PROTEIN

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