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Structure paper

TitleCrystal structure of adenosine A 2A receptor in complex with clinical candidate Etrumadenant reveals unprecedented antagonist interaction.
Journal, issue, pagesCommun Chem, Vol. 6, Page 106-106, Year 2023
Publish dateJan 23, 2023 (structure data deposition date)
AuthorsClaff, T. / Schlegel, J.G. / Voss, J.H. / Vaassen, V.J. / Weisse, R.H. / Cheng, R.K.Y. / Markovic-Mueller, S. / Bucher, D. / Strater, N. / Muller, C.E.
External linksCommun Chem / PubMed:37264098
MethodsX-ray diffraction
Resolution2.102 - 2.114 Å
Structure data

PDB-8c9w:
Crystal structure of the adenosine A2A receptor (construct A2A-PSB2-bRIL) complexed with Etrumadenant at the orthosteric pocket
Method: X-RAY DIFFRACTION / Resolution: 2.114 Å

PDB-8cic:
Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with clinical candidate Etrumadenant
Method: X-RAY DIFFRACTION / Resolution: 2.102 Å

Chemicals

ChemComp-U30:
3-[2-azanyl-6-[1-[[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]methyl]-1,2,3-triazol-4-yl]pyrimidin-4-yl]-2-methyl-benzenecarbonitrile

ChemComp-CLR:
CHOLESTEROL

ChemComp-OLA:
OLEIC ACID

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

ChemComp-OLB:
(2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-HOH:
WATER

ChemComp-NA:
Unknown entry

Source
  • homo sapiens (human)
  • escherichia coli (E. coli)
KeywordsMEMBRANE PROTEIN / GPCR / BRIL / antagonist / purinergic signaling / cancer immunotherapy / SIGNALING PROTEIN / G-protein coupled receptor

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