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Structure paper

TitleGPCR Agonist-to-Antagonist Conversion: Enabling the Design of Nucleoside Functional Switches for the A 2A Adenosine Receptor.
Journal, issue, pagesJ. Med. Chem., Vol. 65, Page 11648-11657, Year 2022
Publish dateMay 16, 2022 (structure data deposition date)
AuthorsShiriaeva, A. / Park, D. / Kim, G. / Lee, Y. / Hou, X. / Jarhad, D.B. / Yu, J. / Hyun, Y.E. / Kim, W. / Gao, Z.G. ...Shiriaeva, A. / Park, D. / Kim, G. / Lee, Y. / Hou, X. / Jarhad, D.B. / Yu, J. / Hyun, Y.E. / Kim, W. / Gao, Z.G. / Jacobson, K.A. / Han, G.W. / Stevens, R.C. / Jeong, L.S. / Choi, S. / Cherezov, V.
External linksJ. Med. Chem. / PubMed:35977382
MethodsX-ray diffraction
Resolution2.05 - 2.8 Å
Structure data

PDB-8cu6:
Crystal structure of A2AAR-StaR2-S277-bRIL in complex with a novel A2a antagonist, LJ-4517
Method: X-RAY DIFFRACTION / Resolution: 2.8 Å

PDB-8cu7:
Crystal structure of A2AAR-StaR2-bRIL in complex with a novel A2a antagonist, LJ-4517
Method: X-RAY DIFFRACTION / Resolution: 2.05 Å

Chemicals

ChemComp-OLA:
OLEIC ACID

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

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-LJX:
(2R,3R,4R)-2-[(8P)-6-amino-2-(hex-1-yn-1-yl)-8-(thiophen-2-yl)-9H-purin-9-yl]oxolane-3,4-diol

ChemComp-CLR:
CHOLESTEROL

ChemComp-HOH:
WATER

ChemComp-NA:
Unknown entry

ChemComp-ETF:
TRIFLUOROETHANOL

Source
  • homo sapiens (human)
  • escherichia coli (E. coli)
KeywordsMEMBRANE PROTEIN / GPCR / A2a adenosine receptor / LCP / nucleoside / antagonist / molecular dynamics / S277A mutant

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