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Structure paper

TitleX-Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A 2A Adenosine Receptor Antagonists.
Journal, issue, pagesAngew. Chem. Int. Ed. Engl., Vol. 59, Page 16536-16543, Year 2020
Publish dateJun 15, 2020 (structure data deposition date)
AuthorsJespers, W. / Verdon, G. / Azuaje, J. / Majellaro, M. / Keranen, H. / Garcia-Mera, X. / Congreve, M. / Deflorian, F. / de Graaf, C. / Zhukov, A. ...Jespers, W. / Verdon, G. / Azuaje, J. / Majellaro, M. / Keranen, H. / Garcia-Mera, X. / Congreve, M. / Deflorian, F. / de Graaf, C. / Zhukov, A. / Dore, A.S. / Mason, J.S. / Aqvist, J. / Cooke, R.M. / Sotelo, E. / Gutierrez-de-Teran, H.
External linksAngew. Chem. Int. Ed. Engl. / PubMed:32542862
MethodsX-ray diffraction
Resolution1.918 - 2.13 Å
Structure data

PDB-6zdr:
Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with Chromone 4d
Method: X-RAY DIFFRACTION / Resolution: 1.918 Å

PDB-6zdv:
Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with Chromone 5d
Method: X-RAY DIFFRACTION / Resolution: 2.13 Å

Chemicals

ChemComp-QGE:
[3-(4-methyl-1,3-thiazol-2-yl)-4-oxidanylidene-6-propyl-chromen-7-yl] ethanoate

ChemComp-NA:
Unknown entry

ChemComp-CLR:
CHOLESTEROL

ChemComp-OLA:
OLEIC ACID

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

ChemComp-HOH:
WATER

ChemComp-QGW:
[2-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxidanylidene-6-propyl-chromen-7-yl] ethanoate

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

Source
  • homo sapiens (human)
  • escherichia coli (E. coli)
KeywordsPROTEIN BINDING / G protein-coupled receptor / membrane protein / receptor

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