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Structure paper

TitleIdentification of nanomolar adenosine A 2A receptor ligands using reinforcement learning and structure-based drug design.
Journal, issue, pagesNat Commun, Vol. 16, Page 5485-5485, Year 2025
Publish dateOct 15, 2024 (structure data deposition date)
AuthorsThomas, M. / Matricon, P.G. / Gillespie, R.J. / Napiorkowska, M. / Neale, H. / Mason, J.S. / Brown, J. / Harwood, K. / Fieldhouse, C. / Swain, N.A. ...Thomas, M. / Matricon, P.G. / Gillespie, R.J. / Napiorkowska, M. / Neale, H. / Mason, J.S. / Brown, J. / Harwood, K. / Fieldhouse, C. / Swain, N.A. / Geng, T. / O'Boyle, N.M. / Deflorian, F. / Bender, A. / de Graaf, C.
External linksNat Commun / PubMed:40592852
MethodsX-ray diffraction
Resolution1.715 - 1.75 Å
Structure data

PDB-9h2x:
Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with compound 7, a novel nanomolar A2A receptor antagonist from modern hit-finding with structure-guided de novo design
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-9h37:
Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with compound 9, a novel nanomolar A2A receptor antagonist from modern hit-finding with structure-guided de novo design
Method: X-RAY DIFFRACTION / Resolution: 1.715 Å

Chemicals

ChemComp-NA:
Unknown entry

ChemComp-CLR:
CHOLESTEROL

ChemComp-OLA:
OLEIC ACID

PDB-1ir1:
Crystal Structure of Spinach Ribulose-1,5-Bisphosphate Carboxylase/Oxygenase (Rubisco) Complexed with CO2, Mg2+ and 2-Carboxyarabinitol-1,5-Bisphosphate

ChemComp-HOH:
WATER

PDB-1ir0:
OXIDIZED [4Fe-4S] FERREDOXIN FROM BACILLUS THERMOPROTEOLYTICUS (FORM II)

Source
  • homo sapiens (human)
  • escherichia coli (E. coli)
KeywordsMEMBRANE PROTEIN / adenosine receptor / GPCR / antagonist / chemical hit

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