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Structure paper

TitleIdentification of nanomolar adenosine A2A receptor ligands using reinforcement learning and structure-based drug design
Journal, issue, pagesTo Be Published
Publish dateOct 15, 2024 (structure data deposition date)
AuthorsMorgan, T. / Pierre, G.M. / Robert, J.G. / Maja, N. / Hannah, N. / Jonathan, S.M. / Jason, B. / Harwood, K. / Charlotte, F. / Nigel, A.S. ...Morgan, T. / Pierre, G.M. / Robert, J.G. / Maja, N. / Hannah, N. / Jonathan, S.M. / Jason, B. / Harwood, K. / Charlotte, F. / Nigel, A.S. / Tian, G. / Noel, M.O. / Francesca, D. / Andreas, B. / Chris, D.G.
External linksSearch PubMed
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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