Fig.1

AZT binds to the same allosteric site as canonical P2RX7 antagonists. a Surface representation of trimeric P2X7, combining the Giant panda [PDB:5U1V] shown in grey and two chicken monomers [PDB:5XW6] shown (for illustration only) in blue and green. The approximate location of the allosteric site formed by a groove between two of the adjacent monomers is highlighted by the black box. b The optimized location of AZT (orange) compared with the experimental location of A804598 (cyan). Both molecules occupy very similar regions of space. c The optimized location of the AZT molecule inside the allosteric pocket (light blue). d The optimized locations of AZT (orange), d4T (green) and d4T-me (white). e The optimized locations of AZT (orange) and me-AZT (magenta). H-bond interactions are shown via a dotted line