Abstract
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•The X-ray crystallography of EPA-hCA IX mimic adduct is reported.•The binding mode of EPA within the hCA IX mimic is deciphered.•New persepectives for the anticancer properties of EPA are demonstrated.
Epacadostat (EPA), a new and promising anti-cancer small molecule is firmly established as selective inhibitor of the enzyme indoleamine 2,3-dioxygenase 1 (IDO1). The X-Ray structure of the human CA IX mimic in complex with EPA is investigated here for the first time and compared to previously reported EPA-CA II adduct. The structural information obtained are all in agreement with the in vitro kinetic data which accounted for a selective inhibition of the CA IX over the CA II isoform.