1. X-ray crystallography of Epacadostat in adduct with Carbonic Anhydrase IX.
- Author
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Angeli A, Peat TS, Selleri S, Saleh Alfawaz Altamimi A, Supuran CT, and Carta F
- Subjects
- Antigens, Neoplasm chemistry, Antineoplastic Agents chemistry, Antineoplastic Agents pharmacology, Carbonic Anhydrase IX antagonists & inhibitors, Carbonic Anhydrase IX chemistry, Crystallography, X-Ray, Humans, Molecular Docking Simulation, Antigens, Neoplasm metabolism, Carbonic Anhydrase IX metabolism, Carbonic Anhydrase Inhibitors chemistry, Carbonic Anhydrase Inhibitors pharmacology, Oximes chemistry, Oximes pharmacology, Sulfonamides chemistry, Sulfonamides pharmacology
- Abstract
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., Competing Interests: Declaration of Competing Interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2020 Elsevier Inc. All rights reserved.)
- Published
- 2020
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