6VKG

Human carbonic anhydrase IX mimic with Epacadostat bound

Summary for 6VKG

Entry DOI	10.2210/pdb6vkg/pdb
Descriptor	human carbonic anhydrase IX mimic, ZINC ION, N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl]amino}-1,2,5-oxadiazole-3-carboximidamide, ... (5 entities in total)
Functional Keywords	human carbonic anhydrase ix mimic, metalloenzyme, epacadostat, metal binding protein, lyase-lyase inhibitor complex, lyase/lyase inhibitor
Biological source	Homo sapiens (Human)
Total number of polymer chains	1
Total formula weight	29922.63
Authors	Peat, T.S.,Carta, F.,Supuran, C.T. (deposition date: 2020-01-20, release date: 2020-03-04, Last modification date: 2023-10-11)
Primary citation	Angeli, A.,Peat, T.S.,Selleri, S.,Saleh Alfawaz Altamimi, A.,Supuran, C.T.,Carta, F. X-ray crystallography of Epacadostat in adduct with Carbonic Anhydrase IX. Bioorg.Chem., 97:103669-103669, 2020 Cited by PubMed 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. PubMed: 32088421 DOI: 10.1016/j.bioorg.2020.103669 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.37 Å)

Structure validation