Complete reaction mechanism of indoleamine 2,3-dioxygenase as revealed by QM/MM simulations

Indoleamine 2,3-dioxygenase (IDO) and tryptophan dioxygenase (TDO) are two heme proteins that catalyze the oxidation reaction of tryptophan (Trp) to N-formylkynurenine (NFK). Human IDO (hIDO) has recently been recognized as a potent anticancer drug target, a fact that triggered intense research on t...

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Detalles Bibliográficos
Autores principales: Capece, L., Lewis-Ballester, A., Yeh, S.-R., Estrin, D.A., Marti, M.A.
Formato: JOUR
Materias:
Amino acids
Chemical bonds
Oxygen
Porphyrins
Proteins
Proton transfer
Acid catalyst
Amino group
Anticancer drug
Bond cleavages
Comparative studies
Dioxygenases
Dioxygens
Enzyme reaction
Epoxide ring opening
Epoxide ring-opening reaction
Heme proteins
Indole rings
Indoleamine 2 ,3-dioxygenase
Inhibition mechanisms
Nucleophilic attack
Oxidation reactions
Oxygen addition
QM/MM method
Reaction catalyzed
Reaction mechanism
Superoxides
Transition state
Reaction intermediates
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_15206106_v116_n4_p1401_Capece
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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