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

Chemical Compounds

• Tryptophan 69%
• Simulation 47%
• N-Formylkynurenine 46%
• Dioxygen 27%
• Epoxide 24%
• Dioxygenase Reaction 16%
• Proton Transfer 16%
• Ring Opening Reaction 16%
• Drug Target 10%
• Reaction Intermediate 9%
• Acid Catalyst 9%
• Superoxide 9%
• Indole 8%
• Heme 8%
• Amino Groups 7%
• Transition State 7%
• Cleavage 6%
• Chemistry 5%
• Oxidation Reaction 4%
• Protein 3%

Physics & Astronomy

• tryptophan 100%
• epoxy compounds 49%
• simulation 28%
• oxygen 20%
• rings 13%
• reaction intermediates 10%
• indoles 10%
• inorganic peroxides 9%
• protons 8%
• attack 7%
• enzymes 7%
• cleavage 6%
• drugs 6%
• catalysts 6%
• acids 6%
• chemistry 5%
• proteins 5%
• oxidation 4%
• iron 4%
• products 4%
• atoms 3%

Engineering & Materials Science

• Oxygen 60%
• Proton transfer 54%
• Hemeproteins 33%
• Reaction intermediates 26%
• Enzymes 17%
• Atoms 15%
• Acids 13%
• Iron 13%
• Oxidation 13%
• Catalysts 12%
• Substrates 10%