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. Author manuscript; available in PMC: 2017 Mar 7.
Published in final edited form as: Chemistry. 2016 Jan 19;22(11):3671–3675. doi: 10.1002/chem.201503944

Figure 2.

Figure 2

In silico analyses of D-luciferin. a) Overlay of 2 with firefly luciferase (PDB ID: 4G36) suggests that the alkyne motif will be tolerated. b) B3LYP/6-311** MO predictions[16] of the HOMO (middle) and LUMO (bottom) of the oxidzed product (top).