Ab initio quantum-chemical study on emission spectra of bioluminescent luciferases by fragment molecular orbital method

Structure of luciferase complex (PDBID: 2D1S) in which the red circle represents model 1 containing the amino acid residues within the distance of 4.5 Å from oxyluciferin and AMP, and the pink circle distinguishes between Layer 1 (outer) and Layer 2 (inner).