Extended Data Fig. 1: Docking of substrate 1a interacting with the LmrR dimer using AutoDock4.
From: Enantioselective [2+2]-cycloadditions with triplet photoenzymes
The blue sticks show substrate 1a. The yellow balls and sticks show the W96 residue. The yellow dashes show the π-π interaction between W96 and the indole moiety of 1a. The red balls show the residues pointed to the inner pocket and surrounding W96, which are reserved in the first round of evolution. The green balls show the residues pointed to the inner pocket and with close spatial distances (<10 Å) to the C(2)-C(3) double bond of indole 1a, which were screened for BpA insertion.
